************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:05:09 2020 Host name : nazare063.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 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 .FREEZE 2 0 *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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.00000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.16 seconds Total CPU time used in HERMIT: 2.35 seconds Total wall time used in HERMIT: 0.60 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 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:05:10 2020 Host name : nazare063.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 9 | 3 1 1 0 2 1 1 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 0.25 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -198.279576827 3.68D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992975 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.616263362 8.33D-01 -3.37D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988445 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.637911625 1.96D-01 -2.16D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994554 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.639767288 5.58D-02 -1.86D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992478 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.639909809 7.14D-03 -1.43D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992976 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.639912348 8.39D-04 -2.54D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992924 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.639912391 9.65D-05 -4.31D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.639912392 1.01D-05 -6.26D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992927 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.639912392 9.89D-07 -6.14D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.639912392127 9.89D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.38751337 -2.08250576 -0.90256983 0.46218321 0.61916261 1.35816070 1.88947380 2.03738338 2.68910995 4.12234176 4.87796772 5.05907172 5.17114029 5.25303059 6.98705999 10.88579253 11.03917275 11.79873572 11.80163751 14.64812046 14.85499918 15.21160007 15.56278126 2 B3u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802 4.28035880 5.11963625 5.77825128 11.30076960 11.61228943 14.39148958 14.83637714 15.07739673 16.30501228 31.42141182 33.86264662 3 B2u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802 4.28035880 5.11963625 5.77825128 11.30076960 11.61228943 14.39148958 14.83637714 15.07739673 16.30501228 31.42141182 33.86264662 4 B1g 1.35816070 4.12234176 5.17114029 11.03917275 11.79873572 14.85499918 15.21160007 31.14157924 5 B1u -26.38670211 -1.36893234 0.38189004 0.72859069 0.98542369 1.85378547 1.94050676 2.48240241 4.08347739 4.63970882 5.34569015 5.44110596 5.65872185 6.92354689 8.51600383 11.51152618 11.98930005 12.68045514 13.92997941 15.09563263 15.11834538 15.50518163 6 B2g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909 5.17815878 5.61396771 7.15268116 12.54512127 13.91712479 14.37693016 15.28871375 15.86295772 17.66898631 31.66318832 34.47450557 7 B3g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909 5.17815878 5.61396771 7.15268116 12.54512127 13.91712479 14.37693016 15.28871375 15.86295772 17.66898631 31.66318832 34.47450557 8 Au 1.85378547 5.34569015 5.65872185 11.98930005 13.92997941 15.09563263 15.70452669 31.46968638 E(LUMO) : 0.38189004 au (symmetry 5) - E(HOMO) : -0.55481448 au (symmetry 6) ------------------------------------------ gap : 0.93670453 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.558 0.265 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.639912392127 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.139912392127 @ Final gradient norm: 0.000000989147 Date and time (Linux) : Wed Jan 22 20:05:10 2020 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0089 0.0034 0.0872 -0.0146 0.0000 0.1791 2 F :s 0.0059 0.6165 0.2441 0.0663 -0.0288 0.0000 1.0129 3 F :s -0.0001 0.0070 -0.0254 -0.8690 0.2046 0.0000 -1.8642 4 F :s -0.0018 -0.0298 0.0304 0.0686 -0.0125 -0.0000 1.8628 5 F :s -0.0021 -0.0819 0.1834 3.0487 -0.3575 -0.0000 3.0535 6 F :pz -0.0085 -0.2228 0.6560 -0.1429 -0.1618 -0.0000 -0.1312 7 F :pz 0.0043 -0.0128 -0.0031 0.1242 0.4921 0.0000 -0.6316 8 F :pz 0.0047 0.0469 -0.0138 -0.6037 -2.3504 0.0000 2.8644 9 F :pz 0.0019 0.0439 -0.0577 0.2429 1.5132 0.0000 -0.8783 10 F :dxx -0.0006 0.0004 0.0012 -0.0314 0.0045 -0.0046 -0.0635 11 F :dyy -0.0006 0.0004 0.0012 -0.0314 0.0045 0.0046 -0.0635 12 F :dzz -0.0001 0.0032 -0.0033 -0.0325 0.0077 0.0000 -0.0528 13 F :dxx 0.0009 -0.0035 0.0015 -0.0585 0.0070 -0.0258 -0.1410 14 F :dyy 0.0009 -0.0035 0.0015 -0.0585 0.0070 0.0258 -0.1410 15 F :dzz -0.0010 0.0097 -0.0137 -0.0669 0.0457 -0.0000 -0.1471 16 F :dxx -0.0000 0.0006 -0.0102 -0.5748 0.1542 -0.3224 -1.2029 17 F :dyy -0.0000 0.0006 -0.0102 -0.5748 0.1542 0.3224 -1.2029 18 F :dzz 0.0002 0.0114 -0.0287 -0.5781 0.1175 0.0000 -0.7730 19 F :fxxz -0.0001 0.0004 -0.0005 0.0035 0.0125 0.0008 -0.0123 20 F :fyyz -0.0001 0.0004 -0.0005 0.0035 0.0125 -0.0008 -0.0123 21 F :fzzz -0.0001 -0.0011 0.0014 0.0033 0.0100 -0.0000 -0.0114 22 F :fxxz -0.0001 -0.0016 -0.0030 0.0579 0.2503 0.0031 -0.3061 23 F :fyyz -0.0001 -0.0016 -0.0030 0.0579 0.2503 -0.0031 -0.3061 24 F :fzzz -0.0002 -0.0064 0.0026 0.0634 0.2461 -0.0000 -0.3138 25 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 0.0065 -0.0193 26 F :g500 -0.0003 0.0006 -0.0002 -0.0207 0.0033 0.0000 -0.0385 27 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 0.0066 -0.0504 28 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 -0.0065 -0.0193 29 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 -0.0066 -0.0504 30 F :g500 0.0001 0.0007 -0.0006 -0.0105 0.0020 0.0000 -0.0217 Orbital 8 9 10 11 12 13 1 F :s 0.1442 -0.0414 0.0000 -0.2003 -0.3548 -0.0000 2 F :s 0.8715 -0.2478 0.0000 -0.6367 -0.6584 -0.0000 3 F :s -1.3334 0.5934 0.0000 2.6528 5.0258 0.0000 4 F :s 1.7918 -2.2648 -0.0000 -3.9519 -8.7003 -0.0000 5 F :s 1.8040 0.2883 -0.0000 -1.7493 -2.3098 -0.0000 6 F :pz 0.4553 0.2786 -0.0000 0.3530 -0.1198 -0.0000 7 F :pz 1.0533 1.7196 0.0000 0.2929 0.0594 -0.0000 8 F :pz -4.9150 -5.9773 0.0000 -2.7302 0.6436 0.0000 9 F :pz 0.8873 0.0989 0.0000 0.4974 -0.1728 -0.0000 10 F :dxx -0.0440 0.0185 0.0114 0.0455 0.1704 0.0722 11 F :dyy -0.0440 0.0185 -0.0114 0.0455 0.1704 -0.0722 12 F :dzz -0.0500 0.0026 -0.0000 0.1490 0.1155 0.0000 13 F :dxx -0.0892 0.0097 -0.0013 0.1690 0.3757 0.0175 14 F :dyy -0.0892 0.0097 0.0013 0.1690 0.3757 -0.0175 15 F :dzz -0.0888 0.1313 -0.0000 0.3325 0.3967 -0.0000 16 F :dxx -0.5653 -0.1429 -0.1036 0.9772 1.1417 -0.2121 17 F :dyy -0.5653 -0.1429 0.1036 0.9772 1.1417 0.2121 18 F :dzz -0.9731 0.9138 0.0000 0.4287 1.5653 0.0000 19 F :fxxz 0.0249 0.0166 0.0260 0.0298 -0.0184 -0.0082 20 F :fyyz 0.0249 0.0166 -0.0260 0.0298 -0.0184 0.0082 21 F :fzzz 0.0216 0.0222 0.0000 0.0153 -0.0123 -0.0000 22 F :fxxz 0.5115 0.7254 -0.3139 0.3760 -0.0519 0.0639 23 F :fyyz 0.5115 0.7254 0.3139 0.3760 -0.0519 -0.0639 24 F :fzzz 0.5308 0.7050 -0.0000 0.3121 -0.1207 -0.0000 25 F :g500 -0.0179 0.0138 0.0094 0.0084 0.0657 0.0465 26 F :g500 -0.0357 0.0276 0.0000 0.0168 0.1315 0.0000 27 F :g500 -0.0249 -0.0009 0.0091 0.0941 0.0937 0.0561 28 F :g500 -0.0179 0.0138 -0.0094 0.0084 0.0657 -0.0465 29 F :g500 -0.0249 -0.0009 -0.0091 0.0941 0.0937 -0.0561 30 F :g500 -0.0136 -0.0123 0.0000 0.0658 0.0330 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554 2 F :px -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650 3 F :px -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055 4 F :px -0.0497 -1.0411 -0.1189 -0.6600 0.0000 -0.1932 -0.6520 5 F :dxz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320 6 F :dxz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412 7 F :dxz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196 8 F :fxxx -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702 9 F :fxyy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702 10 F :fxzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734 11 F :fxxx -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487 12 F :fxyy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487 13 F :fxzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213 14 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169 15 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169 16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207 Orbital 8 9 10 11 1 F :px 0.0047 -0.0000 -0.8507 5.2262 2 F :px 0.1785 0.0000 0.3443 -2.4939 3 F :px -0.4648 0.0000 1.3912 -5.6318 4 F :px -0.0116 0.0000 0.1275 -1.0748 5 F :dxz -0.1281 0.0000 0.0163 -0.0043 6 F :dxz 0.0299 -0.0000 0.1801 -0.0516 7 F :dxz 0.4571 -0.0000 -0.1082 -0.0192 8 F :fxxx -0.0048 -0.0009 -0.0630 0.0202 9 F :fxyy -0.0048 0.0027 -0.0630 0.0202 10 F :fxzz 0.0369 0.0000 0.1285 0.1243 11 F :fxxx 0.1892 -0.0113 -0.1402 0.5584 12 F :fxyy 0.1892 0.0340 -0.1402 0.5584 13 F :fxzz -0.2892 -0.0000 -0.2053 0.5003 14 F :g500 -0.0778 -0.1395 0.1371 0.0260 15 F :g500 -0.0778 0.4186 0.1371 0.0260 16 F :g500 -0.1044 0.0000 -0.1846 -0.0085 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554 2 F :py -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650 3 F :py -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055 4 F :py -0.0497 -1.0411 -0.1189 -0.6600 -0.0000 -0.1932 -0.6520 5 F :dyz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320 6 F :dyz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412 7 F :dyz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196 8 F :fxxy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702 9 F :fyyy -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702 10 F :fyzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734 11 F :fxxy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487 12 F :fyyy -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487 13 F :fyzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213 14 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169 15 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169 16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207 Orbital 8 9 10 11 1 F :py 0.0047 -0.0000 -0.8507 5.2262 2 F :py 0.1785 0.0000 0.3443 -2.4939 3 F :py -0.4648 0.0000 1.3912 -5.6318 4 F :py -0.0116 0.0000 0.1275 -1.0748 5 F :dyz -0.1281 0.0000 0.0163 -0.0043 6 F :dyz 0.0299 -0.0000 0.1801 -0.0516 7 F :dyz 0.4571 -0.0000 -0.1082 -0.0192 8 F :fxxy -0.0048 0.0027 -0.0630 0.0202 9 F :fyyy -0.0048 -0.0009 -0.0630 0.0202 10 F :fyzz 0.0369 0.0000 0.1285 0.1243 11 F :fxxy 0.1892 0.0340 -0.1402 0.5584 12 F :fyyy 0.1892 -0.0113 -0.1402 0.5584 13 F :fyzz -0.2892 -0.0000 -0.2053 0.5003 14 F :g500 -0.0778 0.4186 0.1371 0.0260 15 F :g500 -0.0778 -0.1395 0.1371 0.0260 16 F :g500 -0.1044 0.0000 -0.1846 -0.0085 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0091 -0.0227 0.1445 -0.0086 0.0000 -0.1790 -0.0408 2 F :dxy 0.0516 0.0026 0.0350 -0.1864 -0.0000 3.9346 0.8039 3 F :dxy 0.6448 0.2071 -0.4242 0.0205 -0.0000 0.1031 -0.0113 4 F :fxyz -0.0015 -0.0520 -0.0164 -0.0714 0.0000 -0.1592 0.7986 5 F :fxyz -0.0062 0.6279 0.1279 0.1097 -0.0000 0.0581 -0.3132 6 F :g500 -0.0130 -0.0188 0.0930 -0.0553 -0.2032 -0.5026 -0.1094 7 F :g500 -0.0130 -0.0188 0.0930 -0.0553 0.2032 -0.5026 -0.1094 8 F :g500 -0.0131 -0.0183 0.1122 0.4400 0.0000 -0.4700 -0.0634 Orbital 8 1 F :dxy -3.7814 2 F :dxy 15.3105 3 F :dxy -0.4244 5 F :fxyz 0.0111 6 F :g500 -1.6342 7 F :g500 -1.6342 8 F :g500 -1.6356 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0036 0.0061 0.0355 -0.0986 -0.0000 0.0900 2 F :s 0.0061 0.6824 -0.2734 0.3392 -0.0984 -0.0000 0.4382 3 F :s 0.0003 0.0053 0.1954 -0.0832 1.4868 0.0000 0.0618 4 F :s -0.0020 0.0173 -0.4394 -0.7626 1.2863 0.0000 -3.1425 5 F :s -0.0023 0.0485 -4.0058 -0.2265 -15.2693 -0.0000 -2.7062 6 F :pz -0.0086 0.2048 0.2472 -0.7662 -0.1394 -0.0000 0.7317 7 F :pz 0.0053 -0.0020 0.0027 -0.0158 0.0146 -0.0000 -0.3189 8 F :pz 0.0029 -0.0365 0.5471 0.5318 0.3449 0.0000 4.0867 9 F :pz 0.0020 -0.0298 2.3627 1.0708 4.2602 0.0000 1.7062 10 F :dxx -0.0005 0.0024 0.0006 -0.0041 0.0422 -0.0016 -0.0097 11 F :dyy -0.0005 0.0024 0.0006 -0.0041 0.0422 0.0016 -0.0097 12 F :dzz -0.0002 0.0001 -0.0131 -0.0269 0.0302 0.0000 -0.0802 13 F :dxx 0.0008 0.0005 -0.0010 -0.0150 0.0996 -0.0405 -0.0457 14 F :dyy 0.0008 0.0005 -0.0010 -0.0150 0.0996 0.0405 -0.0457 15 F :dzz -0.0004 -0.0023 0.0788 0.0499 0.1450 0.0000 0.2492 16 F :dxx 0.0002 0.0061 0.1655 -0.0699 1.3294 -0.4513 -0.0280 17 F :dyy 0.0002 0.0061 0.1655 -0.0699 1.3294 0.4513 -0.0280 18 F :dzz 0.0004 -0.0014 -0.2818 -0.6507 0.9779 0.0000 -2.3110 22 F :fxxz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 0.0029 -0.1427 23 F :fyyz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 -0.0029 -0.1427 24 F :fzzz 0.0000 0.0024 0.0667 0.0739 0.0427 -0.0000 0.1554 25 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 0.0095 0.0038 26 F :g500 -0.0002 0.0008 0.0055 0.0002 0.0325 0.0000 0.0077 27 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 0.0074 -0.0239 28 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 -0.0095 0.0038 29 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 -0.0074 -0.0239 30 F :g500 -0.0000 0.0001 -0.0112 -0.0156 0.0065 0.0000 -0.0545 Orbital 8 9 10 11 12 1 F :s 0.2204 0.0882 -0.0019 0.0000 -0.3909 2 F :s 1.2993 0.3662 0.0292 0.0000 -0.8426 3 F :s -3.1604 0.6169 -2.2202 -0.0000 6.9863 4 F :s 2.0484 -10.2618 2.8620 -0.0000 -10.1780 5 F :s 15.0820 -4.0707 5.2450 0.0000 -10.8767 6 F :pz -0.0405 -0.0368 0.5438 0.0000 0.1333 7 F :pz 0.0428 -6.1552 -2.8473 -0.0000 -0.0676 8 F :pz -1.4057 31.5302 9.5460 0.0000 1.7636 9 F :pz -3.3351 1.6347 -1.7675 -0.0000 1.8787 10 F :dxx -0.0842 0.0009 -0.0214 -0.0801 0.1701 11 F :dyy -0.0842 0.0009 -0.0214 0.0801 0.1701 12 F :dzz -0.0543 -0.1311 0.0381 -0.0000 0.1805 13 F :dxx -0.2260 -0.0841 -0.0811 -0.0048 0.5259 14 F :dyy -0.2260 -0.0841 -0.0811 0.0048 0.5259 15 F :dzz -0.2932 0.6874 -0.4857 0.0000 0.5802 16 F :dxx -2.3326 -0.2779 -1.1696 0.2838 2.4868 17 F :dyy -2.3326 -0.2779 -1.1696 -0.2838 2.4868 18 F :dzz -1.2031 -5.6682 -0.6669 -0.0000 1.7159 19 F :fxxz 0.0020 -0.0458 -0.0507 -0.0028 -0.0141 20 F :fyyz 0.0020 -0.0458 -0.0507 0.0028 -0.0141 21 F :fzzz 0.0065 -0.0543 -0.0286 -0.0000 -0.0144 22 F :fxxz 0.0745 -2.3348 -1.0325 0.0590 -0.1645 23 F :fyyz 0.0745 -2.3348 -1.0325 -0.0590 -0.1645 24 F :fzzz -0.0535 -1.8559 -1.6384 -0.0000 -0.0545 25 F :g500 -0.0332 0.0136 -0.0243 -0.0517 0.0662 26 F :g500 -0.0664 0.0271 -0.0485 -0.0000 0.1324 27 F :g500 -0.0549 -0.0261 0.0014 -0.0448 0.1336 28 F :g500 -0.0332 0.0136 -0.0243 0.0517 0.0662 29 F :g500 -0.0549 -0.0261 0.0014 0.0448 0.1336 30 F :g500 -0.0133 -0.1125 0.0491 -0.0000 0.0639 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590 2 F :px -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329 3 F :px 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502 4 F :px 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036 5 F :dxz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050 6 F :dxz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192 7 F :dxz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426 8 F :fxxx 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286 9 F :fxyy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286 10 F :fxzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720 11 F :fxxx 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254 12 F :fxyy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254 13 F :fxzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698 14 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759 15 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759 16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375 Orbital 8 9 10 11 1 F :px 0.0724 0.0000 -1.4437 5.0661 2 F :px 0.5122 -0.0000 0.8280 -2.2365 3 F :px -2.3151 -0.0000 0.9851 -6.0196 4 F :px -0.2143 0.0000 0.0539 -0.9461 5 F :dxz 0.1489 0.0000 -0.0640 -0.0749 6 F :dxz -0.1171 -0.0000 2.4305 0.8675 7 F :dxz 1.5319 -0.0000 0.8196 0.0748 8 F :fxxx -0.0184 0.0120 -0.0271 0.0337 9 F :fxyy -0.0184 -0.0361 -0.0271 0.0337 10 F :fxzz 0.0519 0.0000 -0.0133 0.0246 11 F :fxxx 0.2853 0.0074 -0.0894 0.5884 12 F :fxyy 0.2853 -0.0223 -0.0894 0.5884 13 F :fxzz -0.8888 0.0000 -0.5565 0.5832 14 F :g500 0.0808 -0.1496 -0.4267 -0.1409 15 F :g500 0.0808 0.4489 -0.4267 -0.1409 16 F :g500 0.0785 0.0000 -0.0823 -0.0642 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590 2 F :py -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329 3 F :py 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502 4 F :py 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036 5 F :dyz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050 6 F :dyz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192 7 F :dyz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426 8 F :fxxy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286 9 F :fyyy 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286 10 F :fyzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720 11 F :fxxy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254 12 F :fyyy 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254 13 F :fyzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698 14 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759 15 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759 16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375 Orbital 8 9 10 11 1 F :py 0.0724 0.0000 -1.4437 5.0661 2 F :py 0.5122 -0.0000 0.8280 -2.2365 3 F :py -2.3151 -0.0000 0.9851 -6.0196 4 F :py -0.2143 0.0000 0.0539 -0.9461 5 F :dyz 0.1489 0.0000 -0.0640 -0.0749 6 F :dyz -0.1171 -0.0000 2.4305 0.8675 7 F :dyz 1.5319 -0.0000 0.8196 0.0748 8 F :fxxy -0.0184 -0.0361 -0.0271 0.0337 9 F :fyyy -0.0184 0.0120 -0.0271 0.0337 10 F :fyzz 0.0519 0.0000 -0.0133 0.0246 11 F :fxxy 0.2853 -0.0223 -0.0894 0.5884 12 F :fyyy 0.2853 0.0074 -0.0894 0.5884 13 F :fyzz -0.8888 0.0000 -0.5565 0.5832 14 F :g500 0.0808 0.4489 -0.4267 -0.1409 15 F :g500 0.0808 -0.1496 -0.4267 -0.1409 16 F :g500 0.0785 0.0000 -0.0823 -0.0642 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0033 -0.1602 0.0276 0.0000 0.0385 -0.2084 0.0271 2 F :dxy 0.0811 -0.0096 -0.0005 -0.0000 -1.1566 3.9632 -0.3183 3 F :dxy 0.9027 0.5676 -0.4789 -0.0000 -0.1643 0.1203 0.2066 4 F :fxyz 0.0019 -0.0056 -0.0736 0.0000 0.2113 0.1188 0.8124 5 F :fxyz -0.0058 0.1180 0.9962 -0.0000 0.1766 0.0198 -0.6441 6 F :g500 -0.0190 -0.1033 0.0188 -0.2050 0.2244 -0.4770 0.0038 7 F :g500 -0.0190 -0.1033 0.0188 0.2050 0.2244 -0.4770 0.0038 8 F :g500 -0.0149 -0.0896 0.0278 0.0000 -0.3415 -0.6597 0.2547 Orbital 8 1 F :dxy -3.7972 2 F :dxy 15.3517 3 F :dxy -0.4892 5 F :fxyz -0.0108 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6275 Total CPU time used in SIRIUS : 0.61 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Wed Jan 22 20:05:10 2020 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3875 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3867 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.1769736076433617 Iter. 1: Coupled cluster CC2 energy : -199.1769426366240623 Iter. 2: Coupled cluster CC2 energy : -199.1799046808312141 Iter. 3: Coupled cluster CC2 energy : -199.1801840078588270 Iter. 4: Coupled cluster CC2 energy : -199.1801178100497509 Iter. 5: Coupled cluster CC2 energy : -199.1801196483711180 Iter. 6: Coupled cluster CC2 energy : -199.1801209469708738 Iter. 7: Coupled cluster CC2 energy : -199.1801211028302987 Iter. 8: Coupled cluster CC2 energy : -199.1801210778622817 Iter. 9: Coupled cluster CC2 energy : -199.1801210795968586 CC2 energy converged to within 0.10D-07 is -199.180121079597 Final 2-norm of the CC vector function: 2.92998239D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total MP2 energy: -199.1769736076 Total CC2 energy: -199.1801210796 +--------------------------------------------+ ! 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: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8371008449 22.7786727141 2 0.8914279298 24.2569878926 3 0.9832007902 26.7542544576 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.343020234657786 @@ 1 2 -198.288693149823217 @@ 1 3 -198.196920289400708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7722 % Double Excitation Contribution : 3.2278 % ||T1||/||T2|| : 5.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.689823 | | 7 7 | 1 1 | 128 | | 0.689823 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037271 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037271 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042545 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042545 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042172 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9268 % Double Excitation Contribution : 4.0732 % ||T1||/||T2|| : 4.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.667546 | | 7 7 | 1 1 | 128 | | 0.667546 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.043164 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.071088 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.043164 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.046871 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6339 % Double Excitation Contribution : 3.3661 % ||T1||/||T2|| : 5.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.036806 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048029 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048029 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.054130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7977402569 21.7076166296 2 0.8226010933 22.3841144023 3 0.9457800422 25.7359841069 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.382380822719369 @@ 1 2 -198.357519986262417 @@ 1 3 -198.234341037380943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9978 % Double Excitation Contribution (+/-): 0.4510 % / 0.5512 % ||T1||/||T2|| : 9.9389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.669395 | | 7 7 | 1 1 | 128 | | 0.669395 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.3746 % / 0.8060 % ||T1||/||T2|| : 9.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.691046 | | 7 7 | 1 1 | 128 | | -0.691046 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8108 % Double Excitation Contribution (+/-): 0.4133 % / 0.7759 % ||T1||/||T2|| : 9.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.957329 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024519 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024519 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.031178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021811 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 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 0.4796033219 13.0506702601 2 0.7136105717 19.4183314424 3 0.9481339863 25.8000381844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.700517757714778 @@ 2 2 -198.466510507910527 @@ 2 3 -198.231987093273290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0642 % Double Excitation Contribution : 2.9358 % ||T1||/||T2|| : 5.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.878182 | | 5 6 | 2 1 | 82 | | -0.431667 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4462 % Double Excitation Contribution : 3.5538 % ||T1||/||T2|| : 5.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.414396 | | 5 6 | 2 1 | 82 | | 0.878723 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047440 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.039237 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055915 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.051038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9621 % Double Excitation Contribution : 5.0379 % ||T1||/||T2|| : 4.3416 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 | 31 | | 0.959043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053156 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051521 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.088105 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.055625 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.045949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 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 0.4282909164 11.6543886798 2 0.6891515003 18.7527662540 3 0.9261691637 25.2023449581 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.751830163195137 @@ 2 2 -198.490969579280659 @@ 2 3 -198.253951915850621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.2907 % / 0.6419 % ||T1||/||T2|| : 10.3065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.837737 | | 5 6 | 2 1 | 82 | | -0.520267 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.4093 % / 0.8596 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.503292 | | 5 6 | 2 1 | 82 | | 0.839512 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.025003 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024816 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.024048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2859 % Double Excitation Contribution (+/-): 0.5762 % / 1.1379 % ||T1||/||T2|| : 7.5722 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 | 31 | | 0.950525 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.040262 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.043157 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.026318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026185 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4796033219 13.0506702601 2 0.7136105717 19.4183314424 3 0.9481339863 25.8000381844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.700517757714778 @@ 3 2 -198.466510507910527 @@ 3 3 -198.231987093273290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0642 % Double Excitation Contribution : 2.9358 % ||T1||/||T2|| : 5.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.878182 | | 5 7 | 2 1 | 90 | | -0.431667 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4462 % Double Excitation Contribution : 3.5538 % ||T1||/||T2|| : 5.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.414396 | | 5 7 | 2 1 | 90 | | 0.878723 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.039237 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047440 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055915 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.051038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9621 % Double Excitation Contribution : 5.0379 % ||T1||/||T2|| : 4.3416 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 | 39 | | 0.959043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053156 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051521 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.045949 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.088105 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.055625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4282909164 11.6543886798 2 0.6891515003 18.7527662540 3 0.9261691637 25.2023449581 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.751830163195137 @@ 3 2 -198.490969579280659 @@ 3 3 -198.253951915850621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.2907 % / 0.6419 % ||T1||/||T2|| : 10.3065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.837737 | | 5 7 | 2 1 | 90 | | -0.520267 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.4093 % / 0.8596 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.503292 | | 5 7 | 2 1 | 90 | | 0.839512 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.025003 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024816 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.024048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2859 % Double Excitation Contribution (+/-): 0.5762 % / 1.1379 % ||T1||/||T2|| : 7.5722 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 | 39 | | 0.950525 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.040262 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.043157 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.026318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8370567735 22.7774734686 2 0.8371011402 22.7786807482 3 1.0353794243 28.1741073190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.343064306120624 @@ 4 2 -198.343019939412130 @@ 4 3 -198.144741655251295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5252 % Double Excitation Contribution : 3.4748 % ||T1||/||T2|| : 5.2706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.687748 | | 7 6 | 1 1 | 55 | | 0.688411 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038637 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038635 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038594 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038596 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.041902 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.041943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.037281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3368 % Double Excitation Contribution : 3.6632 % ||T1||/||T2|| : 5.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688159 | | 7 6 | 1 1 | 55 | | 0.688381 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044002 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040897 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.043989 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040885 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.042074 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9588 % Double Excitation Contribution : 5.0412 % ||T1||/||T2|| : 4.3401 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 | 32 | | 0.684393 | | 3 2 | 1 1 | 17 | | 0.684452 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.064184 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.064178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044905 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8226017302 22.3841317324 2 0.8375740455 22.7915491566 3 1.0279033753 27.9706736748 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.357519349391680 @@ 4 2 -198.342547034089108 @@ 4 3 -198.152217704342576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.3746 % / 0.8060 % ||T1||/||T2|| : 9.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691048 | | 7 6 | 1 1 | 55 | | 0.691043 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005071 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004869 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006910 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004772 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005071 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006910 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004771 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004869 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004921 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004921 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007568 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.006432 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006432 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006413 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006413 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007568 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013201 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014381 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008072 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007050 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004744 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005880 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009893 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004940 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006000 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008418 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011163 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007441 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008897 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.018082 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008528 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006233 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007193 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016530 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009211 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007867 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015521 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008966 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007694 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006233 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007193 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.018082 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008528 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013201 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014382 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008073 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007050 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015521 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008966 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007694 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004744 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005880 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009893 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006000 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.009211 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008418 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011163 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007442 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008897 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016531 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007868 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006566 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007759 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007062 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019833 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.020597 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005691 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006637 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009515 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007708 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006876 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004725 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007081 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005421 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007916 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007620 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011505 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009006 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008031 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006566 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007759 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007062 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019833 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020598 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005691 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006637 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011505 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009006 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008031 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008165 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004689 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.009515 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007708 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006876 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.004725 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007081 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005421 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007917 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007620 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008165 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.004346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.4017 % / 0.8918 % ||T1||/||T2|| : 8.