************************************************************************ *************** 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 20:01:32 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 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 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 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 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.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 -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 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.394787672 3.36D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995388 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.678947801 7.53D-01 -2.84D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991306 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.696635489 1.71D-01 -1.77D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996442 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.698178083 5.24D-02 -1.54D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994639 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.698303325 7.29D-03 -1.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995100 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.698306008 8.81D-04 -2.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995048 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.698306058 1.02D-04 -4.97D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995052 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.698306059 1.03D-05 -7.01D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995052 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.698306059 9.93D-07 -6.93D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.698306058509 9.93D-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 -26.39416815 -2.01141248 -0.87806682 0.46065025 0.62412229 1.36869112 1.91014237 2.03496814 2.63809038 4.10000429 4.80922540 5.02966579 5.17936477 5.20351934 6.87699679 10.73910234 11.04533157 11.83638330 11.85174597 14.68897085 14.85934410 15.17091707 15.36824872 2 B3u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742 4.24771320 5.12303149 5.70781068 11.41891400 11.44173259 14.36107642 14.79075871 15.08405393 16.11568403 31.28572851 33.83530205 3 B2u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742 4.24771320 5.12303149 5.70781068 11.41891400 11.44173259 14.36107642 14.79075871 15.08405393 16.11568403 31.28572851 33.83530205 4 B1g 1.36869112 4.10000429 5.17936477 11.04533157 11.83638330 14.85934410 15.17091707 31.15157723 5 B1u -26.39353789 -1.39197132 0.35386082 0.65113396 0.96752909 1.83290387 1.95955517 2.45141948 4.07987942 4.63809146 5.30470863 5.40689364 5.57864814 6.97939553 8.47037640 11.53635703 11.96519729 12.81063825 13.56535489 14.83475186 15.00607213 15.56757211 6 B2g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573 5.20897793 5.61120751 6.94493975 12.37440060 13.92224915 14.34809026 15.27644333 15.87945923 17.20498563 31.72636106 34.36034349 7 B3g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573 5.20897793 5.61120751 6.94493975 12.37440060 13.92224915 14.34809026 15.27644333 15.87945923 17.20498563 31.72636106 34.36034349 8 Au 1.83290387 5.30470863 5.57864814 11.96519729 13.56535489 15.00607213 15.69993944 31.45758284 E(LUMO) : 0.35386082 au (symmetry 5) - E(HOMO) : -0.57852379 au (symmetry 6) ------------------------------------------ gap : 0.93238460 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.589 0.306 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.698306058509 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.269734629938 @ Final gradient norm: 0.000000992906 Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.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 -0.0084 0.0035 0.0869 -0.0146 0.0000 0.1861 2 F :s 0.0055 0.6194 0.2340 0.0636 -0.0292 0.0000 1.0557 3 F :s -0.0001 0.0060 -0.0228 -0.8698 0.2053 -0.0000 -1.9374 4 F :s -0.0017 -0.0201 0.0228 0.0649 -0.0120 0.0000 1.9639 5 F :s -0.0020 -0.0724 0.1744 3.0622 -0.3819 0.0000 3.1783 6 F :pz -0.0078 -0.1948 0.6521 -0.1332 -0.1744 -0.0000 -0.0989 7 F :pz 0.0039 -0.0125 -0.0036 0.1147 0.5287 0.0000 -0.6272 8 F :pz 0.0045 0.0366 -0.0043 -0.5775 -2.4452 0.0000 2.6671 9 F :pz 0.0018 0.0372 -0.0511 0.2503 1.4826 -0.0000 -0.7975 10 F :dxx -0.0006 0.0006 0.0011 -0.0315 0.0047 -0.0044 -0.0657 11 F :dyy -0.0006 0.0006 0.0011 -0.0315 0.0047 0.0044 -0.0657 12 F :dzz -0.0001 0.0030 -0.0031 -0.0320 0.0072 0.0000 -0.0545 13 F :dxx 0.0010 -0.0030 0.0012 -0.0582 0.0073 -0.0261 -0.1460 14 F :dyy 0.0010 -0.0030 0.0012 -0.0582 0.0073 0.0261 -0.1460 15 F :dzz -0.0009 0.0071 -0.0116 -0.0678 0.0422 -0.0000 -0.1470 16 F :dxx -0.0000 0.0008 -0.0099 -0.5756 0.1548 -0.3270 -1.2424 17 F :dyy -0.0000 0.0008 -0.0099 -0.5756 0.1548 0.3270 -1.2424 18 F :dzz 0.0002 0.0108 -0.0284 -0.5783 0.1282 -0.0000 -0.8309 19 F :fxxz -0.0001 0.0004 -0.0005 0.0034 0.0128 0.0005 -0.0112 20 F :fyyz -0.0001 0.0004 -0.0005 0.0034 0.0128 -0.0005 -0.0112 22 F :fxxz -0.0001 -0.0014 -0.0031 0.0553 0.2618 0.0041 -0.2927 23 F :fyyz -0.0001 -0.0014 -0.0031 0.0553 0.2618 -0.0041 -0.2927 24 F :fzzz -0.0002 -0.0058 0.0024 0.0608 0.2539 -0.0000 -0.2895 25 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 0.0066 -0.0205 26 F :g500 -0.0003 0.0005 -0.0002 -0.0210 0.0038 0.0000 -0.0410 27 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 0.0068 -0.0493 28 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 -0.0066 -0.0205 29 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 -0.0068 -0.0493 30 F :g500 0.0000 0.0008 -0.0007 -0.0104 0.0023 0.0000 -0.0233 Orbital 8 9 10 11 12 13 1 F :s -0.1345 -0.0369 -0.0000 0.0339 0.3999 -0.0000 2 F :s -0.8231 -0.2450 -0.0000 0.3356 0.8337 -0.0000 3 F :s 1.2374 0.5519 0.0000 -0.1500 -5.6743 0.0000 4 F :s -1.6708 -1.9443 -0.0000 -0.3375 9.5748 -0.0000 5 F :s -1.6272 0.2445 0.0000 0.5880 2.8394 -0.0000 6 F :pz -0.4340 0.3566 0.0000 -0.5881 0.0583 0.0000 7 F :pz -1.1164 1.6152 -0.0000 0.1436 -0.3733 0.0000 8 F :pz 5.0796 -5.6941 -0.0000 0.4560 1.4078 -0.0000 9 F :pz -0.9187 0.1491 -0.0000 -0.2120 -0.1542 0.0000 10 F :dxx 0.0407 0.0166 0.0089 0.0310 -0.1714 -0.0729 11 F :dyy 0.0407 0.0166 -0.0089 0.0310 -0.1714 0.0729 12 F :dzz 0.0465 0.0013 0.0000 -0.0863 -0.1663 -0.0000 13 F :dxx 0.0800 0.0059 -0.0052 0.0031 -0.4084 -0.0179 14 F :dyy 0.0800 0.0059 0.0052 0.0031 -0.4084 0.0179 15 F :dzz 0.0918 0.1298 0.0000 -0.0624 -0.5083 0.0000 16 F :dxx 0.4971 -0.1156 -0.0924 -0.3715 -1.4547 0.2177 17 F :dyy 0.4971 -0.1156 0.0924 -0.3715 -1.4547 -0.2177 18 F :dzz 0.9190 0.7799 0.0000 0.2717 -1.5914 0.0000 19 F :fxxz -0.0251 0.0189 0.0273 -0.0097 -0.0049 0.0058 20 F :fyyz -0.0251 0.0189 -0.0273 -0.0097 -0.0049 -0.0058 21 F :fzzz -0.0219 0.0205 0.0000 0.0014 -0.0018 0.0000 22 F :fxxz -0.5352 0.6830 -0.3205 -0.0379 -0.2486 -0.0450 23 F :fyyz -0.5352 0.6830 0.3205 -0.0379 -0.2486 0.0450 24 F :fzzz -0.5435 0.6793 0.0000 0.0315 -0.1461 0.0000 25 F :g500 0.0169 0.0132 0.0076 0.0211 -0.0627 -0.0470 26 F :g500 0.0339 0.0264 0.0000 0.0422 -0.1254 -0.0000 27 F :g500 0.0232 -0.0023 0.0092 -0.0429 -0.1216 -0.0555 28 F :g500 0.0169 0.0132 -0.0076 0.0211 -0.0627 0.0470 29 F :g500 0.0232 -0.0023 -0.0092 -0.0429 -0.1216 0.0555 30 F :g500 0.0112 -0.0115 -0.0000 -0.0485 -0.0601 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582 2 F :px -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599 3 F :px 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906 4 F :px -0.0431 1.0511 -0.0868 -0.6627 0.2093 -0.0000 0.6511 5 F :dxz -0.0038 0.0024 0.0107 0.0022 -0.0758 -0.0000 0.0325 6 F :dxz -0.0067 0.0037 0.0661 0.0108 -0.0215 0.0000 0.0264 7 F :dxz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219 8 F :fxxx -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701 9 F :fxyy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701 10 F :fxzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749 11 F :fxxx -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466 12 F :fxyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466 13 F :fxzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197 14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172 15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172 16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 -0.0000 0.0218 Orbital 8 9 10 11 1 F :px 0.0032 -0.0000 -0.5733 5.2873 2 F :px -0.1307 0.0000 0.2050 -2.5226 3 F :px 0.4099 0.0000 1.2135 -5.7027 4 F :px 0.0072 0.0000 0.0627 -1.0857 5 F :dxz 0.1366 -0.0000 -0.0048 -0.0139 6 F :dxz -0.0435 -0.0000 0.4146 0.1627 7 F :dxz -0.4448 -0.0000 -0.0898 -0.0094 8 F :fxxx 0.0029 -0.0020 -0.0540 0.0287 9 F :fxyy 0.0029 0.0059 -0.0540 0.0287 10 F :fxzz -0.0317 -0.0000 0.1004 0.0981 11 F :fxxx -0.1700 -0.0090 -0.1290 0.5630 12 F :fxyy -0.1700 0.0270 -0.1290 0.5630 13 F :fxzz 0.2513 -0.0000 -0.1953 0.5147 14 F :g500 0.0810 -0.1409 0.1120 -0.0095 15 F :g500 0.0810 0.4228 0.1120 -0.0095 16 F :g500 0.1100 0.0000 -0.2220 -0.0273 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582 2 F :py -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599 3 F :py 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906 4 F :py -0.0431 1.0511 -0.0868 -0.6627 0.2093 0.0000 0.6511 5 F :dyz -0.0038 0.0024 0.0107 0.0022 -0.0758 0.0000 0.0325 6 F :dyz -0.0067 0.0037 0.0661 0.0108 -0.0215 -0.0000 0.0264 7 F :dyz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219 8 F :fxxy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701 9 F :fyyy -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701 10 F :fyzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749 11 F :fxxy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466 12 F :fyyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466 13 F :fyzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197 14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172 15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172 16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 0.0000 0.0218 Orbital 8 9 10 11 1 F :py 0.0032 -0.0000 -0.5733 5.2873 2 F :py -0.1307 0.0000 0.2050 -2.5226 3 F :py 0.4099 0.0000 1.2135 -5.7027 4 F :py 0.0072 0.0000 0.0627 -1.0857 5 F :dyz 0.1366 0.0000 -0.0048 -0.0139 6 F :dyz -0.0435 -0.0000 0.4146 0.1627 7 F :dyz -0.4448 -0.0000 -0.0898 -0.0094 8 F :fxxy 0.0029 0.0059 -0.0540 0.0287 9 F :fyyy 0.0029 -0.0020 -0.0540 0.0287 10 F :fyzz -0.0317 0.0000 0.1004 0.0981 11 F :fxxy -0.1700 0.0270 -0.1290 0.5630 12 F :fyyy -0.1700 -0.0090 -0.1290 0.5630 13 F :fyzz 0.2513 -0.0000 -0.1953 0.5147 14 F :g500 0.0810 0.4228 0.1120 -0.0095 15 F :g500 0.0810 -0.1409 0.1120 -0.0095 16 F :g500 0.1100 0.0000 -0.2220 -0.0273 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0087 -0.0179 0.1459 -0.0059 -0.0000 -0.1794 -0.0404 2 F :dxy 0.0521 0.0104 0.0359 -0.1746 0.0000 3.9186 0.8975 3 F :dxy 0.6540 0.1848 -0.4354 0.0098 -0.0000 0.1043 -0.0077 4 F :fxyz -0.0010 -0.0546 -0.0117 -0.0419 -0.0000 -0.1802 0.7930 5 F :fxyz -0.0082 0.6410 0.0899 0.0982 0.0000 0.0690 -0.3094 6 F :g500 -0.0132 -0.0151 0.0939 -0.0561 -0.2036 -0.5004 -0.1171 7 F :g500 -0.0132 -0.0151 0.0939 -0.0561 0.2036 -0.5004 -0.1171 8 F :g500 -0.0136 -0.0184 0.1110 0.4489 0.0000 -0.4692 -0.0967 Orbital 8 1 F :dxy -3.7828 2 F :dxy 15.3194 3 F :dxy -0.4255 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6394 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0037 0.0059 -0.0319 0.0983 0.0000 0.0914 2 F :s 0.0057 0.6897 -0.2952 -0.2628 0.1204 0.0000 0.4707 3 F :s 0.0001 0.0062 0.1222 0.0550 -1.4413 0.0000 -0.1042 4 F :s -0.0015 0.0137 -0.1559 0.3784 -1.2696 0.0000 -1.5546 5 F :s -0.0018 0.0394 -2.9432 1.0067 13.9040 -0.0000 -2.2711 6 F :pz -0.0076 0.1836 0.3867 0.7149 0.1001 -0.0000 0.7483 7 F :pz 0.0046 -0.0017 0.0532 -0.0638 -0.0360 0.0000 0.0089 8 F :pz 0.0017 -0.0303 -0.0161 0.1092 -0.0591 -0.0000 1.2739 9 F :pz 0.0017 -0.0261 1.9191 -1.4713 -3.9583 0.0000 1.6040 10 F :dxx -0.0005 0.0023 -0.0009 0.0040 -0.0411 -0.0019 -0.0130 11 F :dyy -0.0005 0.0023 -0.0009 0.0040 -0.0411 0.0019 -0.0130 12 F :dzz -0.0002 0.0001 -0.0092 0.0233 -0.0316 -0.0000 -0.0687 13 F :dxx 0.0009 0.0002 -0.0031 0.0138 -0.0957 -0.0401 -0.0484 14 F :dyy 0.0009 0.0002 -0.0031 0.0138 -0.0957 0.0401 -0.0484 15 F :dzz -0.0006 -0.0018 0.0588 -0.0525 -0.1437 0.0000 0.1949 16 F :dxx 0.0001 0.0059 0.1186 0.0156 -1.2747 -0.4387 -0.0270 17 F :dyy 0.0001 0.0059 0.1186 0.0156 -1.2747 0.4387 -0.0270 18 F :dzz 0.0005 -0.0013 -0.1628 0.5008 -0.9793 0.0000 -1.8295 19 F :fxxz -0.0002 0.0000 0.0047 -0.0065 -0.0003 -0.0004 0.0180 20 F :fyyz -0.0002 0.0000 0.0047 -0.0065 -0.0003 0.0004 0.0180 22 F :fxxz 0.0000 0.0012 0.0287 -0.0379 -0.0003 -0.0006 0.0388 23 F :fyyz 0.0000 0.0012 0.0287 -0.0379 -0.0003 0.0006 0.0388 24 F :fzzz 0.0000 0.0021 0.0768 -0.1104 -0.0553 0.0000 0.2775 25 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 0.0093 0.0006 26 F :g500 -0.0003 0.0008 0.0031 -0.0001 -0.0311 0.0000 0.0012 27 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 0.0076 -0.0189 28 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 -0.0093 0.0006 29 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 -0.0076 -0.0189 30 F :g500 -0.0000 0.0001 -0.0071 0.0128 -0.0074 -0.0000 -0.0403 Orbital 8 9 10 11 12 1 F :s -0.2179 -0.0751 0.0219 -0.0000 0.3898 2 F :s -1.2788 -0.3289 0.0420 -0.0000 0.8452 3 F :s 3.0592 0.4004 2.1740 -0.0000 -6.8561 4 F :s -1.7940 5.1299 -4.5121 0.0000 9.9917 5 F :s -13.8188 1.8990 -5.7527 0.0000 9.9723 6 F :pz 0.0636 -0.2108 -0.4081 -0.0000 -0.1533 7 F :pz -0.0139 5.8745 0.7994 -0.0000 0.1771 8 F :pz 0.8075 -26.5073 -1.4269 0.0000 -1.9089 9 F :pz 3.0948 -0.8151 2.0734 -0.0000 -1.7029 10 F :dxx 0.0828 0.0138 0.0177 0.0742 -0.1685 11 F :dyy 0.0828 0.0138 0.0177 -0.0742 -0.1685 12 F :dzz 0.0551 0.0705 -0.0577 -0.0000 -0.1791 13 F :dxx 0.2192 0.0920 0.0436 0.0064 -0.5095 14 F :dyy 0.2192 0.0920 0.0436 -0.0064 -0.5095 15 F :dzz 0.2887 -0.2978 0.6634 -0.0000 -0.5993 16 F :dxx 2.2525 0.4688 1.0069 -0.2303 -2.4019 17 F :dyy 2.2525 0.4688 1.0069 0.2303 -2.4019 18 F :dzz 1.2185 4.5277 -0.7898 -0.0000 -1.6270 19 F :fxxz 0.0000 