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.695970 | | 7 6 | 1 1 | 55 | | 0.695971 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005140 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.005183 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004860 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004860 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005140 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004860 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004860 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.005183 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005074 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005074 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007880 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007710 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.007710 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006975 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006975 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007880 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013787 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014800 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008263 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007103 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004815 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005975 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010056 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.005016 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006092 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008578 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011370 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007575 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009055 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021110 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008742 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006325 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007294 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017966 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009961 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007672 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016126 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009261 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007821 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006325 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007294 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021110 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008742 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013787 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014800 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008263 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007103 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016126 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009261 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007821 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.004815 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005975 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010056 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.005016 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006092 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009961 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008578 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011371 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007575 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009055 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017966 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007672 | | 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006742 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.008065 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007387 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020453 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021218 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005805 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006770 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010104 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007807 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006745 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004848 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007250 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005570 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.008116 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007796 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012069 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009294 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008224 | | 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006742 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008065 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007387 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.020453 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.021218 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005805 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006770 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012069 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009294 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008224 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010003 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004827 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010104 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007807 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006745 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.004848 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007250 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005570 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008116 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007796 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010003 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004827 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004589 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.004658 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.004589 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.004658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.004549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1644 % Double Excitation Contribution (+/-): 0.6135 % / 1.2221 % ||T1||/||T2|| : 7.3129 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 | 32 | | 0.690658 | | 3 2 | 1 1 | 17 | | 0.690808 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.030713 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.030703 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.032633 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.032623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027097 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6774440604 18.4341906096 2 0.6957581164 18.9325414232 3 0.8920686987 24.2744241022 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.502677019150440 @@ 5 2 -198.484362963175073 @@ 5 3 -198.288052380889269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4530 % Double Excitation Contribution : 3.5470 % ||T1||/||T2|| : 5.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692326 | | 3 7 | 1 1 | 129 | | -0.692326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042877 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.042877 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.058144 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.038988 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.058144 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0512 % Double Excitation Contribution : 3.9488 % ||T1||/||T2|| : 4.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.675116 | | 3 7 | 1 1 | 129 | | 0.675116 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.045507 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.045507 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.057852 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047116 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047116 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6320 % Double Excitation Contribution : 3.3680 % ||T1||/||T2|| : 5.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.936209 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.073098 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036704 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459491641 17.5771708839 2 0.6661716944 18.1274539267 3 0.7865302998 21.4025781795 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.534171915517931 @@ 5 2 -198.513949385176943 @@ 5 3 -198.393590779839798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9018 % Double Excitation Contribution (+/-): 0.4258 % / 0.6724 % ||T1||/||T2|| : 9.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694560 | | 3 7 | 1 1 | 129 | | 0.694560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007058 | | 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | 0.008024 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.007940 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.007940 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020638 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020638 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006773 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006773 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007058 | | 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.008024 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004936 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005036 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004936 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005036 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006464 | | 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.007924 | | 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004755 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007368 | | 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006464 | | 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.007924 | | 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004755 | | 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006713 | | 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006713 | | 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004382 | | 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.009426 | | 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004483 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.013227 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.016234 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | -0.004991 | | 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.008103 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007927 | | 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010041 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006695 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007234 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | 0.005233 | | 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | -0.006320 | | 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | -0.004857 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007433 | | 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009065 | | 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010044 | | 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007830 | | 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006578 | | 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008027 | | 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008658 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007823 | | 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | -0.005561 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.018999 | | 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004382 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007927 | | 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010041 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006695 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007234 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.005233 | | 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006320 | | 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009426 | | 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004483 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.020452 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007425 | | 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008027 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004261 | | 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008658 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006621 | | 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006578 | | 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.004857 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007433 | | 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009065 | | 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010044 | | 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007830 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007823 | | 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.005561 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.016234 | | 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.008103 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.018999 | | 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.004825 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.007409 | | 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | -0.005533 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.020321 | | 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005622 | | 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004842 | | 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007461 | | 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004487 | | 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004487 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004926 | | 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | -0.004783 | | 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004518 | | 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004518 | | 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.004825 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.007409 | | 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.005533 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.020321 | | 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005622 | | 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004842 | | 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004487 | | 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007461 | | 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004487 | | 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004518 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004926 | | 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | -0.004783 | | 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004518 | | 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007368 | | 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.020452 | | 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007425 | | 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004261 | | 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006621 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013227 | | 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.004991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.004192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7871 % Double Excitation Contribution (+/-): 0.3958 % / 0.8171 % ||T1||/||T2|| : 9.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.699223 | | 3 7 | 1 1 | 129 | | 0.699223 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023638 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.2437 % / 0.5059 % ||T1||/||T2|| : 11.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.814544 | | 5 1 | 2 2 | 30 | | -0.557724 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.017835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835782160 15.8799710509 2 0.7570939771 20.6015750952 3 0.8353692561 22.7315537853 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.596542863644032 @@ 6 2 -198.423027102449851 @@ 6 3 -198.344751823484813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3285 % Double Excitation Contribution : 3.6715 % ||T1||/||T2|| : 5.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.966966 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059083 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.043206 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.056607 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046268 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.045493 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.039755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1507 % Double Excitation Contribution : 3.8493 % ||T1||/||T2|| : 4.9979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.950237 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.057403 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.058821 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050011 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045536 | | 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9317 % Double Excitation Contribution : 4.0683 % ||T1||/||T2|| : 4.8560 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 | 31 | | 0.847609 | | 5 2 | 2 1 | 32 | | -0.446604 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.078638 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.046256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040340 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5706050395 15.5269529611 2 0.7535076023 20.5039848722 3 0.7907238603 21.5166907670 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.609516040127659 @@ 6 2 -198.426613477264397 @@ 6 3 -198.389397219283978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7598 % Double Excitation Contribution (+/-): 0.4148 % / 0.8254 % ||T1||/||T2|| : 8.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.979804 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.029443 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028296 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025317 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.023196 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.022450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6962 % Double Excitation Contribution (+/-): 0.4081 % / 0.8957 % ||T1||/||T2|| : 8.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.942473 | | 5 2 | 1 1 | 31 | | 0.278660 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.028372 | | 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | 0.025707 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.027444 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.024637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.3998 % / 0.8751 % ||T1||/||T2|| : 8.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.259929 | | 5 2 | 1 1 | 31 | | 0.785619 | | 5 2 | 2 1 | 32 | | -0.527495 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028823 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022583 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835782160 15.8799710509 2 0.7570939771 20.6015750952 3 0.8353692561 22.7315537853 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.596542863644032 @@ 7 2 -198.423027102449851 @@ 7 3 -198.344751823484813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3285 % Double Excitation Contribution : 3.6715 % ||T1||/||T2|| : 5.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.966966 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059083 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.043206 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.056607 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.039755 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.045493 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1507 % Double Excitation Contribution : 3.8493 % ||T1||/||T2|| : 4.9979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.950237 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.057403 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050011 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.058821 | | 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.040068 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9317 % Double Excitation Contribution : 4.0683 % ||T1||/||T2|| : 4.8560 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 | 39 | | 0.847609 | | 5 3 | 2 1 | 40 | | -0.446604 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.078638 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.046256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040340 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5706050395 15.5269529611 2 0.7535076023 20.5039848722 3 0.7907238603 21.5166907670 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.609516040127687 @@ 7 2 -198.426613477264397 @@ 7 3 -198.389397219283950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7598 % Double Excitation Contribution (+/-): 0.4148 % / 0.8254 % ||T1||/||T2|| : 8.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.979804 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.029443 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028296 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025317 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.022450 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6962 % Double Excitation Contribution (+/-): 0.4081 % / 0.8957 % ||T1||/||T2|| : 8.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.942473 | | 5 3 | 1 1 | 39 | | 0.278660 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.028372 | | 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | 0.025707 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.024637 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.027444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.3998 % / 0.8751 % ||T1||/||T2|| : 8.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.259929 | | 5 3 | 1 1 | 39 | | 0.785619 | | 5 3 | 2 1 | 40 | | -0.527495 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028823 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022583 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6774435983 18.4341780348 2 0.6804211073 18.5152001750 3 1.1957060100 32.5368156399 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.502677481264328 @@ 8 2 -198.499699972309799 @@ 8 3 -197.984415069609810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4530 % Double Excitation Contribution : 3.5470 % ||T1||/||T2|| : 5.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692332 | | 3 6 | 1 1 | 55 | | 0.692320 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.042878 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042879 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038249 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5655 % Double Excitation Contribution : 3.4345 % ||T1||/||T2|| : 5.3025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692556 | | 3 6 | 1 1 | 55 | | -0.692552 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.042901 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042901 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038036 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8773 % Double Excitation Contribution : 5.1227 % ||T1||/||T2|| : 4.3036 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 | 32 | | 0.686775 | | 7 2 | 1 1 | 17 | | 0.686861 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.063788 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.063778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045267 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6661724067 18.1274733082 2 0.6811650830 18.5354447829 3 1.1887031405 32.3462578676 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.513948672920321 @@ 8 2 -198.498955996636226 @@ 8 3 -197.991417939100245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7871 % Double Excitation Contribution (+/-): 0.3958 % / 0.8171 % ||T1||/||T2|| : 9.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.699205 | | 3 6 | 1 1 | 55 | | 0.699241 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007294 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007293 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008187 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008187 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021392 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021390 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006785 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005656 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005338 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.007560 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005656 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005337 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007559 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006786 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009102 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007468 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004781 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004781 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006047 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007469 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009102 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007806 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007805 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009294 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007744 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008045 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010361 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008318 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008225 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005917 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007061 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015789 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008045 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008319 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010360 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005918 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007062 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008224 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007745 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008046 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008179 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009294 | | 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.004898 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.008214 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005643 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020639 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005823 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005101 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004876 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007125 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004833 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004856 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004734 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004888 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004547 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004646 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006708 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004499 | | 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004897 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008214 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005642 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020637 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005822 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005101 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007125 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004833 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004876 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004735 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004889 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004856 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004646 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004546 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004499 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006046 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014010 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007380 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004979 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008361 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005860 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009123 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007561 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.010907 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007017 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007193 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018454 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007915 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005390 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006362 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015789 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016706 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008045 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007186 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014585 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008179 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007770 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005390 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006362 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018452 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007915 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014009 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007380 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014585 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007770 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004979 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008360 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005860 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009122 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007561 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010906 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007017 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007192 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016704 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.004405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7058 % Double Excitation Contribution (+/-): 0.4189 % / 0.8753 % ||T1||/||T2|| : 8.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700228 | | 3 6 | 1 1 | 55 | | -0.700204 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007375 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007375 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008280 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008280 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021697 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021698 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006851 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006045 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005752 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.007711 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006044 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005752 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007711 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006851 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009291 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007599 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004830 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004830 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006265 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007598 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009291 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007900 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007901 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009433 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008226 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008279 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012476 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009832 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008377 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006795 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006801 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016549 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008593 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004696 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009832 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012476 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006795 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006801 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008377 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008226 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008279 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008305 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009433 | | 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.004953 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008356 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005707 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020942 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005878 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005158 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004892 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007220 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004892 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004783 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004940 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004589 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004588 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.005711 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.004581 | | 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004953 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008356 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005707 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020943 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005878 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005159 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007219 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004892 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004892 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004783 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004940 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004589 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004589 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.004581 | | 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006265 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014206 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007427 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005024 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008452 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005917 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009248 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007664 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011044 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007099 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007280 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018834 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008003 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005440 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006417 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016549 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017476 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008593 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006978 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.016850 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008305 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007906 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004696 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005440 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006417 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018835 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008003 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014206 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007427 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.016850 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007906 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005024 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008453 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005918 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009248 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007664 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011045 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007099 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007280 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.017477 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.004551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1373 % Double Excitation Contribution (+/-): 0.6151 % / 1.2476 % ||T1||/||T2|| : 7.2585 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 | 32 | | 0.697421 | | 7 2 | 1 1 | 17 | | 0.697511 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.030268 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.032262 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.030264 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.032257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027296 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.1801210795968586 Iter. 1: Coupled cluster CCSD energy : -199.1741959365671448 Iter. 2: Coupled cluster CCSD energy : -199.1796845990803888 Iter. 3: Coupled cluster CCSD energy : -199.1802272232987718 Iter. 4: Coupled cluster CCSD energy : -199.1802251435542530 Iter. 5: Coupled cluster CCSD energy : -199.1802451368818936 Iter. 6: Coupled cluster CCSD energy : -199.1802414103381409 Iter. 7: Coupled cluster CCSD energy : -199.1802407839716693 Iter. 8: Coupled cluster CCSD energy : -199.1802406497601794 Iter. 9: Coupled cluster CCSD energy : -199.1802405793827404 Iter. 10: Coupled cluster CCSD energy : -199.1802405762704780 CCSD energy converged to within 0.10D-07 is -199.180240576270 Final 2-norm of the CC vector function: 3.62709431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total RSTAR energy: -199.1801210796 Total CCSD energy: -199.1802405763 +--------------------------------------------+ ! 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: 54875 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 0.8430319654 22.9400667119 2 0.9040290665 24.5998822656 3 0.9881987411 26.8902556200 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.337208610866753 @@ 1 2 -198.276211509766711 @@ 1 3 -198.192041835166009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.687036 | | 7 7 | 1 1 | 128 | | 0.687036 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038930 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038930 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042463 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042463 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040235 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.040235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0346 % Double Excitation Contribution : 3.9654 % ||T1||/||T2|| : 4.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.212801 | | 6 6 | 1 1 | 113 | | 0.661249 | | 7 7 | 1 1 | 128 | | 0.661249 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.040723 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.061151 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040723 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044205 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6019 % Double Excitation Contribution : 3.3981 % ||T1||/||T2|| : 5.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.928810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039572 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.042844 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.042844 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.057256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036868 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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 0.8015542906 21.8114017654 2 0.8283740972 22.5412058277 3 0.9488138382 25.8185378938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.378686285718487 @@ 1 2 -198.351866479098135 @@ 1 3 -198.231426738113299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1127 % Double Excitation Contribution (+/-): 0.3868 % / 0.5005 % ||T1||/||T2|| : 10.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.663626 | | 7 7 | 1 1 | 128 | | 0.663626 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026656 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.019038 | | 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | 0.019038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.2783 % / 0.7673 % ||T1||/||T2|| : 9.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.687804 | | 7 7 | 1 1 | 128 | | -0.687804 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8932 % Double Excitation Contribution (+/-): 0.3149 % / 0.7919 % ||T1||/||T2|| : 9.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955043 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022618 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022618 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.032788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.4827295744 13.1357399186 2 0.7191764341 19.5697862639 3 0.9559254416 26.0120544667 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.697511001866019 @@ 2 2 -198.461064142139435 @@ 2 3 -198.224315134696667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9169 % Double Excitation Contribution : 3.0831 % ||T1||/||T2|| : 5.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.866167 | | 5 6 | 2 1 | 82 | | -0.452432 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3271 % Double Excitation Contribution : 3.6729 % ||T1||/||T2|| : 5.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.439487 | | 5 6 | 2 1 | 82 | | 0.864010 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.045376 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038708 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.058035 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196293 Printed all double excitations greater than 0.038329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7861 % Double Excitation Contribution : 5.2139 % ||T1||/||T2|| : 4.2638 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 | 31 | | 0.954003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.049405 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.050261 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.047302 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.100387 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.048863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194716 Printed all double excitations greater than 0.045668 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.4285235803 11.6607197877 2 0.6942143307 18.8905328767 3 0.9318621899 25.3572600814 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.751716995927438 @@ 2 2 -198.486026245570429 @@ 2 3 -198.248378386324589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0502 % Double Excitation Contribution (+/-): 0.2355 % / 0.7142 % ||T1||/||T2|| : 10.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.824539 | | 5 6 | 2 1 | 82 | | -0.539628 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7956 % Double Excitation Contribution (+/-): 0.3169 % / 0.8875 % ||T1||/||T2|| : 9.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.526197 | | 5 6 | 2 1 | 82 | | 0.822370 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024566 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.022529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3176 % Double Excitation Contribution (+/-): 0.4662 % / 1.2162 % ||T1||/||T2|| : 7.6445 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 | 31 | | 0.941548 | | 1 2 | 2 1 | 32 | | -0.205001 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.037581 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.050072 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.027621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025942 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.4827295744 13.1357399186 2 0.7191764341 19.5697862639 3 0.9559254416 26.0120544667 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.697511001865990 @@ 3 2 -198.461064142139406 @@ 3 3 -198.224315134696667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9169 % Double Excitation Contribution : 3.0831 % ||T1||/||T2|| : 5.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.866167 | | 5 7 | 2 1 | 90 | | -0.452432 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3271 % Double Excitation Contribution : 3.6729 % ||T1||/||T2|| : 5.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.439487 | | 5 7 | 2 1 | 90 | | 0.864010 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038708 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.045376 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.058035 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196293 Printed all double excitations greater than 0.038329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7861 % Double Excitation Contribution : 5.2139 % ||T1||/||T2|| : 4.2638 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 | 39 | | 0.954003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.049405 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.050261 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.047302 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.100387 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.048863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194716 Printed all double excitations greater than 0.045668 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.4285235803 11.6607197877 2 0.6942143307 18.8905328767 3 0.9318621899 25.3572600814 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.751716995927410 @@ 3 2 -198.486026245570400 @@ 3 3 -198.248378386324589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0502 % Double Excitation Contribution (+/-): 0.2355 % / 0.7142 % ||T1||/||T2|| : 10.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.824539 | | 5 7 | 2 1 | 90 | | -0.539628 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7956 % Double Excitation Contribution (+/-): 0.3169 % / 0.8875 % ||T1||/||T2|| : 9.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.526197 | | 5 7 | 2 1 | 90 | | 0.822370 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024566 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.022529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3176 % Double Excitation Contribution (+/-): 0.4662 % / 1.2162 % ||T1||/||T2|| : 7.6445 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 | 39 | | 0.941548 | | 1 3 | 2 1 | 40 | | -0.205001 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.037581 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.050072 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.027621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025942 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.8430321960 22.9400729866 2 0.8438314637 22.9618221672 3 1.0435485158 28.3963996052 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.337208380274575 @@ 4 2 -198.336409112571062 @@ 4 3 -198.136692060470750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2868 % Double Excitation Contribution : 3.7132 % ||T1||/||T2|| : 5.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.685471 | | 7 6 | 1 1 | 55 | | 0.685471 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044438 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040294 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.044438 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040294 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.040144 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6764 % Double Excitation Contribution : 3.3236 % ||T1||/||T2|| : 5.3933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.685787 | | 7 6 | 1 1 | 55 | | 0.685785 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038025 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038025 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038025 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038025 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.040008 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6742 % Double Excitation Contribution : 5.3258 % ||T1||/||T2|| : 4.2162 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 | 32 | | 0.681012 | | 3 2 | 1 1 | 17 | | 0.680893 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.071790 | | 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.071804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.8283727451 22.5411690361 2 0.8433962189 22.9499785528 3 1.0369073437 28.2156841202 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.351867831165094 @@ 4 2 -198.336844357404914 @@ 4 3 -198.143333232545842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9544 % Double Excitation Contribution (+/-): 0.2783 % / 0.7673 % ||T1||/||T2|| : 9.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.687804 | | 7 6 | 1 1 | 55 | | 0.687803 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005218 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004812 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004719 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004543 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005218 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004719 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004543 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004812 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004158 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005119 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005111 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005111 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004158 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005119 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004093 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006131 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004537 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004537 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006131 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010784 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013429 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006645 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006753 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005099 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005537 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011027 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004327 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006607 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007704 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011467 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006121 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007831 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.017846 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008889 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005253 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006873 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015067 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007285 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007514 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005202 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015230 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008008 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005253 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006873 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.017846 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008889 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010784 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013429 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006645 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006753 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005202 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015230 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008008 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005099 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005537 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.011027 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004327 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006607 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007285 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007704 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011467 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006121 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007831 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015067 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007514 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007483 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007359 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017331 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.019906 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005014 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006681 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.006936 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006293 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005902 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005981 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007247 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006078 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.009726 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007843 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007917 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007483 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007359 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017331 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.019906 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005014 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006681 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.009726 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007843 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007917 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006039 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004391 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.006936 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006293 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005902 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005981 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007247 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006078 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006039 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004391 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004489 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.004090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.2939 % / 0.9017 % ||T1||/||T2|| : 9.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.693413 | | 7 6 | 1 1 | 55 | | 0.693412 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005364 | | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.004812 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004768 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004926 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004768 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005364 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004926 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004768 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004768 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005429 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004812 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005429 | | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.006139 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.013233 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.013232 | | 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | 0.010560 | | 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | 0.006229 | | 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | 0.006229 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006328 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005224 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005224 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006328 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010845 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013698 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006736 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006751 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005203 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005358 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011144 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006767 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007650 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011650 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006069 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007870 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021187 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009184 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005235 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006890 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016248 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008072 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007431 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005067 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015808 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008264 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008096 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005235 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006890 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021187 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009184 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010845 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013698 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006736 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006751 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005067 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015808 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008264 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008096 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005203 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005358 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011144 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006767 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.008072 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007650 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011650 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006069 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.007870 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016248 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007431 | | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.005146 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.007757 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007567 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017717 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020325 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005053 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006747 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007406 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006239 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005742 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006135 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007374 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006245 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010341 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008054 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008120 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007757 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007567 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017717 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020325 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005053 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006747 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010341 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008054 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008120 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007711 | | 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004534 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007406 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006239 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005742 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.006135 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007374 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006245 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007711 | | 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004534 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005363 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.004374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2578 % Double Excitation Contribution (+/-): 0.4997 % / 1.2425 % ||T1||/||T2|| : 7.5099 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 | 32 | | 0.687084 | | 3 2 | 1 1 | 17 | | 0.687145 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.029560 | | 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.029558 | | 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.037403 | | 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.037400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026399 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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 0.6837469837 18.6057018765 2 0.7069538593 19.2371930830 3 0.8959731332 24.3806691697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.496493592545278 @@ 5 2 -198.473286717010239 @@ 5 3 -198.284267443054802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5400 % Double Excitation Contribution : 3.4600 % ||T1||/||T2|| : 5.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692115 | | 3 7 | 1 1 | 129 | | -0.692115 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041494 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.041494 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054425 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.042928 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054425 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.042928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3143 % Double Excitation Contribution : 3.6857 % ||T1||/||T2|| : 5.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.674397 | | 3 7 | 1 1 | 129 | | 0.674397 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042567 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.042567 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052455 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.038455 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.040028 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.038455 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052455 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.040028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4230 % Double Excitation Contribution : 3.5770 % ||T1||/||T2|| : 5.