0.0318 0.0479 0.0104 0.0151 20 F :fyyz 0.0000 0.0318 0.0479 -0.0104 0.0151 21 F :fzzz -0.0049 0.0458 0.0187 0.0000 0.0160 22 F :fxxz -0.0431 2.1120 0.4059 -0.1569 0.2057 23 F :fyyz -0.0431 2.1120 0.4059 0.1569 0.2057 24 F :fzzz 0.0765 1.9764 1.0360 -0.0000 0.0781 25 F :g500 0.0318 0.0026 0.0232 0.0478 -0.0650 26 F :g500 0.0637 0.0053 0.0463 0.0000 -0.1300 27 F :g500 0.0568 0.0127 0.0039 0.0412 -0.1353 28 F :g500 0.0318 0.0026 0.0232 -0.0478 -0.0650 29 F :g500 0.0568 0.0127 0.0039 -0.0412 -0.1353 30 F :g500 0.0150 0.0458 -0.0626 -0.0000 -0.0606 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186 2 F :px -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002 3 F :px 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755 4 F :px 0.0538 -1.8972 -1.3026 -0.2595 -0.0000 1.0655 -0.1451 5 F :dxz 0.0004 -0.0015 0.0043 0.0092 -0.0000 0.0610 0.1367 6 F :dxz 0.0012 -0.0072 0.0402 -0.0819 0.0000 0.0700 0.0567 7 F :dxz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866 8 F :fxxx 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233 9 F :fxyy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233 10 F :fxzz 0.0005 -0.0115 -0.0216 -0.0304 -0.0000 0.0568 -0.0596 11 F :fxxx 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761 12 F :fxyy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761 13 F :fxzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702 14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947 15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947 16 F :g500 0.0002 0.0004 -0.0037 0.0171 -0.0000 0.0230 0.0640 Orbital 8 9 10 11 1 F :px 0.0696 0.0000 0.1887 5.2645 2 F :px 0.5974 0.0000 0.0602 -2.4023 3 F :px -2.3698 -0.0000 -0.6189 -6.0544 4 F :px -0.1726 0.0000 -0.2101 -0.9379 5 F :dxz 0.0991 0.0000 -0.1091 -0.0141 6 F :dxz -0.0553 -0.0000 2.5992 -0.2698 7 F :dxz 1.4169 0.0000 0.6316 -0.1074 8 F :fxxx -0.0179 0.0104 0.0033 0.0408 9 F :fxyy -0.0179 -0.0311 0.0033 0.0408 10 F :fxzz 0.0512 -0.0000 -0.0648 0.0344 11 F :fxxx 0.3249 0.0052 0.0647 0.5887 12 F :fxyy 0.3249 -0.0156 0.0647 0.5887 13 F :fxzz -0.7914 0.0000 -0.2635 0.6679 14 F :g500 0.0523 -0.1478 -0.4554 0.0332 15 F :g500 0.0523 0.4434 -0.4554 0.0332 16 F :g500 0.0422 0.0000 -0.1185 0.0289 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186 2 F :py -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002 3 F :py 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755 4 F :py 0.0538 -1.8972 -1.3026 -0.2595 0.0000 1.0655 -0.1451 5 F :dyz 0.0004 -0.0015 0.0043 0.0092 0.0000 0.0610 0.1367 6 F :dyz 0.0012 -0.0072 0.0402 -0.0819 -0.0000 0.0700 0.0567 7 F :dyz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866 8 F :fxxy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233 9 F :fyyy 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233 10 F :fyzz 0.0005 -0.0115 -0.0216 -0.0304 0.0000 0.0568 -0.0596 11 F :fxxy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761 12 F :fyyy 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761 13 F :fyzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702 14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947 15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947 16 F :g500 0.0002 0.0004 -0.0037 0.0171 0.0000 0.0230 0.0640 Orbital 8 9 10 11 1 F :py 0.0696 0.0000 0.1887 5.2645 2 F :py 0.5974 0.0000 0.0602 -2.4023 3 F :py -2.3698 -0.0000 -0.6189 -6.0544 4 F :py -0.1726 0.0000 -0.2101 -0.9379 5 F :dyz 0.0991 0.0000 -0.1091 -0.0141 6 F :dyz -0.0553 -0.0000 2.5992 -0.2698 7 F :dyz 1.4169 -0.0000 0.6316 -0.1074 8 F :fxxy -0.0179 -0.0311 0.0033 0.0408 9 F :fyyy -0.0179 0.0104 0.0033 0.0408 10 F :fyzz 0.0512 0.0000 -0.0648 0.0344 11 F :fxxy 0.3249 -0.0156 0.0647 0.5887 12 F :fyyy 0.3249 0.0052 0.0647 0.5887 13 F :fyzz -0.7914 0.0000 -0.2635 0.6679 14 F :g500 0.0523 0.4434 -0.4554 0.0332 15 F :g500 0.0523 -0.1478 -0.4554 0.0332 16 F :g500 0.0422 0.0000 -0.1185 0.0289 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0038 -0.1484 0.0648 0.0000 -0.0150 -0.2076 -0.0042 2 F :dxy 0.0802 -0.0129 -0.0066 -0.0000 0.5900 4.0772 0.0528 3 F :dxy 0.8773 0.4606 -0.5323 -0.0000 0.1260 0.1356 -0.1754 4 F :fxyz 0.0009 -0.0208 -0.0672 0.0000 -0.2003 0.0399 -0.8214 5 F :fxyz 0.0013 0.3138 0.8967 -0.0000 -0.1343 0.0089 0.5891 6 F :g500 -0.0186 -0.0957 0.0419 -0.2047 -0.1556 -0.5023 0.0255 7 F :g500 -0.0186 -0.0957 0.0419 0.2047 -0.1556 -0.5023 0.0255 8 F :g500 -0.0153 -0.0824 0.0532 0.0000 0.4128 -0.6021 -0.1865 Orbital 8 1 F :dxy -3.7959 2 F :dxy 15.3463 3 F :dxy -0.4871 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6255 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3137017992472977 Iter. 1: Coupled cluster CC2 energy : -199.3136672150404820 Iter. 2: Coupled cluster CC2 energy : -199.3172681089536695 Iter. 3: Coupled cluster CC2 energy : -199.3176167835132446 Iter. 4: Coupled cluster CC2 energy : -199.3175401535771414 Iter. 5: Coupled cluster CC2 energy : -199.3175395311278351 Iter. 6: Coupled cluster CC2 energy : -199.3175427037737677 Iter. 7: Coupled cluster CC2 energy : -199.3175426796439922 Iter. 8: Coupled cluster CC2 energy : -199.3175426775888184 CC2 energy converged to within 0.10D-07 is -199.317542677589 Final 2-norm of the CC vector function: 2.76192499D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total MP2 energy: -199.3137017992 Total CC2 energy: -199.3175426776 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8535517567 23.2263247938 2 0.9032078195 24.5775349981 3 0.9662066094 26.2918192747 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.463990920921276 @@ 1 2 -198.414334858079314 @@ 1 3 -198.351336068185134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5802 % Double Excitation Contribution : 3.4198 % ||T1||/||T2|| : 5.3143 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 | 168 | | 0.687444 | | 7 7 | 1 1 | 183 | | -0.687444 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.038563 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.038563 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.040890 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040890 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.045203 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.045203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6280 % Double Excitation Contribution : 4.3720 % ||T1||/||T2|| : 4.6769 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 | 168 | | 0.657350 | | 7 7 | 1 1 | 183 | | 0.657350 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.067102 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.050265 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.050265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5612 % Double Excitation Contribution : 3.4388 % ||T1||/||T2|| : 5.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.928008 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.046263 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.046263 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.050775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037088 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8121043346 22.0984830685 2 0.8386731514 22.8214573494 3 0.9341452380 25.4193849788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.505438342946320 @@ 1 2 -198.478869526184639 @@ 1 3 -198.383397439600202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9701 % Double Excitation Contribution (+/-): 0.4630 % / 0.5669 % ||T1||/||T2|| : 9.8029 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 | 168 | | 0.657021 | | 7 7 | 1 1 | 183 | | 0.657021 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.027667 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.020385 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.020385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7624 % Double Excitation Contribution (+/-): 0.3991 % / 0.8385 % ||T1||/||T2|| : 8.9332 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 | 168 | | -0.686498 | | 7 7 | 1 1 | 183 | | 0.686498 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.033114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7871 % Double Excitation Contribution (+/-): 0.4216 % / 0.7913 % ||T1||/||T2|| : 9.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954211 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023626 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.024036 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.024036 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4224583043 11.4956752313 2 0.7075967797 19.2546878369 3 0.9169267818 24.9508469527 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.895084373279474 @@ 2 2 -198.609945897935859 @@ 2 3 -198.400615895761803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1472 % Double Excitation Contribution : 2.8528 % ||T1||/||T2|| : 5.8356 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 | 111 | | 0.867686 | | 5 6 | 2 1 | 112 | | 0.456978 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.056190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9585 % Double Excitation Contribution : 4.0415 % ||T1||/||T2|| : 4.8727 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 | 111 | | -0.437531 | | 5 6 | 2 1 | 112 | | 0.865729 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.055765 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.047909 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.041817 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7160 % Double Excitation Contribution : 5.2840 % ||T1||/||T2|| : 4.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053404 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.049088 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.056222 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.059874 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.091937 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.046787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3664831537 9.9725139031 2 0.6901674850 18.7804126023 3 0.8959787349 24.3808215987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.951059523840200 @@ 2 2 -198.627375192633281 @@ 2 3 -198.421563942711913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0886 % Double Excitation Contribution (+/-): 0.2729 % / 0.6385 % ||T1||/||T2|| : 10.4269 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 | 111 | | 0.846508 | | 5 6 | 2 1 | 112 | | 0.512119 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.026676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5797 % Double Excitation Contribution (+/-): 0.4677 % / 0.9526 % ||T1||/||T2|| : 8.3312 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 | 111 | | -0.491949 | | 5 6 | 2 1 | 112 | | 0.843287 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.024308 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024282 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.6459 % / 1.2187 % ||T1||/||T2|| : 7.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955086 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.042416 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.029452 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.045531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4224583043 11.4956752313 2 0.7075967797 19.2546878369 3 0.9169267818 24.9508469527 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.895084373279474 @@ 3 2 -198.609945897935830 @@ 3 3 -198.400615895761803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1472 % Double Excitation Contribution : 2.8528 % ||T1||/||T2|| : 5.8356 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 | 119 | | 0.867686 | | 5 7 | 2 1 | 120 | | 0.456978 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.056190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9585 % Double Excitation Contribution : 4.0415 % ||T1||/||T2|| : 4.8727 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 | 119 | | -0.437531 | | 5 7 | 2 1 | 120 | | 0.865729 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.047909 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.055765 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.041817 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7160 % Double Excitation Contribution : 5.2840 % ||T1||/||T2|| : 4.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053404 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.049088 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.046787 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.056222 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.059874 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.091937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045974 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3664831537 9.9725139031 2 0.6901674850 18.7804126023 3 0.8959787349 24.3808215987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.951059523840172 @@ 3 2 -198.627375192633252 @@ 3 3 -198.421563942711941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0886 % Double Excitation Contribution (+/-): 0.2729 % / 0.6385 % ||T1||/||T2|| : 10.4269 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 | 119 | | 0.846508 | | 5 7 | 2 1 | 120 | | 0.512119 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.026676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5797 % Double Excitation Contribution (+/-): 0.4677 % / 0.9526 % ||T1||/||T2|| : 8.3312 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 | 119 | | -0.491949 | | 5 7 | 2 1 | 120 | | 0.843287 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024282 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.024308 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.6459 % / 1.2187 % ||T1||/||T2|| : 7.