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.928263 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.077274 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037826 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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 0.6500242165 17.6880587004 2 0.6718764206 18.2826874215 3 0.7817793185 21.2732974035 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.530216359790671 @@ 5 2 -198.508364155709302 @@ 5 3 -198.398461257755201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.3406 % / 0.6515 % ||T1||/||T2|| : 9.9902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693723 | | 3 7 | 1 1 | 129 | | 0.693723 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020445 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.2990 % / 0.7931 % ||T1||/||T2|| : 9.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.698968 | | 3 7 | 1 1 | 129 | | 0.698968 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021023 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.021023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1956 % Double Excitation Contribution (+/-): 0.1988 % / 0.6056 % ||T1||/||T2|| : 11.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.799588 | | 5 1 | 2 2 | 30 | | -0.577323 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.019185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5901284369 16.0582116310 2 0.7634829824 20.7754287717 3 0.8343197787 22.7029960532 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.590112139321292 @@ 6 2 -198.416757593877804 @@ 6 3 -198.345920797533978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3654 % Double Excitation Contribution : 3.6346 % ||T1||/||T2|| : 5.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.965600 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.057397 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.040095 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058389 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.043400 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0837 % Double Excitation Contribution : 3.9163 % ||T1||/||T2|| : 4.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.940003 | | 5 2 | 1 1 | 31 | | 0.224533 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.054019 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.057877 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.045414 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.042855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6908 % Double Excitation Contribution : 5.3092 % ||T1||/||T2|| : 4.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.214999 | | 5 2 | 1 1 | 31 | | 0.808151 | | 5 2 | 2 1 | 32 | | -0.480590 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.052582 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092424 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.052124 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046084 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.5762796562 15.6813671371 2 0.7585540524 20.6413057650 3 0.7903078617 21.5053708685 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.603960920076531 @@ 6 2 -198.421686523829720 @@ 6 3 -198.389932714584944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.3203 % / 0.8105 % ||T1||/||T2|| : 9.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978492 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.028942 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.024913 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025573 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.022366 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.023314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2958 % / 0.9187 % ||T1||/||T2|| : 9.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.916472 | | 5 2 | 1 1 | 31 | | 0.343387 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.026932 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026070 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.022297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5782 % Double Excitation Contribution (+/-): 0.3304 % / 1.0914 % ||T1||/||T2|| : 8.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.359003 | | 5 2 | 1 1 | 31 | | 0.729625 | | 5 2 | 2 1 | 32 | | -0.544476 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.024762 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.042232 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.024232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.5901284369 16.0582116310 2 0.7634829824 20.7754287717 3 0.8343197787 22.7029960532 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.590112139321235 @@ 7 2 -198.416757593877776 @@ 7 3 -198.345920797533978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3654 % Double Excitation Contribution : 3.6346 % ||T1||/||T2|| : 5.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.965600 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.057397 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.040095 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058389 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.043575 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.043400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0837 % Double Excitation Contribution : 3.9163 % ||T1||/||T2|| : 4.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.940003 | | 5 3 | 1 1 | 39 | | 0.224533 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.054019 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.045414 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.057877 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.042855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6908 % Double Excitation Contribution : 5.3092 % ||T1||/||T2|| : 4.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.214999 | | 5 3 | 1 1 | 39 | | 0.808151 | | 5 3 | 2 1 | 40 | | -0.480590 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.052582 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092424 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.052124 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194618 Printed all double excitations greater than 0.046084 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.5762796562 15.6813671371 2 0.7585540524 20.6413057650 3 0.7903078617 21.5053708685 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.603960920076503 @@ 7 2 -198.421686523829692 @@ 7 3 -198.389932714584944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8692 % Double Excitation Contribution (+/-): 0.3203 % / 0.8105 % ||T1||/||T2|| : 9.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978492 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.028942 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.024913 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025573 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.023314 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.022366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2958 % / 0.9187 % ||T1||/||T2|| : 9.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.916472 | | 5 3 | 1 1 | 39 | | 0.343387 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.026932 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.022297 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5782 % Double Excitation Contribution (+/-): 0.3304 % / 1.0914 % ||T1||/||T2|| : 8.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.359003 | | 5 3 | 1 1 | 39 | | 0.729625 | | 5 3 | 2 1 | 40 | | -0.544476 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.024762 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.042232 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.024232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.6837468504 18.6056982489 2 0.6869291087 18.6922919021 3 1.2048163849 32.7847215519 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.496493725860404 @@ 8 2 -198.493311467561824 @@ 8 3 -197.975424191371928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5399 % Double Excitation Contribution : 3.4601 % ||T1||/||T2|| : 5.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692115 | | 3 6 | 1 1 | 55 | | 0.692115 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041494 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041494 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038838 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6808 % Double Excitation Contribution : 3.3192 % ||T1||/||T2|| : 5.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692438 | | 3 6 | 1 1 | 55 | | -0.692438 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041475 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041475 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038288 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7667 % Double Excitation Contribution : 5.2333 % ||T1||/||T2|| : 4.2554 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 | 32 | | 0.685787 | | 7 2 | 1 1 | 17 | | 0.685861 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.071256 | | 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.071249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045753 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.6718768027 18.2826978200 2 0.6874585491 18.7066987080 3 1.1971027510 32.5748228966 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.508363773569869 @@ 8 2 -198.492782027169625 @@ 8 3 -197.983137825258325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9079 % Double Excitation Contribution (+/-): 0.2990 % / 0.7931 % ||T1||/||T2|| : 9.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698969 | | 3 6 | 1 1 | 55 | | 0.698969 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021024 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8371 % Double Excitation Contribution (+/-): 0.3182 % / 0.8447 % ||T1||/||T2|| : 9.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700098 | | 3 6 | 1 1 | 55 | | -0.700098 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006448 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006448 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007823 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.007823 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021065 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021065 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006829 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005474 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005372 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.008091 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005474 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005372 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.008091 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.004889 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.004889 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006829 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007219 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005161 | | 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004578 | | 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004578 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005161 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007219 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006473 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006473 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008231 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006741 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006723 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.010833 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006573 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008280 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005075 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005751 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.013395 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007173 | | 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004329 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006573 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010833 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005075 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005751 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008280 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006741 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006723 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007407 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008231 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008168 | | 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004394 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018394 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005107 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005418 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004856 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005198 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004856 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004355 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005171 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005195 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004475 | | 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004355 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005032 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004421 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005032 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007910 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.006702 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004622 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008168 | | 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.004394 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.018394 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005107 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005418 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005198 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004856 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004856 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005171 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005195 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004475 | | 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004355 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004355 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.004421 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005032 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005032 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.006702 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012773 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007167 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005484 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009302 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006502 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007716 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006670 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011351 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005752 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006039 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018987 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008428 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004320 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005903 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013395 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016508 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007173 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006644 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017033 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007407 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008273 | | 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004329 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.004320 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.005903 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018987 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008428 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012773 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007167 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017033 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008273 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005484 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009302 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006502 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007716 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006670 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011351 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005752 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006039 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016508 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.004313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1803 % Double Excitation Contribution (+/-): 0.4815 % / 1.3383 % ||T1||/||T2|| : 7.3453 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 | 32 | | 0.696892 | | 7 2 | 1 1 | 17 | | 0.696908 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.028806 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.036486 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.028806 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.036485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026979 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.1802405762704780 Iter. 1: Coupled cluster CC3 energy : -199.1948305785178377 Iter. 2: Coupled cluster CC3 energy : -199.1944468338568015 Iter. 3: Coupled cluster CC3 energy : -199.1946834229667616 Iter. 4: Coupled cluster CC3 energy : -199.1947156964741907 Iter. 5: Coupled cluster CC3 energy : -199.1947054641218529 Iter. 6: Coupled cluster CC3 energy : -199.1947064603016884 Iter. 7: Coupled cluster CC3 energy : -199.1947064572277100 CC3 energy converged to within 0.10D-07 is -199.194706457228 Final 2-norm of the CC vector function: 7.71841748D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total RSTAR energy: -199.1802405763 Total CC3 energy: -199.1947064572 +--------------------------------------------+ ! 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: 54875 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= 0.988199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8440019974 22.9664626262 2 0.9034433271 24.5839434845 3 0.9868502181 26.8535604433 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.350704459791046 @@ 1 2 -198.291263130171359 @@ 1 3 -198.207856239095150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4337 % Double Excitation Contribution : 4.5663 % ||T1||/||T2|| : 4.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.682434 | | 7 7 | 1 1 | 128 | | 0.682434 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5368 % Double Excitation Contribution : 6.4632 % ||T1||/||T2|| : 3.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.209061 | | 6 6 | 1 1 | 113 | | 0.652070 | | 7 7 | 1 1 | 128 | | 0.652070 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5575 % Double Excitation Contribution : 4.4425 % ||T1||/||T2|| : 4.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.925495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 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= 0.986850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843999 22.966382 2 0.903439 24.583836 3 0.986848 26.853488 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.207858891547858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4337 % Double Excitation Contribution : 4.5663 % ||T1||/||T2|| : 4.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.682434 | | 7 7 | 1 1 | 128 | | 0.682434 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5368 % Double Excitation Contribution : 6.4632 % ||T1||/||T2|| : 3.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.209054 | | 6 6 | 1 1 | 113 | | 0.652071 | | 7 7 | 1 1 | 128 | | 0.652071 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5575 % Double Excitation Contribution : 4.4425 % ||T1||/||T2|| : 4.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.925496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 | | 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 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= 0.903439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843916 22.964114 2 0.903354 24.581514 Converged root to diff. 0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.291352422431288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4765 % Double Excitation Contribution : 4.5235 % ||T1||/||T2|| : 4.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.682584 | | 7 7 | 1 1 | 128 | | 0.682584 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044806 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044806 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051215 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051215 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.048433 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.048433 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044534 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6388 % Double Excitation Contribution : 6.3612 % ||T1||/||T2|| : 3.8367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.208903 | | 6 6 | 1 1 | 113 | | 0.652529 | | 7 7 | 1 1 | 128 | | 0.652529 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078309 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.072634 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.072634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193534 Printed all double excitations greater than 0.050443 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843859 22.962581 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.350847116722321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5049 % Double Excitation Contribution : 4.4951 % ||T1||/||T2|| : 4.6094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.682690 | | 7 7 | 1 1 | 128 | | 0.682690 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044696 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044696 | | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051040 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051040 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.047862 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.047862 | | 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044485 | | 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042403 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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= 0.948814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8046067480 21.8944633584 2 0.8305674828 22.6008908858 3 0.9488665220 25.8199714949 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.390099709204435 @@ 1 2 -198.364138974462094 @@ 1 3 -198.245839935198973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.5168 % / 0.6044 % ||T1||/||T2|| : 9.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.662936 | | 7 7 | 1 1 | 128 | | 0.662936 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6628 % Double Excitation Contribution (+/-): 0.3551 % / 0.9822 % ||T1||/||T2|| : 8.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.686733 | | 7 7 | 1 1 | 128 | | -0.686733 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution (+/-): 0.4163 % / 1.0190 % ||T1||/||T2|| : 8.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954477 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 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= 0.948867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804607 21.894468 2 0.830568 22.600896 3 0.948867 25.819976 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.245839775465868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.5168 % / 0.6044 % ||T1||/||T2|| : 9.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.662936 | | 7 7 | 1 1 | 128 | | 0.662936 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6628 % Double Excitation Contribution (+/-): 0.3551 % / 0.9822 % ||T1||/||T2|| : 8.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.686733 | | 7 7 | 1 1 | 128 | | -0.686733 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution (+/-): 0.4163 % / 1.0190 % ||T1||/||T2|| : 8.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954477 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 | | 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 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= 0.830568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804419 21.889368 2 0.830401 22.596371 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= 0.830401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804419 21.889354 2 0.830401 22.596356 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.364305619916195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.5120 % / 0.6013 % ||T1||/||T2|| : 9.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.662987 | | 7 7 | 1 1 | 128 | | 0.662987 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6728 % Double Excitation Contribution (+/-): 0.3526 % / 0.9747 % ||T1||/||T2|| : 8.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.686786 | | 7 7 | 1 1 | 128 | | -0.686786 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023041 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804386 21.888454 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.390320548623578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.5111 % / 0.6007 % ||T1||/||T2|| : 9.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.662997 | | 7 7 | 1 1 | 128 | | 0.662997 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.955925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4829220273 13.1409768281 2 0.7184340839 19.5495858872 3 0.9537982816 25.9541715003 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.711784429936557 @@ 2 2 -198.476272373303686 @@ 2 3 -198.240908175594939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2630 % Double Excitation Contribution : 3.7370 % ||T1||/||T2|| : 5.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.860365 | | 5 6 | 2 1 | 82 | | -0.456106 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1349 % Double Excitation Contribution : 4.8651 % ||T1||/||T2|| : 4.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.442441 | | 5 6 | 2 1 | 82 | | 0.855660 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061872 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046606 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045109 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045794 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075687 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6630 % Double Excitation Contribution : 7.3370 % ||T1||/||T2|| : 3.5538 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 | 31 | | 0.944733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062188 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 0.953798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482921 13.140938 2 0.718432 19.549528 3 0.953795 25.954071 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.240911860247252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2630 % Double Excitation Contribution : 3.7370 % ||T1||/||T2|| : 5.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.860371 | | 5 6 | 2 1 | 82 | | -0.456095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1349 % Double Excitation Contribution : 4.8651 % ||T1||/||T2|| : 4.4221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.442422 | | 5 6 | 2 1 | 82 | | 0.855670 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061871 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046605 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045108 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045793 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075686 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6630 % Double Excitation Contribution : 7.3370 % ||T1||/||T2|| : 3.5538 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 | 31 | | 0.944733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 | | 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062189 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 0.718432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482892 13.140158 2 0.718407 19.548853 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 -198.476299312453051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3012 % Double Excitation Contribution : 3.6988 % ||T1||/||T2|| : 5.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.861098 | | 5 6 | 2 1 | 82 | | -0.455174 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2254 % Double Excitation Contribution : 4.7746 % ||T1||/||T2|| : 4.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.441218 | | 5 6 | 2 1 | 82 | | 0.856824 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060401 | | 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.045787 | | 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.044264 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045280 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.074179 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.043702 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482886 13.139999 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.711820362890450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3346 % Double Excitation Contribution : 3.6654 % ||T1||/||T2|| : 5.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.861707 | | 5 6 | 2 1 | 82 | | -0.454416 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.931862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288862829 11.6705894258 2 0.6941278389 18.8881793145 3 0.9303062046 25.3149195658 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.765820174347738 @@ 2 2 -198.500578618349465 @@ 2 3 -198.264400252647079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2856 % / 0.8664 % ||T1||/||T2|| : 9.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.819900 | | 5 6 | 2 1 | 82 | | -0.544630 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3700 % Double Excitation Contribution (+/-): 0.4366 % / 1.1935 % ||T1||/||T2|| : 7.7684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.531696 | | 5 6 | 2 1 | 82 | | 0.816204 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6792 % / 1.7704 % ||T1||/||T2|| : 6.3105 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 | 31 | | 0.941087 | | 1 2 | 2 1 | 32 | | -0.200359 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031303 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= 0.930306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428884 11.670534 2 0.694123 18.888040 3 0.930300 25.314739 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.264406902265250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2856 % / 0.8664 % ||T1||/||T2|| : 9.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.819907 | | 5 6 | 2 1 | 82 | | -0.544619 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3700 % Double Excitation Contribution (+/-): 0.4366 % / 1.1935 % ||T1||/||T2|| : 7.7684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.531681 | | 5 6 | 2 1 | 82 | | 0.816214 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6792 % / 1.7704 % ||T1||/||T2|| : 6.3105 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 | 31 | | 0.941088 | | 1 2 | 2 1 | 32 | | -0.200359 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031303 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= 0.694123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428899 11.670924 2 0.694011 18.885006 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= 0.694011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428898 11.670920 2 0.694011 18.884997 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.500695549463416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8594 % Double Excitation Contribution (+/-): 0.2828 % / 0.8578 % ||T1||/||T2|| : 9.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.820574 | | 5 6 | 2 1 | 82 | | -0.543745 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.4271 % / 1.1705 % ||T1||/||T2|| : 7.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.530514 | | 5 6 | 2 1 | 82 | | 0.817198 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026426 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032597 | | 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026015 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025279 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428936 11.671933 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.765770793461229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.2800 % / 0.8494 % ||T1||/||T2|| : 9.3565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.821203 | | 5 6 | 2 1 | 82 | | -0.542924 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.955925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4829220273 13.1409768281 2 0.7184340839 19.5495858872 3 0.9537982816 25.9541715003 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.711784429936557 @@ 3 2 -198.476272373303715 @@ 3 3 -198.240908175594939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2630 % Double Excitation Contribution : 3.7370 % ||T1||/||T2|| : 5.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.860365 | | 5 7 | 2 1 | 90 | | -0.456106 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1349 % Double Excitation Contribution : 4.8651 % ||T1||/||T2|| : 4.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.442441 | | 5 7 | 2 1 | 90 | | 0.855660 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045109 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046606 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045794 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061872 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075687 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6630 % Double Excitation Contribution : 7.3370 % ||T1||/||T2|| : 3.5538 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 | 39 | | 0.944733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062188 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 0.953798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482921 13.140938 2 0.718432 19.549528 3 0.953795 25.954071 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.240911860247252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2630 % Double Excitation Contribution : 3.7370 % ||T1||/||T2|| : 5.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.860371 | | 5 7 | 2 1 | 90 | | -0.456095 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1349 % Double Excitation Contribution : 4.8651 % ||T1||/||T2|| : 4.4221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.442422 | | 5 7 | 2 1 | 90 | | 0.855670 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045108 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046605 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045793 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061871 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075686 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6630 % Double Excitation Contribution : 7.3370 % ||T1||/||T2|| : 3.5538 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 | 39 | | 0.944733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 | | 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062189 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 0.718432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482892 13.140158 2 0.718407 19.548853 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 -198.476299312453051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3012 % Double Excitation Contribution : 3.6988 % ||T1||/||T2|| : 5.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.861098 | | 5 7 | 2 1 | 90 | | -0.455174 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2254 % Double Excitation Contribution : 4.7746 % ||T1||/||T2|| : 4.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.441218 | | 5 7 | 2 1 | 90 | | 0.856824 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.044264 | | 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.045787 | | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045280 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060401 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.074179 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.043702 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482886 13.139999 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.711820362890450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3346 % Double Excitation Contribution : 3.6654 % ||T1||/||T2|| : 5.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.861707 | | 5 7 | 2 1 | 90 | | -0.454416 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.931862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288862829 11.6705894258 2 0.6941278389 18.8881793145 3 0.9303062046 25.3149195658 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.765820174347766 @@ 3 2 -198.500578618349493 @@ 3 3 -198.264400252647079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2856 % / 0.8664 % ||T1||/||T2|| : 9.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.819900 | | 5 7 | 2 1 | 90 | | -0.544630 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3700 % Double Excitation Contribution (+/-): 0.4366 % / 1.1935 % ||T1||/||T2|| : 7.7684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.531696 | | 5 7 | 2 1 | 90 | | 0.816204 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6792 % / 1.7704 % ||T1||/||T2|| : 6.3105 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 | 39 | | 0.941087 | | 1 3 | 2 1 | 40 | | -0.200359 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031303 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= 0.930306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428884 11.670534 2 0.694123 18.888040 3 0.930300 25.314739 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.264406902265250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.2856 % / 0.8664 % ||T1||/||T2|| : 9.2632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.819907 | | 5 7 | 2 1 | 90 | | -0.544619 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3700 % Double Excitation Contribution (+/-): 0.4366 % / 1.1935 % ||T1||/||T2|| : 7.7684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.531681 | | 5 7 | 2 1 | 90 | | 0.816214 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6792 % / 1.7704 % ||T1||/||T2|| : 6.3105 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 | 39 | | 0.941088 | | 1 3 | 2 1 | 40 | | -0.200359 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031303 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= 0.694123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428899 11.670924 2 0.694011 18.885006 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= 0.694011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428898 11.670920 2 0.694011 18.884997 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.500695549463416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8594 % Double Excitation Contribution (+/-): 0.2828 % / 0.8578 % ||T1||/||T2|| : 9.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.820574 | | 5 7 | 2 1 | 90 | | -0.543745 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.4271 % / 1.1705 % ||T1||/||T2|| : 7.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.530514 | | 5 7 | 2 1 | 90 | | 0.817198 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026015 | | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032597 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029216 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025279 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428936 11.671933 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.765770793461229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.2800 % / 0.8494 % ||T1||/||T2|| : 9.3565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.821203 | | 5 7 | 2 1 | 90 | | -0.542924 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021255 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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= 1.043549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8440606745 22.9680593091 2 0.8457655346 23.0144509146 3 0.9847361504 26.7960337345 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.350645782773711 @@ 4 2 -198.348940922590288 @@ 4 3 -198.209970306807634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6909 % Double Excitation Contribution : 5.3091 % ||T1||/||T2|| : 4.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.679765 | | 7 6 | 1 1 | 55 | | 0.679765 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049701 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049701 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053129 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049784 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053129 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194619 Printed all double excitations greater than 0.046083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7295 % Double Excitation Contribution : 4.2705 % ||T1||/||T2|| : 4.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.682389 | | 7 6 | 1 1 | 55 | | 0.682389 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047110 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047110 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.047110 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.047110 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044475 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2159 % Double Excitation Contribution : 98.7841 % ||T1||/||T2|| : 0.1109 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 | 32 | | -0.056496 | | 3 2 | 1 1 | 17 | | -0.056496 | | 6 7 | 1 1 | 70 | | 0.052744 | | 7 6 | 1 1 | 55 | | 0.052744 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.660890 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.469986 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.469986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.022053 Printed all double excitations greater than 0.198780 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= 0.984736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843997 22.966333 2 0.845681 23.012146 3 0.986881 26.854408 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= 0.986881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844001 22.966432 2 0.845685 23.012266 3 0.986804 26.852313 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.207902073634671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7292 % Double Excitation Contribution : 5.2708 % ||T1||/||T2|| : 4.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.679906 | | 7 6 | 1 1 | 55 | | 0.679906 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049093 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049093 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052957 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049594 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052957 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194658 Printed all double excitations greater than 0.045916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7468 % Double Excitation Contribution : 4.2532 % ||T1||/||T2|| : 4.7446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.682459 | | 7 6 | 1 1 | 55 | | 0.682459 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046931 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046931 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046931 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046931 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044423 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2417 % Double Excitation Contribution : 98.7583 % ||T1||/||T2|| : 0.1121 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 | 32 | | -0.058415 | | 3 2 | 1 1 | 17 | | -0.058415 | | 6 7 | 1 1 | 70 | | 0.051850 | | 7 6 | 1 1 | 55 | | 0.051850 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.659255 | | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.470610 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.470610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.022286 Printed all double excitations greater than 0.198754 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= 0.845685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843861 22.962620 2 0.845498 23.007174 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= 0.845498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843860 22.962612 2 0.845498 23.007164 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.349208693800733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8148 % Double Excitation Contribution : 5.1852 % ||T1||/||T2|| : 4.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.680218 | | 7 6 | 1 1 | 55 | | 0.680218 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7857 % Double Excitation Contribution : 4.2143 % ||T1||/||T2|| : 4.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.682610 | | 7 6 | 1 1 | 55 | | 0.682610 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046516 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046516 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046516 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046516 | | 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044302 | | 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041057 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843858 22.962542 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.350848532564640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8148 % Double Excitation Contribution : 5.1852 % ||T1||/||T2|| : 4.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.680218 | | 7 6 | 1 1 | 55 | | 0.680218 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 | | 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 1.036907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8306988564 22.6044657452 2 0.8444736678 22.9792974300 3 0.9429992734 25.6603155370 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.364007600793315 @@ 4 2 -198.350232789417362 @@ 4 3 -198.251707183873378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.3570 % / 0.9883 % ||T1||/||T2|| : 8.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.686702 | | 7 6 | 1 1 | 55 | | 0.686702 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005621 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005287 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005504 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005012 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005621 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005504 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005012 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005287 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004757 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005834 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005555 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005555 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004757 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005834 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004818 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006782 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004868 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004868 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006782 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013699 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016371 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007209 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007136 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005609 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006453 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012583 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004853 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007204 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009683 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013942 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007255 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009270 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022267 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009449 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005592 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007302 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019159 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007877 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008028 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006366 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018229 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008685 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008374 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005592 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007302 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022267 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009449 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013699 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016371 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007209 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007136 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006366 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018229 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008685 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008374 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005609 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006453 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012583 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004853 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007204 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007877 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009683 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013942 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007255 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009270 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019159 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008028 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008583 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008414 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019408 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022131 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005197 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008501 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006935 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006202 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006457 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007732 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006815 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011543 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008572 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008295 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008583 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008414 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019408 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022131 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005197 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011543 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008572 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008295 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006782 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008501 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006935 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006202 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006457 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007732 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006815 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006782 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005877 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.004640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1396 % Double Excitation Contribution (+/-): 0.3801 % / 1.4803 % ||T1||/||T2|| : 7.2630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691165 | | 7 6 | 1 1 | 55 | | 0.691165 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.030164 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.033968 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.033968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9057 % Double Excitation Contribution (+/-): 1.5695 % / 92.5248 % ||T1||/||T2|| : 0.2505 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 | 32 | | 0.073627 | | 3 2 | 1 1 | 17 | | -0.073627 | | 6 7 | 1 1 | 70 | | -0.154376 | | 7 6 | 1 1 | 55 | | 0.154376 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.653785 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.455390 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.455390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.048603 Printed all double excitations greater than 0.194004 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= 0.942999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830556 22.600572 2 0.844385 22.976871 3 0.946693 25.760817 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= 0.946693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830568 22.600915 2 0.844396 22.977186 3 0.946552 25.756981 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= 0.946552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830568 22.600901 2 0.844396 22.977174 3 0.946557 25.757127 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 -198.248149434327360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6631 % Double Excitation Contribution (+/-): 0.3549 % / 0.9819 % ||T1||/||T2|| : 8.5908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.686746 | | 7 6 | 1 1 | 55 | | 0.686746 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005614 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005479 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005003 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005614 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005479 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005003 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004743 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005820 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005548 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005548 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004743 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005820 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004802 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006767 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004863 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004863 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006767 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013604 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016279 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007200 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007132 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005596 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006428 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012543 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004840 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007191 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009619 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013866 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007219 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009226 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022129 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009442 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005588 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007296 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019028 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007868 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008021 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006331 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018136 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008671 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008369 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005588 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007296 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022129 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009442 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013604 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016279 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007200 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007132 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006331 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018136 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008671 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008369 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005596 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006428 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012543 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004840 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007191 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007868 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009619 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013866 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007219 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009226 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019028 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008021 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008562 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008395 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019369 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022089 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008449 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006921 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006198 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006447 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007726 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006793 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011486 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008557 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008290 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008562 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008395 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019369 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022089 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011486 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008557 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008290 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006758 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008449 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006921 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006198 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006447 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007726 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006793 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006758 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005840 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.004625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1733 % Double Excitation Contribution (+/-): 0.3778 % / 1.4489 % ||T1||/||T2|| : 7.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691285 | | 7 6 | 1 1 | 55 | | 0.691285 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.028771 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.032970 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.032970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6757 % Double Excitation Contribution (+/-): 1.5645 % / 92.7598 % ||T1||/||T2|| : 0.2453 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 | 32 | | 0.075058 | | 3 2 | 1 1 | 17 | | -0.075058 | | 6 7 | 1 1 | 70 | | -0.149870 | | 7 6 | 1 1 | 55 | | 0.149870 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.652175 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.457182 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.457182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.047647 Printed all double excitations greater than 0.194241 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= 0.844396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830420 22.596871 2 0.844300 22.974578 Converged root to diff. 0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.350406228941011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6716 % Double Excitation Contribution (+/-): 0.3529 % / 0.9755 % ||T1||/||T2|| : 8.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.686787 | | 7 6 | 1 1 | 55 | | 0.686787 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005607 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005270 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005457 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004995 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005607 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005457 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004995 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005270 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004729 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005806 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005540 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005540 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004729 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005806 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004787 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006753 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004856 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004856 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006753 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013509 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016188 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007191 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007126 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005583 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006403 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012504 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004828 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007178 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009554 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013791 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007185 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009185 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021989 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009432 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005584 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007290 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018893 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007859 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008013 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006295 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018044 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008658 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008363 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005584 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007290 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021989 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009432 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013509 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016188 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007191 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007126 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006295 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018044 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008658 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008363 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005583 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006403 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012504 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004828 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007178 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007859 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009554 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013791 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007185 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009185 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018893 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008013 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008539 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008374 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019328 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022047 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006944 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008399 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006908 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006193 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006438 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007719 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006772 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011431 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008541 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008283 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008539 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008374 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019328 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022047 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006944 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011431 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008541 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008283 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006738 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008399 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006908 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006193 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006438 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007719 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006772 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006738 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005801 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.004610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2064 % Double Excitation Contribution (+/-): 0.3755 % / 1.4181 % ||T1||/||T2|| : 7.3996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691399 | | 7 6 | 1 1 | 55 | | 0.691399 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.027393 | | 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.031965 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.031965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026785 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830405 22.596467 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.364301536584037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6727 % Double Excitation Contribution (+/-): 0.3526 % / 0.9747 % ||T1||/||T2|| : 8.6222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.686791 | | 7 6 | 1 1 | 55 | | 0.686791 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005606 | | 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005268 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005455 | | 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004993 | | 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005606 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005455 | | 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004993 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005268 | | 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004727 | | 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005804 | | 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005539 | | 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005539 | | 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004727 | | 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005804 | | 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004785 | | 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006751 | | 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004855 | | 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004855 | | 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006751 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013499 | | 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016178 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007190 | | 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007125 | | 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005582 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006400 | | 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012499 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004827 | | 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007176 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009547 | | 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013783 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007182 | | 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009181 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021971 | | 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009430 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005583 | | 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007288 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018876 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007857 | | 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008011 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006292 | | 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018034 | | 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008656 | | 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008362 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005583 | | 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007288 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021971 | | 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009430 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013499 | | 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016178 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007190 | | 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007125 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006292 | | 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018034 | | 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008656 | | 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008362 | | 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005582 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006400 | | 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012499 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004827 | | 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007176 | | 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007857 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009547 | | 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013783 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007182 | | 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009181 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018876 | | 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008011 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008536 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008371 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019322 | | 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022040 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 | | 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006943 | | 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008393 | | 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006905 | | 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006192 | | 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006436 | | 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007718 | | 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006770 | | 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011424 | | 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008538 | | 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008281 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008536 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008371 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019322 | | 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022040 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 | | 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006943 | | 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011424 | | 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008538 | | 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008281 | | 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006736 | | 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008393 | | 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006905 | | 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006192 | | 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006436 | | 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007718 | | 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006770 | | 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006736 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005795 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.004608 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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= 0.895973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6855953794 18.6559992813 2 0.7090928354 19.2953975833 3 0.8943368530 24.3361437197 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.509111077833808 @@ 5 2 -198.485613621875871 @@ 5 3 -198.300369604243173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5803 % Double Excitation Contribution : 4.4197 % ||T1||/||T2|| : 4.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688592 | | 3 7 | 1 1 | 129 | | -0.688592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046291 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046291 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064128 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064128 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1914 % Double Excitation Contribution : 4.8086 % ||T1||/||T2|| : 4.4493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.669896 | | 3 7 | 1 1 | 129 | | 0.669896 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4550 % Double Excitation Contribution : 4.5450 % ||T1||/||T2|| : 4.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.923425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042638 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= 0.894337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685594 18.655952 2 0.709088 19.295280 3 0.894335 24.336105 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.300371040421624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5808 % Double Excitation Contribution : 4.4192 % ||T1||/||T2|| : 4.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688594 | | 3 7 | 1 1 | 129 | | -0.688594 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046290 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046290 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064119 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064119 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1914 % Double Excitation Contribution : 4.8086 % ||T1||/||T2|| : 4.4493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.669897 | | 3 7 | 1 1 | 129 | | 0.669897 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4550 % Double Excitation Contribution : 4.5450 % ||T1||/||T2|| : 4.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.923425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042638 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= 0.709088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685355 18.649466 2 0.708781 19.286920 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= 0.708781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685355 18.649451 2 0.708781 19.286900 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.485925897526101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6345 % Double Excitation Contribution : 4.3655 % ||T1||/||T2|| : 4.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688790 | | 3 7 | 1 1 | 129 | | -0.688790 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046108 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046108 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063548 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050345 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063548 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2575 % Double Excitation Contribution : 4.7425 % ||T1||/||T2|| : 4.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.670247 | | 3 7 | 1 1 | 129 | | 0.670247 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047365 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047365 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062119 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047419 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047659 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047419 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062119 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043554 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685330 18.648772 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.509376684999665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6405 % Double Excitation Contribution : 4.3595 % ||T1||/||T2|| : 4.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688814 | | 3 7 | 1 1 | 129 | | -0.688814 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046086 | | 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046086 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063480 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050300 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063480 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041759 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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= 0.781779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6528845485 17.7658922949 2 0.6740155112 18.3408950384 3 0.7817901140 21.2735911643 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.541821908693038 @@ 5 2 -198.520690946038513 @@ 5 3 -198.412916343201630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7342 % Double Excitation Contribution (+/-): 0.4432 % / 0.8226 % ||T1||/||T2|| : 8.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692822 | | 3 7 | 1 1 | 129 | | 0.692822 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3856 % / 1.0169 % ||T1||/||T2|| : 8.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.697801 | | 3 7 | 1 1 | 129 | | 0.697801 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.2373 % / 0.7217 % ||T1||/||T2|| : 10.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.797879 | | 5 1 | 2 2 | 30 | | -0.578344 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 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= 0.781790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652885 17.765893 2 0.674016 18.340896 3 0.781790 21.273591 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.412916338756673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7342 % Double Excitation Contribution (+/-): 0.4432 % / 0.8226 % ||T1||/||T2|| : 8.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692822 | | 3 7 | 1 1 | 129 | | 0.692822 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3856 % / 1.0169 % ||T1||/||T2|| : 8.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.697801 | | 3 7 | 1 1 | 129 | | 0.697801 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.2373 % / 0.7217 % ||T1||/||T2|| : 10.1627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.797879 | | 5 1 | 2 2 | 30 | | -0.578344 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 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= 0.674016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652716 17.761300 2 0.673865 18.336812 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= 0.673865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652715 17.761287 2 0.673865 18.336798 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 -198.520841491936466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.4399 % / 0.8175 % ||T1||/||T2|| : 8.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692857 | | 3 7 | 1 1 | 129 | | 0.692857 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022670 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6072 % Double Excitation Contribution (+/-): 0.3830 % / 1.0099 % ||T1||/||T2|| : 8.4140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.697839 | | 3 7 | 1 1 | 129 | | 0.697839 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024744 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023604 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.652715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652690 17.760603 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.542016274199540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.4393 % / 0.8165 % ||T1||/||T2|| : 8.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692863 | | 3 7 | 1 1 | 129 | | 0.692863 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022660 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.834320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5910968590 16.0845637355 2 0.7644771643 20.8024818367 3 0.8310442830 22.6138652806 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.603609598227848 @@ 6 2 -198.430229292959069 @@ 6 3 -198.363662174213687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3321 % Double Excitation Contribution : 4.6679 % ||T1||/||T2|| : 4.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960727 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8091 % Double Excitation Contribution : 5.1909 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.930616 | | 5 2 | 1 1 | 31 | | 0.236033 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059409 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069890 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057114 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5150 % Double Excitation Contribution : 7.4850 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.224444 | | 5 2 | 1 1 | 31 | | 0.793141 | | 5 2 | 2 1 | 32 | | -0.478862 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069191 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063277 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078785 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054717 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= 0.831044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591090 16.084377 2 0.764471 20.802308 3 0.831044 22.613869 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.363662048696909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3321 % Double Excitation Contribution : 4.6679 % ||T1||/||T2|| : 4.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960727 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8092 % Double Excitation Contribution : 5.1908 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.930624 | | 5 2 | 1 1 | 31 | | 0.236007 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059410 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069891 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057115 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5149 % Double Excitation Contribution : 7.4851 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.224412 | | 5 2 | 1 1 | 31 | | 0.793149 | | 5 2 | 2 1 | 32 | | -0.478863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069190 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063278 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078787 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054718 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= 0.764471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591005 16.082068 2 0.764399 20.800344 Converged root to diff. 0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.430307862634635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3542 % Double Excitation Contribution : 4.6458 % ||T1||/||T2|| : 4.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960837 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064047 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047252 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071105 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055081 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051749 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8363 % Double Excitation Contribution : 5.1637 % ||T1||/||T2|| : 4.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.930782 | | 5 2 | 1 1 | 31 | | 0.235917 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059334 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069606 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056828 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.050870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045448 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590806 16.076647 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590806 16.076637 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 -198.603900888903155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4055 % Double Excitation Contribution : 4.5945 % ||T1||/||T2|| : 4.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961095 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.063816 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046873 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.070374 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.054377 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051303 | | 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.044770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.790308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5780481695 15.7294908310 2 0.7601149595 20.6837802071 3 0.7879929780 21.4423796795 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.616658287770150 @@ 6 2 -198.434591497711693 @@ 6 3 -198.406713479212868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5368 % Double Excitation Contribution (+/-): 0.4177 % / 1.0455 % ||T1||/||T2|| : 8.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977048 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3920 % Double Excitation Contribution (+/-): 0.3859 % / 1.2222 % ||T1||/||T2|| : 7.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.897717 | | 5 2 | 1 1 | 31 | | 0.376204 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029349 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031315 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0309 % Double Excitation Contribution (+/-): 0.4359 % / 1.5332 % ||T1||/||T2|| : 7.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.380161 | | 5 2 | 1 1 | 31 | | 0.716375 | | 5 2 | 2 1 | 32 | | -0.542976 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029963 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028305 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051342 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033844 | | 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028065 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= 0.787993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578039 15.729253 2 0.760107 20.683558 3 0.787989 21.442272 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.406717442477458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5368 % Double Excitation Contribution (+/-): 0.4177 % / 1.0455 % ||T1||/||T2|| : 8.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977048 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3920 % Double Excitation Contribution (+/-): 0.3859 % / 1.2222 % ||T1||/||T2|| : 7.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.897744 | | 5 2 | 1 1 | 31 | | 0.376154 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029350 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031316 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0309 % Double Excitation Contribution (+/-): 0.4359 % / 1.5332 % ||T1||/||T2|| : 7.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.380099 | | 5 2 | 1 1 | 31 | | 0.716401 | | 5 2 | 2 1 | 32 | | -0.542986 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029962 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028304 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051343 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033846 | | 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028065 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= 0.760107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578005 15.728324 2 0.760083 20.682916 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.434623268925606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5397 % Double Excitation Contribution (+/-): 0.4169 % / 1.0435 % ||T1||/||T2|| : 8.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977065 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032330 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028112 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031564 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028247 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.3850 % / 1.2198 % ||T1||/||T2|| : 7.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.897772 | | 5 2 | 1 1 | 31 | | 0.376136 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029332 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031265 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577749 15.721363 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577749 15.721340 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.616957819584229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5572 % Double Excitation Contribution (+/-): 0.4119 % / 1.0310 % ||T1||/||T2|| : 8.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977147 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032207 | | 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.027992 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031187 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027874 | | 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024024 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 0.834320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5910968590 16.0845637355 2 0.7644771643 20.8024818367 3 0.8310442830 22.6138652806 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.603609598227820 @@ 7 2 -198.430229292959098 @@ 7 3 -198.363662174213687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3321 % Double Excitation Contribution : 4.6679 % ||T1||/||T2|| : 4.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960727 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8091 % Double Excitation Contribution : 5.1909 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.930616 | | 5 3 | 1 1 | 39 | | 0.236033 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059409 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057114 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069890 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5150 % Double Excitation Contribution : 7.4850 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.224444 | | 5 3 | 1 1 | 39 | | 0.793141 | | 5 3 | 2 1 | 40 | | -0.478862 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069191 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063277 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078785 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054717 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= 0.831044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591090 16.084377 2 0.764471 20.802308 3 0.831044 22.613869 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.363662048696909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3321 % Double Excitation Contribution : 4.6679 % ||T1||/||T2|| : 4.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960727 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8092 % Double Excitation Contribution : 5.1908 % ||T1||/||T2|| : 4.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.930624 | | 5 3 | 1 1 | 39 | | 0.236007 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059410 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057115 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069891 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194740 Printed all double excitations greater than 0.045567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5149 % Double Excitation Contribution : 7.4851 % ||T1||/||T2|| : 3.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.224412 | | 5 3 | 1 1 | 39 | | 0.793149 | | 5 3 | 2 1 | 40 | | -0.478863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069190 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063278 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078787 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054718 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= 0.764471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591005 16.082068 2 0.764399 20.800344 Converged root to diff. 0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.430307862634663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3542 % Double Excitation Contribution : 4.6458 % ||T1||/||T2|| : 4.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960837 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064047 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047252 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071105 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045239 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051749 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8363 % Double Excitation Contribution : 5.1637 % ||T1||/||T2|| : 4.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.930782 | | 5 3 | 1 1 | 39 | | 0.235917 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059334 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056828 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069606 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.050870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045448 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590806 16.076647 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590806 16.076637 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 -198.603900888903183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4055 % Double Excitation Contribution : 4.5945 % ||T1||/||T2|| : 4.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961095 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.063816 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046873 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.070374 | | 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.044770 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051303 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.054377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042869 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.790308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5780481695 15.7294908310 2 0.7601149595 20.6837802071 3 0.7879929780 21.4423796795 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.616658287770150 @@ 7 2 -198.434591497711693 @@ 7 3 -198.406713479212868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5368 % Double Excitation Contribution (+/-): 0.4177 % / 1.0455 % ||T1||/||T2|| : 8.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977048 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3920 % Double Excitation Contribution (+/-): 0.3859 % / 1.2222 % ||T1||/||T2|| : 7.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.897717 | | 5 3 | 1 1 | 39 | | 0.376204 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029349 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0309 % Double Excitation Contribution (+/-): 0.4359 % / 1.5332 % ||T1||/||T2|| : 7.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.380161 | | 5 3 | 1 1 | 39 | | 0.716375 | | 5 3 | 2 1 | 40 | | -0.542976 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029963 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028305 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051342 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033844 | | 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028065 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= 0.787993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578039 15.729253 2 0.760107 20.683558 3 0.787989 21.442272 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.406717442477458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5368 % Double Excitation Contribution (+/-): 0.4177 % / 1.0455 % ||T1||/||T2|| : 8.2064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977048 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3920 % Double Excitation Contribution (+/-): 0.3859 % / 1.2222 % ||T1||/||T2|| : 7.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.897744 | | 5 3 | 1 1 | 39 | | 0.376154 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029350 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0309 % Double Excitation Contribution (+/-): 0.4359 % / 1.5332 % ||T1||/||T2|| : 7.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.380099 | | 5 3 | 1 1 | 39 | | 0.716401 | | 5 3 | 2 1 | 40 | | -0.542986 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029962 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028304 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051343 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033846 | | 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028065 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= 0.760107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578005 15.728324 2 0.760083 20.682916 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.434623268925634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5397 % Double Excitation Contribution (+/-): 0.4169 % / 1.0435 % ||T1||/||T2|| : 8.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977065 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032330 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028112 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031564 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027986 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.3850 % / 1.2198 % ||T1||/||T2|| : 7.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.897772 | | 5 3 | 1 1 | 39 | | 0.376136 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029332 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027358 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577749 15.721363 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577749 15.721340 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.616957819584229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5572 % Double Excitation Contribution (+/-): 0.4119 % / 1.0310 % ||T1||/||T2|| : 8.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977147 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032207 | | 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.027992 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031187 | | 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027716 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024024 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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= 1.204816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6860932159 18.6695461010 2 0.6893594286 18.7584242699 3 1.0906372974 29.6777505319 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.508613241354624 @@ 8 2 -198.505347028646838 @@ 8 3 -198.104069159876360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution : 4.5263 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688198 | | 3 6 | 1 1 | 55 | | 0.688198 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046635 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046635 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048337 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6292 % Double Excitation Contribution : 4.3708 % ||T1||/||T2|| : 4.