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955086 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.042416 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.029452 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.045531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8535518833 23.2263282390 2 0.8535856996 23.2272484269 3 1.0089356936 27.4545368029 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.463990794311854 @@ 4 2 -198.463956978028165 @@ 4 3 -198.308606983945623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1679 % Double Excitation Contribution : 3.8321 % ||T1||/||T2|| : 5.0095 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 | 86 | | 0.685767 | | 7 6 | 1 1 | 71 | | 0.686184 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.042293 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.039335 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.039312 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042270 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.045119 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.045092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3611 % Double Excitation Contribution : 3.6389 % ||T1||/||T2|| : 5.1460 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 | 86 | | -0.685504 | | 7 6 | 1 1 | 71 | | 0.685651 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044913 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.044903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7064 % Double Excitation Contribution : 5.2936 % ||T1||/||T2|| : 4.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.682202 | | 3 2 | 1 1 | 25 | | 0.682254 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.066875 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.066870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046016 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8386732715 22.8214606166 2 0.8541082322 23.2414672624 3 1.0016743284 27.2569450023 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.478869406118378 @@ 4 2 -198.463434445420489 @@ 4 3 -198.315868349228168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7624 % Double Excitation Contribution (+/-): 0.3991 % / 0.8385 % ||T1||/||T2|| : 8.9332 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 | 86 | | 0.686499 | | 7 6 | 1 1 | 71 | | 0.686496 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005128 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004838 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006865 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004719 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005128 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006865 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004719 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004838 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004871 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004871 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.006863 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007591 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006559 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.006863 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007590 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006559 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005130 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005585 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009788 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004823 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005608 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007923 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010606 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007707 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009143 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006036 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007000 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.017295 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008263 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015784 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008811 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007696 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015821 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008880 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007627 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013017 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014591 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008011 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007034 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007707 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009144 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006036 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007000 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.015821 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007627 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.008880 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013017 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014591 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008011 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007035 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.017295 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008263 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015784 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008811 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007696 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005130 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005585 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009788 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007923 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010606 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004823 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005608 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.012971 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.012737 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.020661 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021905 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005490 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006455 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.012391 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009030 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008100 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006725 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.008306 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004645 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012391 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.009030 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008100 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.008306 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004645 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.010281 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007717 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006943 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006725 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.005770 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008561 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.004590 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006662 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007587 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.005770 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008561 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004590 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006661 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.012971 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.012737 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.020660 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021905 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005490 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006455 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007587 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.010281 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007717 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.004450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6299 % Double Excitation Contribution (+/-): 0.4347 % / 0.9354 % ||T1||/||T2|| : 8.4847 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 | 86 | | -0.693777 | | 7 6 | 1 1 | 71 | | 0.693778 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005218 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004828 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007094 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004828 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005218 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007095 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004828 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004828 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.005372 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.005372 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.008358 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007982 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.007127 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.008358 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007982 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.007127 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005227 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005694 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009987 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004916 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005716 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008105 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010846 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007875 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009341 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006149 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007125 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020274 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008501 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.016510 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009189 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007851 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017277 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009644 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007472 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013763 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.015100 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008247 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007104 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007875 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009341 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006149 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007125 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017277 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007472 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009644 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013763 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.015101 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008247 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007104 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020274 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008501 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.016511 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009188 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007851 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005226 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005694 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.009987 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.008105 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.010846 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004916 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.005716 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013586 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.013388 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.021487 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022740 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005629 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006620 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.013111 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009407 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008344 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006954 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.010202 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004802 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.013111 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009407 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008344 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.010202 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004802 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.011014 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007885 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006874 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006954 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.005965 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.008827 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.004754 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.006883 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007811 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.005965 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008827 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004754 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006883 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.013586 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.013388 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.021487 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022740 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005629 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006620 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007811 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.011014 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007885 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006874 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005611 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.004682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0072 % Double Excitation Contribution (+/-): 0.6904 % / 1.3024 % ||T1||/||T2|| : 7.