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688585 | | 3 6 | 1 1 | 55 | | -0.688585 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046578 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046578 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047893 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0564 % Double Excitation Contribution : 99.9436 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.013122 | | 2 7 | 3 1 | 72 | | 0.006388 | | 3 6 | 1 1 | 55 | | 0.013122 | | 3 6 | 3 1 | 57 | | 0.006388 | | 6 3 | 1 1 | 32 | | 0.006045 | | 7 2 | 1 1 | 17 | | 0.006045 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.486515 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.456334 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.486504 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.456326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.004748 Printed all double excitations greater than 0.199944 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= 1.090637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685892 18.664071 2 0.689149 18.752689 3 1.095600 29.812783 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= 1.095600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685904 18.664395 2 0.689157 18.752920 3 1.095391 29.807112 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= 1.095391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685903 18.664382 2 0.689157 18.752906 3 1.095400 29.807350 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.099306456634167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5159 % Double Excitation Contribution : 4.4841 % ||T1||/||T2|| : 4.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688354 | | 3 6 | 1 1 | 55 | | 0.688353 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046503 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046503 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047917 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6687 % Double Excitation Contribution : 4.3313 % ||T1||/||T2|| : 4.6997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688729 | | 3 6 | 1 1 | 55 | | -0.688729 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046453 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046453 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047490 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0575 % Double Excitation Contribution : 99.9425 % ||T1||/||T2|| : 0.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.013108 | | 2 7 | 3 1 | 72 | | 0.006438 | | 3 6 | 1 1 | 55 | | 0.013108 | | 3 6 | 3 1 | 57 | | 0.006438 | | 6 3 | 1 1 | 32 | | 0.006468 | | 7 2 | 1 1 | 17 | | 0.006469 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.483825 | | 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.458735 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.483819 | | 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.458731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.004796 Printed all double excitations greater than 0.199942 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= 0.689157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685332 18.648820 2 0.688564 18.736774 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= 0.688564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685330 18.648790 2 0.688563 18.736742 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.506143823290671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6399 % Double Excitation Contribution : 4.3601 % ||T1||/||T2|| : 4.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688810 | | 3 6 | 1 1 | 55 | | 0.688810 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7916 % Double Excitation Contribution : 4.2084 % ||T1||/||T2|| : 4.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689179 | | 3 6 | 1 1 | 55 | | -0.689179 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046042 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046042 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.046244 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041029 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685324 18.648628 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.509381979118359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6399 % Double Excitation Contribution : 4.3601 % ||T1||/||T2|| : 4.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688810 | | 3 6 | 1 1 | 55 | | 0.688810 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 | | 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 | | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 1.197103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6747286299 18.3602999862 2 0.6899701165 18.7750419342 3 1.0255890015 27.9076963605 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.519977827307969 @@ 8 2 -198.504736340702692 @@ 8 3 -198.169117455757060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.3980 % / 1.0500 % ||T1||/||T2|| : 8.2499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697630 | | 3 6 | 1 1 | 55 | | 0.697629 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006963 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006963 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008381 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008381 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023629 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023629 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007131 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006144 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005868 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009428 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006144 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005868 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009428 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005618 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005618 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007131 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007796 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005864 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005864 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007796 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006969 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006969 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008997 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007069 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007477 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010385 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006862 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008494 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006302 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017521 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007209 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006862 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005463 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010385 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006302 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008494 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007069 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007477 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007951 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009524 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020914 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005351 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005686 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005264 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006072 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005159 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005489 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005123 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005870 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005670 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004975 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005624 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006558 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005735 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005385 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007688 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005539 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009524 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020914 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005351 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005686 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006072 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005159 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005264 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005123 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005871 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005670 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004975 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005489 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006558 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005735 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005624 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005386 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005539 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016129 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007597 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006039 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010544 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.007016 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008226 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008767 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013948 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006950 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007340 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023531 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008908 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006255 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017521 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020686 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007209 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007371 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005462 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017866 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007951 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008512 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006255 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023530 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008908 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016129 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007597 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017867 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008512 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006039 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010544 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007016 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008226 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008767 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013948 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006950 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007340 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020685 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4440 % Double Excitation Contribution (+/-): 0.4338 % / 1.1222 % ||T1||/||T2|| : 7.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698628 | | 3 6 | 1 1 | 55 | | -0.698627 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006973 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006973 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008339 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008339 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023746 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023745 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007119 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006594 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006450 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009480 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006595 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006450 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009480 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005975 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005974 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007119 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007992 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005946 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005946 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007993 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007342 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007342 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009097 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007580 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007518 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012821 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008359 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008716 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005394 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006049 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.018330 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007933 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008358 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005174 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012821 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005394 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006049 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008716 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007580 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007518 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008054 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009097 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009595 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020941 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005308 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005851 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005363 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006152 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005363 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006067 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.005023 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006070 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005048 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005749 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005815 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005749 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005134 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011679 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009738 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006388 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005183 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009596 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020942 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005308 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005851 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006152 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005363 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005363 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006067 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005024 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006071 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005048 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005820 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005749 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005749 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009737 | | 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005183 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016109 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007610 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006095 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010632 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007117 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008319 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008717 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014177 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006929 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007285 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023901 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008979 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006250 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.018331 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021319 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007933 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007133 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005173 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020570 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008054 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008728 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006250 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023900 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008980 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016108 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007610 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020571 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008728 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006095 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010631 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007116 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008319 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008718 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014177 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006928 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007285 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021318 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.004990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution (+/-): 31.0178 % / 68.9452 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.008463 | | 2 7 | 2 1 | 71 | | -0.005105 | | 2 7 | 3 1 | 72 | | -0.005140 | | 2 7 | 7 1 | 76 | | 0.003966 | | 3 6 | 1 1 | 55 | | 0.008463 | | 3 6 | 2 1 | 56 | | 0.005100 | | 3 6 | 3 1 | 57 | | 0.005138 | | 3 6 | 7 1 | 61 | | -0.003965 | | 6 3 | 1 1 | 32 | | -0.004950 | | 7 2 | 1 1 | 17 | | 0.004951 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.389036 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.400838 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.362918 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.388321 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.400842 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.388317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.003850 Printed all double excitations greater than 0.199963 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= 1.025589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674399 18.351342 2 0.689668 18.766824 3 1.033654 28.127151 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= 1.033654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674432 18.352240 2 0.689702 18.767743 3 1.033294 28.117362 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= 1.033294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674431 18.352200 2 0.689700 18.767702 3 1.033310 28.117799 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.161396313879521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5723 % Double Excitation Contribution (+/-): 0.3925 % / 1.0352 % ||T1||/||T2|| : 8.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697707 | | 3 6 | 1 1 | 55 | | 0.697707 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006944 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006944 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008369 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008369 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023531 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023531 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007129 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006103 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005829 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009373 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006103 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005829 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009373 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005568 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005568 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007129 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007754 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005821 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005821 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007754 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006925 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006925 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008963 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007038 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007446 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010262 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006751 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008479 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006292 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017191 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007189 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006751 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005389 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010262 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006292 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008479 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007038 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007446 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007929 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008963 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009465 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020817 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005671 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005247 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006023 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005142 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005473 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005083 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005833 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005639 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004952 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005595 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006474 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005704 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005316 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007647 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005515 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009465 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020817 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005671 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006023 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005142 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005247 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005083 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005833 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005639 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004952 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005473 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006474 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005704 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005595 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005316 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005515 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015922 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007586 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006011 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010478 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006992 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008214 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008632 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013779 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006879 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007266 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023218 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008892 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006248 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017191 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020380 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007189 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007358 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005389 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017656 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007929 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008501 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006248 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023218 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008892 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015922 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007586 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017656 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008501 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006011 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010478 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006992 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008632 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013779 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006879 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007266 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020380 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.004779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4670 % Double Excitation Contribution (+/-): 0.4271 % / 1.1059 % ||T1||/||T2|| : 8.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698713 | | 3 6 | 1 1 | 55 | | -0.698713 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006953 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006953 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008326 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008326 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023641 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023641 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007117 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006551 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006408 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009422 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006551 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006408 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009422 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005923 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005923 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007117 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007950 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005901 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005901 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007950 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007295 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007295 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009061 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007545 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007486 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012694 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008242 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008699 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005385 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006039 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017985 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007907 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008242 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005105 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012694 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005385 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006039 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008699 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007545 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007486 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008030 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009061 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009534 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020840 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005836 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005345 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006101 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005345 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006025 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.004962 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006036 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005024 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005721 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005741 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005721 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.004985 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011484 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009585 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006299 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005132 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009534 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020840 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005836 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006101 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005345 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005345 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006025 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004962 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006036 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005024 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005741 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005721 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005721 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009585 | | 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005132 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015901 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007599 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006067 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010564 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007091 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008304 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008579 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014003 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006855 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007208 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023579 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008962 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006242 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017985 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021006 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007907 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007119 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005105 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020354 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008030 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008716 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006242 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023579 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008962 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015901 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007599 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020354 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008716 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006067 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010564 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007091 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008304 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008579 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014003 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006855 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007208 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021006 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0390 % Double Excitation Contribution (+/-): 30.7795 % / 69.1815 % ||T1||/||T2|| : 0.