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.686434 | | 3 2 | 1 1 | 25 | | 0.686615 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.031600 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.031588 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.034023 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.034011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028233 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7030050792 19.1297413129 2 0.7085984965 19.2819459399 3 0.8516574124 23.1747770653 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.614537598343702 @@ 5 2 -198.608944181052522 @@ 5 3 -198.465885265145346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2550 % Double Excitation Contribution : 3.7450 % ||T1||/||T2|| : 5.0697 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 | 169 | | 0.691484 | | 3 7 | 1 1 | 184 | | -0.691484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.046231 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046231 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060992 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9935 % Double Excitation Contribution : 4.0065 % ||T1||/||T2|| : 4.8948 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 | 169 | | 0.636255 | | 3 7 | 1 1 | 184 | | 0.636255 | | 5 1 | 1 3 | 57 | | 0.315726 | | 5 1 | 2 3 | 58 | | 0.207479 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.049064 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.049064 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056756 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046234 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046234 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.056756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5117 % Double Excitation Contribution : 3.4883 % ||T1||/||T2|| : 5.2599 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 | 169 | | -0.244092 | | 3 7 | 1 1 | 184 | | -0.244092 | | 5 1 | 1 3 | 57 | | 0.890352 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.072783 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.038830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037354 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6691025677 18.2072070449 2 0.6827960926 18.5798268134 3 0.6912531850 18.8099560040 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.648440109912315 @@ 5 2 -198.634746584967132 @@ 5 3 -198.626289492564808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8934 % Double Excitation Contribution (+/-): 0.4170 % / 0.6896 % ||T1||/||T2|| : 9.4536 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 | 169 | | 0.654985 | | 3 7 | 1 1 | 184 | | 0.654985 | | 5 1 | 1 3 | 57 | | -0.239262 | | 5 1 | 2 3 | 58 | | -0.221016 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.023069 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.023069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2937 % Double Excitation Contribution (+/-): 0.2434 % / 0.4628 % ||T1||/||T2|| : 11.8568 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 | 169 | | 0.231763 | | 3 7 | 1 1 | 184 | | 0.231763 | | 5 1 | 1 3 | 57 | | 0.787342 | | 5 1 | 2 3 | 58 | | 0.503006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.005557 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.005842 | | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.005130 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.004689 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005130 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.004689 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004091 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004968 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.003618 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.003618 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007260 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.004332 | | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.008739 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.008739 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011267 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004700 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006968 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.006451 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003808 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003808 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014261 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007539 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.004140 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.005216 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004206 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.013305 | | 6 1 2 1 | 2 3 1 3 | 86 57 | (+) 11174 | -0.003430 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.004375 | | 6 1 2 1 | 3 4 1 3 | 87 58 | (+) 11373 | -0.004128 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007123 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007372 | | 7 1 3 1 | 13 3 1 2 | 112 30 | (-) 5854 | -0.003457 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.007718 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (+) 11201 | -0.003822 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004011 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.009689 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006654 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003547 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003985 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | -0.003994 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.007718 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (+) 11216 | -0.003822 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004011 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.009689 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006654 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003547 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003985 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | -0.003994 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.004484 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007263 | | 3 1 7 1 | 14 3 1 3 | 197 57 | (-) 11285 | -0.003575 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | 0.004505 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | 0.004505 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007629 | | 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004318 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003445 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.004142 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.005356 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004589 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003479 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.003453 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.004841 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004385 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.004329 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010681 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005879 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.006262 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004589 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003479 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.007249 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.003453 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004385 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.004329 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010681 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005879 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.004841 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.005356 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.006262 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.012931 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005055 | | 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | -0.004318 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.006899 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007116 | | 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003410 | | 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.003935 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.012931 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005055 | | 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | -0.004318 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.006899 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007116 | | 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003410 | | 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.003935 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.007249 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.004142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7089 % Double Excitation Contribution (+/-): 0.4295 % / 0.8616 % ||T1||/||T2|| : 8.7439 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 | 169 | | -0.698592 | | 3 7 | 1 1 | 184 | | 0.698592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.023043 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.023043 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.024803 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.024803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022725 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6041773105 16.4405009272 2 0.7240926291 19.7035627349 3 0.7837912880 21.3280458786 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.713365367079177 @@ 6 2 -198.593450048455850 @@ 6 3 -198.533751389574860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1073 % Double Excitation Contribution : 3.8927 % ||T1||/||T2|| : 4.9688 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 | 112 | | 0.966175 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.063744 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.046436 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.044734 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046663 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.040652 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.054787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8965 % Double Excitation Contribution : 4.1035 % ||T1||/||T2|| : 4.8342 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 | 46 | | 0.859756 | | 5 2 | 2 1 | 47 | | 0.439727 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.076411 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.047315 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1060 % Double Excitation Contribution : 3.8940 % ||T1||/||T2|| : 4.9680 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 | 113 | | 0.954590 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062816 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.039501 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.056434 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.047960 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046587 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.041014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039466 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5914828498 16.0950670805 2 0.6770920748 18.4246125924 3 0.7796055129 21.2141451432 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.726059827753886 @@ 6 2 -198.640450602807931 @@ 6 3 -198.537937164709149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.4519 % / 0.8778 % ||T1||/||T2|| : 8.6143 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 | 112 | | 0.978548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031793 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029770 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.024447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8258 % Double Excitation Contribution (+/-): 0.3234 % / 0.8508 % ||T1||/||T2|| : 9.1742 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 | 46 | | 0.845365 | | 5 2 | 2 1 | 47 | | 0.506908 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.035961 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.021835 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.023183 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.021850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5945 % Double Excitation Contribution (+/-): 0.4703 % / 0.9352 % ||T1||/||T2|| : 8.3756 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 | 113 | | 0.975869 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031553 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.029796 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.027229 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.024378 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023710 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6041773105 16.4405009272 2 0.7240926291 19.7035627349 3 0.7837912880 21.3280458786 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.713365367079149 @@ 7 2 -198.593450048455850 @@ 7 3 -198.533751389574832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1073 % Double Excitation Contribution : 3.8927 % ||T1||/||T2|| : 4.9688 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 | 120 | | 0.966175 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.063744 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.046436 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.040652 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046663 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.044734 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.054787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8965 % Double Excitation Contribution : 4.1035 % ||T1||/||T2|| : 4.8342 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 | 54 | | 0.859756 | | 5 3 | 2 1 | 55 | | 0.439727 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.076411 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.047315 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1060 % Double Excitation Contribution : 3.8940 % ||T1||/||T2|| : 4.9680 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 | 121 | | 0.954590 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062816 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.039501 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.047960 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.056434 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.041014 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039466 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5914828498 16.0950670805 2 0.6770920748 18.4246125924 3 0.7796055129 21.2141451432 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.726059827753858 @@ 7 2 -198.640450602807960 @@ 7 3 -198.537937164709120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.4519 % / 0.8778 % ||T1||/||T2|| : 8.6143 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 | 120 | | 0.978548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031793 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029770 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.024447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8258 % Double Excitation Contribution (+/-): 0.3234 % / 0.8508 % ||T1||/||T2|| : 9.1742 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 | 54 | | 0.845365 | | 5 3 | 2 1 | 55 | | 0.506908 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.035961 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.021835 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.023183 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.021850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5945 % Double Excitation Contribution (+/-): 0.4703 % / 0.9352 % ||T1||/||T2|| : 8.3756 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 | 121 | | 0.975869 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031553 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.029796 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.024378 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.027229 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023710 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7030051861 19.1297442218 2 0.7056957467 19.2029580979 3 1.1599269575 31.5632180954 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.614537491443087 @@ 8 2 -198.611846930922610 @@ 8 3 -198.157615720111608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2550 % Double Excitation Contribution : 3.7450 % ||T1||/||T2|| : 5.0698 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 | 86 | | 0.691490 | | 3 6 | 1 1 | 71 | | 0.691477 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046231 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3781 % Double Excitation Contribution : 3.6219 % ||T1||/||T2|| : 5.1585 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 | 86 | | 0.691737 | | 3 6 | 1 1 | 71 | | -0.691724 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046254 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6583 % Double Excitation Contribution : 5.3417 % ||T1||/||T2|| : 4.2096 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 | 40 | | 0.686043 | | 7 2 | 1 1 | 25 | | 0.686060 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.066341 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.066338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046224 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6912538810 18.8099749421 2 0.7063108048 19.2196946808 3 1.1528958820 31.3718928000 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.626288796604996 @@ 8 2 -198.611231872796992 @@ 8 3 -198.164646795558980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.4295 % / 0.8616 % ||T1||/||T2|| : 8.7439 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 | 86 | | 0.698574 | | 3 6 | 1 1 | 71 | | 0.698610 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023044 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6190 % Double Excitation Contribution (+/-): 0.4551 % / 0.9258 % ||T1||/||T2|| : 8.4506 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 | 86 | | 0.699767 | | 3 6 | 1 1 | 71 | | -0.699736 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009035 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009035 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.007072 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007072 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.014000 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006124 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005771 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.006124 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005772 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.014000 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006725 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006726 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.005438 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.006159 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.005439 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.006160 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023406 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023405 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004819 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006446 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007834 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.009535 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009535 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007833 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004819 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007960 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007960 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.013646 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.010777 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016152 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008415 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004856 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006915 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006944 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008381 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008452 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008278 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009645 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009645 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008381 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008452 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.010777 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006914 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006944 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.013646 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008566 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008566 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.006135 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.014145 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.004907 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.022167 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005722 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005253 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004880 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007272 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004880 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004955 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.004932 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.006135 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.014145 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004907 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.022167 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005722 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005253 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007272 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004880 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004880 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004955 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.006446 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005393 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008118 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005587 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007303 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.010319 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007329 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007601 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005192 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006143 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.018025 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007721 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017231 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008278 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007838 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016149 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.016612 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008415 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006661 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004856 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009182 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014362 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007270 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007329 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007601 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005192 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006144 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.016615 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006661 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009182 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.014362 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007270 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.018029 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007721 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.017231 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007838 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005393 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008118 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007304 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.010320 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.004701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0073 % Double Excitation Contribution (+/-): 0.6804 % / 1.3122 % ||T1||/||T2|| : 7.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.696993 | | 7 2 | 1 1 | 25 | | 0.696880 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.031050 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.033588 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.031055 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028232 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3175426775888184 Iter. 1: Coupled cluster CCSD energy : -199.3105203069124798 Iter. 2: Coupled cluster CCSD energy : -199.3165754100957656 Iter. 3: Coupled cluster CCSD energy : -199.3172873504193205 Iter. 4: Coupled cluster CCSD energy : -199.3172873468704438 CCSD energy converged to within 0.10D-07 is -199.317287346870 Final 2-norm of the CC vector function: 1.72688787D-03 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total RSTAR energy: -199.3175426776 Total CCSD energy: -199.3172873469 +--------------------------------------------+ ! 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: 92425 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 0.8597863680 23.3959771974 2 0.9155419792 24.9131645559 3 0.9709618902 26.4212170480 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.457500978895752 @@ 1 2 -198.401745367687681 @@ 1 3 -198.346325456652067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3738 % Double Excitation Contribution : 3.6262 % ||T1||/||T2|| : 5.1553 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 | 168 | | 0.682402 | | 7 7 | 1 1 | 183 | | -0.682402 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040385 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040385 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.040762 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040762 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.042627 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.042627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1552 % Double Excitation Contribution : 4.8448 % ||T1||/||T2|| : 4.4318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.267931 | | 6 6 | 1 1 | 168 | | 0.643964 | | 7 7 | 1 1 | 183 | | 0.643964 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.057381 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.053806 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.053806 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.046201 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.046201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4678 % Double Excitation Contribution : 3.5322 % ||T1||/||T2|| : 5.2260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.911127 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.041774 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.041774 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037588 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.8157219861 22.1969243719 2 0.8447979822 22.9881224739 3 0.9368268892 25.4923564216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.501565360785975 @@ 1 2 -198.472489364653910 @@ 1 3 -198.380460457621751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.3903 % / 0.5148 % ||T1||/||T2|| : 10.4635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.212524 | | 3 3 | 1 1 | 97 | | -0.212524 | | 6 6 | 1 1 | 168 | | 0.647611 | | 7 7 | 1 1 | 183 | | 0.647611 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.025036 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.019660 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.019660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.2879 % / 0.7892 % ||T1||/||T2|| : 9.5838 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 | 168 | | -0.680749 | | 7 7 | 1 1 | 183 | | 0.680749 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.031390 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | 0.020955 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.020955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8755 % Double Excitation Contribution (+/-): 0.3147 % / 0.8098 % ||T1||/||T2|| : 9.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952501 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.022152 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.022152 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021208 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.4233769558 11.5206730110 2 0.7158221276 19.4785109393 3 0.9262326512 25.2040725386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.893910391029465 @@ 2 2 -198.601465219299172 @@ 2 3 -198.391054695709130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7964 % Double Excitation Contribution : 3.2036 % ||T1||/||T2|| : 5.4968 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 | 111 | | 0.857729 | | 5 6 | 2 1 | 112 | | 0.471148 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.040542 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.059044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9925 % Double Excitation Contribution : 4.0075 % ||T1||/||T2|| : 4.8942 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 | 111 | | -0.456429 | | 5 6 | 2 1 | 112 | | 0.853171 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.043078 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.059201 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.046488 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.060159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5008 % Double Excitation Contribution : 5.4992 % ||T1||/||T2|| : 4.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.953923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.049953 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.047865 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.075083 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.103375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046901 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.3649561787 9.9309627992 2 0.6973248850 18.9751753639 3 0.9033948479 24.5826242987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.952331168140716 @@ 2 2 -198.619962461907193 @@ 2 3 -198.413892498999871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0267 % Double Excitation Contribution (+/-): 0.2243 % / 0.7490 % ||T1||/||T2|| : 10.0870 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 | 111 | | 0.837410 | | 5 6 | 2 1 | 112 | | 0.525665 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.028030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.3473 % / 0.9467 % ||T1||/||T2|| : 8.7338 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 | 111 | | -0.508552 | | 5 6 | 2 1 | 112 | | 0.828827 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024302 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.027305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.5135 % / 1.3027 % ||T1||/||T2|| : 7.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.945418 | | 1 2 | 2 1 | 47 | | -0.202038 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.038575 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.037649 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.4233769558 11.5206730110 2 0.7158221276 19.4785109393 3 0.9262326512 25.2040725386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.893910391029465 @@ 3 2 -198.601465219299200 @@ 3 3 -198.391054695709130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7964 % Double Excitation Contribution : 3.2036 % ||T1||/||T2|| : 5.4968 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 | 119 | | 0.857729 | | 5 7 | 2 1 | 120 | | 0.471148 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.040542 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.059044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9925 % Double Excitation Contribution : 4.0075 % ||T1||/||T2|| : 4.8942 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 | 119 | | -0.456429 | | 5 7 | 2 1 | 120 | | 0.853171 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.043078 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.046488 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.059201 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.060159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5008 % Double Excitation Contribution : 5.4992 % ||T1||/||T2|| : 4.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.953923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.049953 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.047865 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.075083 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.103375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046901 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.3649561787 9.9309627992 2 0.6973248850 18.9751753639 3 0.9033948479 24.5826242987 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.952331168140745 @@ 3 2 -198.619962461907193 @@ 3 3 -198.413892498999871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0267 % Double Excitation Contribution (+/-): 0.2243 % / 0.7490 % ||T1||/||T2|| : 10.0870 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 | 119 | | 0.837410 | | 5 7 | 2 1 | 120 | | 0.525665 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.028030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.3473 % / 0.9467 % ||T1||/||T2|| : 8.7338 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 | 119 | | -0.508552 | | 5 7 | 2 1 | 120 | | 0.828827 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024302 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.027305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.5135 % / 1.3027 % ||T1||/||T2|| : 7.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.945418 | | 1 3 | 2 1 | 55 | | -0.202038 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.038575 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.037649 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.8597866118 23.3959838316 2 0.8610419789 23.4301441092 3 1.0176713254 27.6922454363 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.457500735093646 @@ 4 2 -198.456245367955887 @@ 4 3 -198.299616021420690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8996 % Double Excitation Contribution : 4.1004 % ||T1||/||T2|| : 4.8361 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 | 86 | | 0.680721 | | 7 6 | 1 1 | 71 | | 0.680722 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.042562 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042562 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042522 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.042522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5726 % Double Excitation Contribution : 3.4274 % ||T1||/||T2|| : 5.3081 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 | 86 | | -0.681526 | | 7 6 | 1 1 | 71 | | 0.681522 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042409 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.042410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4576 % Double Excitation Contribution : 8.5424 % ||T1||/||T2|| : 3.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.667789 | | 3 2 | 1 1 | 25 | | 0.667578 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.118277 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.081077 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.081077 | | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.072280 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.072306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.8447942382 22.9880205932 2 0.8600529414 23.4032310306 3 1.0124148159 27.5492085359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.472493108699325 @@ 4 2 -198.457234405424401 @@ 4 3 -198.304872530950007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.2878 % / 0.7892 % ||T1||/||T2|| : 9.5837 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 | 86 | | 0.680748 | | 7 6 | 1 1 | 71 | | 0.680747 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.020957 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6540 % Double Excitation Contribution (+/-): 0.3075 % / 1.0385 % ||T1||/||T2|| : 8.5611 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 | 86 | | -0.689107 | | 7 6 | 1 1 | 71 | | 0.689107 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005458 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004715 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.004755 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004715 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005458 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004755 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004715 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004715 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005159 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | 0.005160 | | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.021271 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.021572 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.021572 | | 8 5 6 6 | 2 10 1 1 | 112 120 | (-) 17486 | -0.012335 | | 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | -0.005727 | | 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | -0.005727 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006176 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.005182 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006176 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.005182 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005596 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005145 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011027 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006281 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007212 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011055 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006328 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008134 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005024 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006635 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020287 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008908 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004847 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.016149 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007968 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008177 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015682 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007805 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007292 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010691 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013891 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006695 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006777 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.006328 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.008134 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005024 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006635 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015682 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007292 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007805 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010691 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013891 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.006695 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.006777 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020287 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008908 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004847 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.016149 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.007968 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.008177 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005596 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005145 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.011027 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007212 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011055 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006281 | | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.005004 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.012163 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.013080 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018066 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021536 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004831 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006602 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010890 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007958 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008060 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.007843 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010890 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.007958 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008060 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.007843 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.007752 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006074 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005683 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.007383 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.006196 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.006135 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007383 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006196 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.012163 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.013080 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.018066 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.021536 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.004831 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006602 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006135 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.007753 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006074 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.005683 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005741 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.004641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1051 % Double Excitation Contribution (+/-): 0.5610 % / 1.3339 % ||T1||/||T2|| : 7.