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.008554 | | 2 7 | 2 1 | 71 | | -0.005253 | | 2 7 | 3 1 | 72 | | -0.005209 | | 2 7 | 7 1 | 76 | | 0.003999 | | 3 6 | 1 1 | 55 | | 0.008554 | | 3 6 | 2 1 | 56 | | 0.005253 | | 3 6 | 3 1 | 57 | | 0.005209 | | 3 6 | 7 1 | 61 | | -0.003999 | | 6 3 | 1 1 | 32 | | -0.005454 | | 7 2 | 1 1 | 17 | | 0.005454 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.383644 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.398372 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.364914 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.391747 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.398371 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.391746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.003949 Printed all double excitations greater than 0.199961 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= 0.689700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673891 18.337511 2 0.689196 18.753972 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= 0.689196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673889 18.337465 2 0.689194 18.753926 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.505512349096563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6060 % Double Excitation Contribution (+/-): 0.3833 % / 1.0107 % ||T1||/||T2|| : 8.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697832 | | 3 6 | 1 1 | 55 | | 0.697832 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006908 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006908 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008345 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008345 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023359 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023359 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006027 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005758 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009278 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006027 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005758 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009278 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005485 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005485 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007683 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005748 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005748 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007683 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006849 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006849 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008901 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006980 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007387 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010062 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006571 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008453 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006272 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016661 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007148 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006571 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005275 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010062 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006272 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008453 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006980 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007387 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007886 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008901 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009363 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020648 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005645 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005214 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005940 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005109 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005446 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005019 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005768 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005586 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004910 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005545 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006327 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005650 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005160 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007577 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005474 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009363 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020648 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005645 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005940 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005109 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005214 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005019 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005768 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005586 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004910 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005446 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006327 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005650 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005545 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005160 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005474 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015590 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007567 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005960 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010368 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006949 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008185 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008415 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013504 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006765 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007145 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022710 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006232 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016661 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019884 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007148 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005275 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017318 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007886 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006232 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022710 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015590 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007567 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017318 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005960 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010368 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006949 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008185 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008415 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013504 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006765 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007145 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019884 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.004723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5046 % Double Excitation Contribution (+/-): 0.4162 % / 1.0791 % ||T1||/||T2|| : 8.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.698854 | | 3 6 | 1 1 | 55 | | -0.698854 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006917 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006917 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008302 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008302 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023462 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023462 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007111 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006476 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006336 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009323 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006476 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006336 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009323 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005836 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005836 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007111 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007879 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005828 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005828 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007879 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007216 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007216 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008998 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007483 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007428 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012487 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008052 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008671 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005367 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006020 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017427 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007860 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008052 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.004994 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012487 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005367 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006020 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008671 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007483 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007428 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007987 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009429 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020664 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005810 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005313 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006015 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005313 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005955 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005977 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004982 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005672 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005613 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005672 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011156 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009334 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006149 | | 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005035 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009429 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020664 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005810 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006015 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005313 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005313 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005955 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005977 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004982 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005613 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005672 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005672 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009334 | | 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005035 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015563 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007579 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006017 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010450 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007047 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008274 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008354 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.013716 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006738 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007085 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023053 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008930 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006226 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017427 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.020495 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007860 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007093 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004994 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.019999 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007987 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008693 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006226 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023053 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008930 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015563 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007579 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.019999 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008693 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006017 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010450 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007047 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008274 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008354 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013716 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006738 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007085 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020495 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.004891 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673870 18.336941 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.520836244921583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6072 % Double Excitation Contribution (+/-): 0.3830 % / 1.0098 % ||T1||/||T2|| : 8.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.697838 | | 3 6 | 1 1 | 55 | | 0.697838 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006906 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006906 | | 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008344 | | 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008344 | | 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023352 | | 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023352 | | 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006024 | | 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005755 | | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009275 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006024 | | 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005755 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009275 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005481 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005481 | | 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 | | 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007677 | | 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005742 | | 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005742 | | 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007677 | | 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006844 | | 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006844 | | 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008898 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006977 | | 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007385 | | 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010053 | | 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006564 | | 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008452 | | 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006273 | | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016645 | | 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007146 | | 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006564 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005270 | | 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010053 | | 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006273 | | 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008452 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006977 | | 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007385 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007884 | | 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008898 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009359 | | 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020641 | | 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 | | 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005644 | | 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005213 | | 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005935 | | 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005108 | | 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005444 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005015 | | 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005766 | | 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005585 | | 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004907 | | 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005543 | | 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006325 | | 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005647 | | 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005153 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007573 | | 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005471 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009359 | | 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020641 | | 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 | | 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005644 | | 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005935 | | 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005108 | | 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005213 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005015 | | 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005766 | | 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005585 | | 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004907 | | 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005444 | | 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006325 | | 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005647 | | 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005543 | | 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005153 | | 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005471 | | 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015576 | | 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007566 | | 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005958 | | 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010364 | | 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006947 | | 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008183 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008408 | | 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013495 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006759 | | 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007139 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022695 | | 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 | | 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006231 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016645 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019869 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007146 | | 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005270 | | 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017304 | | 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007884 | | 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 | | 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006231 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022695 | | 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 | | 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015576 | | 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007566 | | 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017304 | | 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 | | 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005958 | | 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010364 | | 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006947 | | 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008183 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008408 | | 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013495 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006759 | | 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007139 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019869 | | 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004721 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6399123921 Total MP2 energy: -199.1769736076 Total CC2 energy: -199.1801210796 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8371008 | 22.77867 | 183722.398 | 96.77 | | ^1Ag | 2 | 0.8914279 | 24.25699 | 195645.814 | 95.93 | | ^1Ag | 3 | 0.9832008 | 26.75425 | 215787.629 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7977403 | 21.70762 | 175083.747 | 99.00 | | ^3Ag | 2 | 0.8226011 | 22.38411 | 180540.070 | 98.82 | | ^3Ag | 3 | 0.9457800 | 25.73598 | 207574.724 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 | | ^1B3u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 | | ^1B3u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 | | ^3B3u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 | | ^3B3u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 | | ^1B2u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 | | ^1B2u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 | | ^3B2u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 | | ^3B2u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8370568 | 22.77747 | 183712.725 | 96.53 | | ^1B1g | 2 | 0.8371011 | 22.77868 | 183722.462 | 96.34 | | ^1B1g | 3 | 1.0353794 | 28.17411 | 227239.515 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8226017 | 22.38413 | 180540.210 | 98.82 | | ^3B1g | 2 | 0.8375740 | 22.79155 | 183826.253 | 98.71 | | ^3B1g | 3 | 1.0279034 | 27.97067 | 225598.712 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6774441 | 18.43419 | 148681.784 | 96.45 | | ^1B1u | 2 | 0.6957581 | 18.93254 | 152701.255 | 96.05 | | ^1B1u | 3 | 0.8920687 | 24.27442 | 195786.447 | 96.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6459492 | 17.57717 | 141769.453 | 98.90 | | ^3B1u | 2 | 0.6661717 | 18.12745 | 146207.786 | 98.79 | | ^3B1u | 3 | 0.7865303 | 21.40258 | 172623.446 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 | | ^1B2g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 | | ^1B2g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 | | ^3B2g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 | | ^3B2g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 | | ^1B3g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 | | ^1B3g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 | | ^3B3g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 | | ^3B3g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6774436 | 18.43418 | 148681.683 | 96.45 | | ^1Au | 2 | 0.6804211 | 18.51520 | 149335.170 | 96.57 | | ^1Au | 3 | 1.1957060 | 32.53682 | 262427.133 | 94.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6661724 | 18.12747 | 146207.942 | 98.79 | | ^3Au | 2 | 0.6811651 | 18.53544 | 149498.454 | 98.71 | | ^3Au | 3 | 1.1887031 | 32.34626 | 260890.181 | 98.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3430202347 2 ^1Ag -198.2886931498 3 ^1Ag -198.1969202894 1 ^3Ag -198.3823808227 2 ^3Ag -198.3575199863 3 ^3Ag -198.2343410374 1 ^1B3u -198.7005177577 2 ^1B3u -198.4665105079 3 ^1B3u -198.2319870933 1 ^3B3u -198.7518301632 2 ^3B3u -198.4909695793 3 ^3B3u -198.2539519159 1 ^1B2u -198.7005177577 2 ^1B2u -198.4665105079 3 ^1B2u -198.2319870933 1 ^3B2u -198.7518301632 2 ^3B2u -198.4909695793 3 ^3B2u -198.2539519159 1 ^1B1g -198.3430643061 2 ^1B1g -198.3430199394 3 ^1B1g -198.1447416553 1 ^3B1g -198.3575193494 2 ^3B1g -198.3425470341 3 ^3B1g -198.1522177043 1 ^1B1u -198.5026770192 2 ^1B1u -198.4843629632 3 ^1B1u -198.2880523809 1 ^3B1u -198.5341719155 2 ^3B1u -198.5139493852 3 ^3B1u -198.3935907798 1 ^1B2g -198.5965428636 2 ^1B2g -198.4230271024 3 ^1B2g -198.3447518235 1 ^3B2g -198.6095160401 2 ^3B2g -198.4266134773 3 ^3B2g -198.3893972193 1 ^1B3g -198.5965428636 2 ^1B3g -198.4230271024 3 ^1B3g -198.3447518235 1 ^3B3g -198.6095160401 2 ^3B3g -198.4266134773 3 ^3B3g -198.3893972193 1 ^1Au -198.5026774813 2 ^1Au -198.4996999723 3 ^1Au -197.9844150696 1 ^3Au -198.5139486729 2 ^3Au -198.4989559966 3 ^3Au -197.9914179391 Total SCF energy: -198.6399123921 Total RSTAR energy: -199.1801210796 Total CCSD energy: -199.1802405763 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8430320 | 22.94007 | 185024.128 | 96.73 | | ^1Ag | 2 | 0.9040291 | 24.59988 | 198411.444 | 96.03 | | ^1Ag | 3 | 0.9881987 | 26.89026 | 216884.552 | 96.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8015543 | 21.81140 | 175920.831 | 99.11 | | ^3Ag | 2 | 0.8283741 | 22.54121 | 181807.098 | 98.95 | | ^3Ag | 3 | 0.9488138 | 25.81854 | 208240.565 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 | | ^1B3u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 | | ^1B3u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 | | ^3B3u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 | | ^3B3u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 | | ^1B2u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 | | ^1B2u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 | | ^3B2u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 | | ^3B2u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8430322 | 22.94007 | 185024.179 | 96.29 | | ^1B1g | 2 | 0.8438315 | 22.96182 | 185199.598 | 96.68 | | ^1B1g | 3 | 1.0435485 | 28.39640 | 229032.424 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8283727 | 22.54117 | 181806.801 | 98.95 | | ^3B1g | 2 | 0.8433962 | 22.94998 | 185104.073 | 98.80 | | ^3B1g | 3 | 1.0369073 | 28.21568 | 227574.855 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6837470 | 18.60570 | 150065.116 | 96.54 | | ^1B1u | 2 | 0.7069539 | 19.23719 | 155158.436 | 96.31 | | ^1B1u | 3 | 0.8959731 | 24.38067 | 196643.371 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6500242 | 17.68806 | 142663.824 | 99.01 | | ^3B1u | 2 | 0.6718764 | 18.28269 | 147459.828 | 98.91 | | ^3B1u | 3 | 0.7817793 | 21.27330 | 171580.726 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 | | ^1B2g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 | | ^1B2g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 | | ^3B2g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 | | ^3B2g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 | | ^1B3g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 | | ^1B3g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 | | ^3B3g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 | | ^3B3g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6837469 | 18.60570 | 150065.087 | 96.54 | | ^1Au | 2 | 0.6869291 | 18.69229 | 150763.512 | 96.68 | | ^1Au | 3 | 1.2048164 | 32.78472 | 264426.630 | 94.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6718768 | 18.28270 | 147459.912 | 98.91 | | ^3Au | 2 | 0.6874585 | 18.70670 | 150879.710 | 98.84 | | ^3Au | 3 | 1.1971028 | 32.57482 | 262733.683 | 98.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3372086109 2 ^1Ag -198.2762115098 3 ^1Ag -198.1920418352 1 ^3Ag -198.3786862857 2 ^3Ag -198.3518664791 3 ^3Ag -198.2314267381 1 ^1B3u -198.6975110019 2 ^1B3u -198.4610641421 3 ^1B3u -198.2243151347 1 ^3B3u -198.7517169959 2 ^3B3u -198.4860262456 3 ^3B3u -198.2483783863 1 ^1B2u -198.6975110019 2 ^1B2u -198.4610641421 3 ^1B2u -198.2243151347 1 ^3B2u -198.7517169959 2 ^3B2u -198.4860262456 3 ^3B2u -198.2483783863 1 ^1B1g -198.3372083803 2 ^1B1g -198.3364091126 3 ^1B1g -198.1366920605 1 ^3B1g -198.3518678312 2 ^3B1g -198.3368443574 3 ^3B1g -198.1433332325 1 ^1B1u -198.4964935925 2 ^1B1u -198.4732867170 3 ^1B1u -198.2842674431 1 ^3B1u -198.5302163598 2 ^3B1u -198.5083641557 3 ^3B1u -198.3984612578 1 ^1B2g -198.5901121393 2 ^1B2g -198.4167575939 3 ^1B2g -198.3459207975 1 ^3B2g -198.6039609201 2 ^3B2g -198.4216865238 3 ^3B2g -198.3899327146 1 ^1B3g -198.5901121393 2 ^1B3g -198.4167575939 3 ^1B3g -198.3459207975 1 ^3B3g -198.6039609201 2 ^3B3g -198.4216865238 3 ^3B3g -198.3899327146 1 ^1Au -198.4964937259 2 ^1Au -198.4933114676 3 ^1Au -197.9754241914 1 ^3Au -198.5083637736 2 ^3Au -198.4927820272 3 ^3Au -197.9831378253 Total SCF energy: -198.6399123921 Total RSTAR energy: -199.1802405763 Total CC3 energy: -199.1947064572 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8438593 | 22.96258 | 185205.716 | 95.50 | | ^1Ag | 2 | 0.9033540 | 24.58151 | 198263.292 | 93.64 | | ^1Ag | 3 | 0.9868476 | 26.85349 | 216588.004 | 95.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8043859 | 21.88845 | 176542.299 | 98.89 | | ^3Ag | 2 | 0.8304008 | 22.59636 | 182251.916 | 98.67 | | ^3Ag | 3 | 0.9488667 | 25.81998 | 208252.163 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 | | ^1B3u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 | | ^1B3u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 | | ^3B3u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 | | ^3B3u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 | | ^1B2u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 | | ^1B2u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 | | ^3B2u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 | | ^3B2u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8438579 | 22.96254 | 185205.405 | 94.81 | | ^1B1g | 2 | 0.8454978 | 23.00716 | 185565.308 | 95.79 | | ^1B1g | 3 | 0.9868044 | 26.85231 | 216578.526 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8304049 | 22.59647 | 182252.812 | 98.67 | | ^3B1g | 2 | 0.8443002 | 22.97458 | 185302.480 | 98.21 | | ^3B1g | 3 | 0.9465570 | 25.75713 | 207745.252 | 5.68 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6853298 | 18.64877 | 150412.498 | 95.64 | | ^1B1u | 2 | 0.7087806 | 19.28690 | 155559.351 | 95.26 | | ^1B1u | 3 | 0.8943354 | 24.33610 | 196283.934 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6526902 | 17.76060 | 143248.936 | 98.74 | | ^3B1u | 2 | 0.6738650 | 18.33680 | 147896.263 | 98.61 | | ^3B1u | 3 | 0.7817901 | 21.27359 | 171583.096 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 | | ^1B2g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 | | ^1B2g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 | | ^3B2g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 | | ^3B2g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 | | ^1B3g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 | | ^1B3g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 | | ^3B3g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 | | ^3B3g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6853245 | 18.64863 | 150411.336 | 95.64 | | ^1Au | 2 | 0.6885626 | 18.73674 | 151122.029 | 95.79 | | ^1Au | 3 | 1.0954000 | 29.80735 | 240412.509 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6738702 | 18.33694 | 147897.415 | 98.61 | | ^3Au | 2 | 0.6891941 | 18.75393 | 151260.621 | 98.50 | | ^3Au | 3 | 1.0333101 | 28.11780 | 226785.361 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3508471167 2 ^1Ag -198.2913524224 3 ^1Ag -198.2078588915 1 ^3Ag -198.3903205486 2 ^3Ag -198.3643056199 3 ^3Ag -198.2458397755 1 ^1B3u -198.7118203629 2 ^1B3u -198.4762993125 3 ^1B3u -198.2409118602 1 ^3B3u -198.7657707935 2 ^3B3u -198.5006955495 3 ^3B3u -198.2644069023 1 ^1B2u -198.7118203629 2 ^1B2u -198.4762993125 3 ^1B2u -198.2409118602 1 ^3B2u -198.7657707935 2 ^3B2u -198.5006955495 3 ^3B2u -198.2644069023 1 ^1B1g -198.3508485326 2 ^1B1g -198.3492086938 3 ^1B1g -198.2079020736 1 ^3B1g -198.3643015366 2 ^3B1g -198.3504062289 3 ^3B1g -198.2481494343 1 ^1B1u -198.5093766850 2 ^1B1u -198.4859258975 3 ^1B1u -198.3003710404 1 ^3B1u -198.5420162742 2 ^3B1u -198.5208414919 3 ^3B1u -198.4129163388 1 ^1B2g -198.6039008889 2 ^1B2g -198.4303078626 3 ^1B2g -198.3636620487 1 ^3B2g -198.6169578196 2 ^3B2g -198.4346232689 3 ^3B2g -198.4067174425 1 ^1B3g -198.6039008889 2 ^1B3g -198.4303078626 3 ^1B3g -198.3636620487 1 ^3B3g -198.6169578196 2 ^3B3g -198.4346232689 3 ^3B3g -198.4067174425 1 ^1Au -198.5093819791 2 ^1Au -198.5061438233 3 ^1Au -198.0993064566 1 ^3Au -198.5208362449 2 ^3Au -198.5055123491 3 ^3Au -198.1613963139 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 81415.921 20511.257 Date and time (Linux) : Thu Jan 23 01:47:01 2020 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 hours 36 minutes 59 seconds Total wall time used in DALTON: 5 hours 41 minutes 52 seconds Date and time (Linux) : Thu Jan 23 01:47:01 2020 Host name : nazare063.cluster