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.680148 | | 3 2 | 1 1 | 25 | | 0.680228 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.029553 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.029549 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.028297 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.038516 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.028294 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.038512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027531 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.7100668548 19.3219020020 2 0.7191817201 19.5699301021 3 0.8557335537 23.2856945117 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.607220492024624 @@ 5 2 -198.598105626780836 @@ 5 3 -198.461553793147175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3872 % Double Excitation Contribution : 3.6128 % ||T1||/||T2|| : 5.1652 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 | 169 | | 0.691260 | | 3 7 | 1 1 | 184 | | -0.691260 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.044530 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.044530 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056272 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.040903 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056272 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.040903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2213 % Double Excitation Contribution : 3.7787 % ||T1||/||T2|| : 5.0462 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 | 169 | | 0.627592 | | 3 7 | 1 1 | 184 | | 0.627592 | | 5 1 | 1 3 | 57 | | 0.341739 | | 5 1 | 2 3 | 58 | | 0.221505 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.045048 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.045048 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.050204 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.050204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2106 % Double Excitation Contribution : 3.7894 % ||T1||/||T2|| : 5.0388 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 | 169 | | -0.271267 | | 3 7 | 1 1 | 184 | | -0.271267 | | 5 1 | 1 3 | 57 | | 0.871379 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077160 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.044693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038933 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.6689840887 18.2039830684 2 0.6797751411 18.4976225406 3 0.6974815622 18.9794387690 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.648303258153163 @@ 5 2 -198.637512205778080 @@ 5 3 -198.619805784646644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1274 % Double Excitation Contribution (+/-): 0.2311 % / 0.6415 % ||T1||/||T2|| : 10.6582 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 | 169 | | 0.471482 | | 3 7 | 1 1 | 184 | | 0.471482 | | 5 1 | 1 3 | 57 | | -0.572789 | | 5 1 | 2 3 | 58 | | -0.441741 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.019931 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.019931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0859 % Double Excitation Contribution (+/-): 0.3085 % / 0.6056 % ||T1||/||T2|| : 10.4115 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 | 169 | | 0.526107 | | 3 7 | 1 1 | 184 | | 0.526107 | | 5 1 | 1 3 | 57 | | 0.555999 | | 5 1 | 2 3 | 58 | | 0.329861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.003831 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.004764 | | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.007333 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.007333 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004277 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.006330 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.006330 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005250 | | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.013090 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.013090 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007536 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004716 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.003878 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.011783 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.011783 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011717 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006542 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004005 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.004335 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003956 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008626 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004543 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005746 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.006696 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.008982 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006263 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.006696 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.008982 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006263 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007797 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.003892 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.004463 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.003892 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004853 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.003866 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.006858 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.009716 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.010339 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.005234 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.005955 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.007017 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006043 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.003829 | | 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.004918 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.005939 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.004845 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.006321 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.006925 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.003842 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.004459 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.005281 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.005336 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.004434 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.008297 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.004900 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.013075 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.003866 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.005955 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.007017 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006043 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.003829 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.006858 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.013045 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.003842 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.004727 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.004459 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.004654 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.005281 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.005336 | | 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.004918 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.005939 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.004845 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.006321 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.006925 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.004434 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.008297 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.004900 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.010339 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.005234 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.013075 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | 0.004578 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.004781 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.006933 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004979 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.018630 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.006388 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005992 | | 2 1 5 2 | 15 2 2 1 | 111 47 | (-) 45833 | 0.003836 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.004667 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.006634 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.005177 | | 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.003836 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003842 | | 1 5 6 6 | 1 2 1 1 | 112 112 | (-) 55324 | -0.004047 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | 0.004578 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.004781 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.006933 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004979 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.018630 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.006388 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005992 | | 4 1 6 3 | 8 2 1 1 | 119 55 | (-) 68325 | 0.003836 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.004667 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.006634 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.005177 | | 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.003836 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003842 | | 1 5 7 7 | 1 2 1 1 | 120 120 | (-) 77816 | -0.004047 | | 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.004463 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.013045 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.004654 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.004727 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.009716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.003824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.3191 % / 0.8325 % ||T1||/||T2|| : 9.2646 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 | 169 | | -0.698161 | | 3 7 | 1 1 | 184 | | 0.698161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022561 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.022561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021463 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.6118013013 16.6479602709 2 0.7177549509 19.5311057379 3 0.7921193127 21.5546629575 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.705486045530307 @@ 6 2 -198.599532395955947 @@ 6 3 -198.525168034187573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1952 % Double Excitation Contribution : 3.8048 % ||T1||/||T2|| : 5.0282 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 | 112 | | 0.964887 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.061451 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.041878 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.041962 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044540 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.056549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8718 % Double Excitation Contribution : 6.1282 % ||T1||/||T2|| : 3.9138 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 | 46 | | 0.836950 | | 5 2 | 2 1 | 47 | | 0.459194 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.094087 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.062237 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.074382 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.061942 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2788 % Double Excitation Contribution : 3.7212 % ||T1||/||T2|| : 5.0865 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 | 113 | | 0.953354 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.059573 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.056176 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.044098 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038581 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5979066828 16.2698684679 2 0.6735537446 18.3283297310 3 0.7864057079 21.3991878617 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.719380664050561 @@ 6 2 -198.643733602247124 @@ 6 3 -198.530881639004065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8031 % Double Excitation Contribution (+/-): 0.3412 % / 0.8558 % ||T1||/||T2|| : 9.0855 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 | 112 | | 0.976484 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031081 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.025590 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023891 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.024619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2502 % / 1.1626 % ||T1||/||T2|| : 8.3534 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 | 46 | | 0.830614 | | 5 2 | 2 1 | 47 | | 0.525102 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043452 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029309 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.3515 % / 0.9170 % ||T1||/||T2|| : 8.8222 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 | 113 | | 0.973485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029947 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.025544 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.026715 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.022653 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.023894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022526 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.6118013013 16.6479602709 2 0.7177549509 19.5311057379 3 0.7921193127 21.5546629575 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.705486045530336 @@ 7 2 -198.599532395955947 @@ 7 3 -198.525168034187573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1952 % Double Excitation Contribution : 3.8048 % ||T1||/||T2|| : 5.0282 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 | 120 | | 0.964887 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.061451 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.041878 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044540 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.041962 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.056549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8718 % Double Excitation Contribution : 6.1282 % ||T1||/||T2|| : 3.9138 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 | 54 | | 0.836950 | | 5 3 | 2 1 | 55 | | 0.459194 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.094087 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.062237 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.074382 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.061942 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2788 % Double Excitation Contribution : 3.7212 % ||T1||/||T2|| : 5.0865 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 | 121 | | 0.953354 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.059573 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.044098 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.056176 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038581 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5979066828 16.2698684679 2 0.6735537446 18.3283297310 3 0.7864057079 21.3991878617 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.719380664050561 @@ 7 2 -198.643733602247153 @@ 7 3 -198.530881639004065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8031 % Double Excitation Contribution (+/-): 0.3412 % / 0.8558 % ||T1||/||T2|| : 9.0855 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 | 120 | | 0.976484 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031081 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.025590 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023891 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.024619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5872 % Double Excitation Contribution (+/-): 0.2502 % / 1.1626 % ||T1||/||T2|| : 8.3534 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 | 54 | | 0.830614 | | 5 3 | 2 1 | 55 | | 0.525102 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043452 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029309 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.3515 % / 0.9170 % ||T1||/||T2|| : 8.8222 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 | 121 | | 0.973485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029947 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.025544 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.022653 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.026715 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.023894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022526 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.7100667367 19.3218987881 2 0.7128808466 19.3984746125 3 1.1705875561 31.8533077415 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.607220610130781 @@ 8 2 -198.604406500278373 @@ 8 3 -198.146699790733038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3871 % Double Excitation Contribution : 3.6129 % ||T1||/||T2|| : 5.1651 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 | 86 | | 0.691259 | | 3 6 | 1 1 | 71 | | 0.691259 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044531 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5192 % Double Excitation Contribution : 3.4808 % ||T1||/||T2|| : 5.2658 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 | 86 | | 0.691535 | | 3 6 | 1 1 | 71 | | -0.691535 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044523 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4614 % Double Excitation Contribution : 5.5386 % ||T1||/||T2|| : 4.1298 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 | 40 | | 0.684605 | | 7 2 | 1 1 | 25 | | 0.684617 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.073318 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.073316 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.052074 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.052073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047069 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.6974783350 18.9793509507 2 0.7133043181 19.4099978575 3 1.1613718680 31.6025361118 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.619809011912707 @@ 8 2 -198.603983028805317 @@ 8 3 -198.155915478832497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.3191 % / 0.8327 % ||T1||/||T2|| : 9.2640 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 | 86 | | 0.698162 | | 3 6 | 1 1 | 71 | | 0.698162 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022565 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.3391 % / 0.8849 % ||T1||/||T2|| : 8.9833 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 | 86 | | 0.699527 | | 3 6 | 1 1 | 71 | | -0.699527 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.022616 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2875 % Double Excitation Contribution (+/-): 0.5263 % / 2.1862 % ||T1||/||T2|| : 5.9888 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 | 40 | | 0.693595 | | 7 2 | 1 1 | 25 | | 0.693589 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.037021 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.037021 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.043456 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.043456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032939 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3172873468704438 Iter. 1: Coupled cluster CC3 energy : -199.3333354470148606 Iter. 2: Coupled cluster CC3 energy : -199.3328298678558212 Iter. 3: Coupled cluster CC3 energy : -199.3331552458514295 Iter. 4: Coupled cluster CC3 energy : -199.3331921569238716 Iter. 5: Coupled cluster CC3 energy : -199.3331773260602802 Iter. 6: Coupled cluster CC3 energy : -199.3331793003430334 Iter. 7: Coupled cluster CC3 energy : -199.3331789985475950 Iter. 8: Coupled cluster CC3 energy : -199.3331788785681908 Iter. 9: Coupled cluster CC3 energy : -199.3331788703178802 CC3 energy converged to within 0.10D-07 is -199.333178870318 Final 2-norm of the CC vector function: 7.61697320D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6983060585 Total RSTAR energy: -199.3172873469 Total CC3 energy: -199.3331788703 +--------------------------------------------+ ! 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: 92425 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= 0.970962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8487741248 23.0963188176 2 0.8749460405 23.8084928705 3 0.8775508402 23.8793730778 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.484404745511711 @@ 1 2 -198.458232829836362 @@ 1 3 -198.455628030068567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9686 % Double Excitation Contribution : 43.0314 % ||T1||/||T2|| : 1.1506 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 | 168 | | 0.526862 | | 7 7 | 1 1 | 183 | | -0.526862 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.262895 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.336027 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.262895 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.336027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.150955 Printed all double excitations greater than 0.131197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8025 % Double Excitation Contribution : 44.1975 % ||T1||/||T2|| : 1.1236 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 | 168 | | 0.515079 | | 7 7 | 1 1 | 183 | | -0.515079 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.285276 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.326157 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.285276 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.326157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.149402 Printed all double excitations greater than 0.132962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0470 % Double Excitation Contribution : 79.9530 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.153912 | | 6 6 | 1 1 | 168 | | -0.278970 | | 7 7 | 1 1 | 183 | | -0.278970 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.369316 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.457258 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.369316 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.457258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.089548 Printed all double excitations greater than 0.178833 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= 0.877551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850141 23.133507 2 0.876645 23.854727 3 0.879940 23.944391 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= 0.879940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850113 23.132750 2 0.876603 23.853570 3 0.879891 23.943065 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.453287377738349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4586 % Double Excitation Contribution : 37.5414 % ||T1||/||T2|| : 1.2899 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 | 168 | | 0.551450 | | 7 7 | 1 1 | 183 | | -0.551450 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.242016 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.312503 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.242016 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.312503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.158061 Printed all double excitations greater than 0.122542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1317 % Double Excitation Contribution : 49.8683 % ||T1||/||T2|| : 1.0026 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 | 168 | | 0.487589 | | 7 7 | 1 1 | 183 | | -0.487589 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.302876 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.349867 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.302876 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.349867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.141607 Printed all double excitations greater than 0.141235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0926 % Double Excitation Contribution : 77.9074 % ||T1||/||T2|| : 0.5325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.094095 | | 5 5 | 1 2 | 140 | | -0.154598 | | 6 6 | 1 1 | 168 | | -0.294845 | | 7 7 | 1 1 | 183 | | -0.294845 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.363112 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.451559 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.363112 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.451559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.094006 Printed all double excitations greater than 0.176530 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= 0.876603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850152 23.133808 2 0.876663 23.855211 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.456515954555272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6469 % Double Excitation Contribution : 37.3531 % ||T1||/||T2|| : 1.2950 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 | 168 | | 0.552271 | | 7 7 | 1 1 | 183 | | -0.552271 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.241286 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.311654 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.241286 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.311654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.158300 Printed all double excitations greater than 0.122234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.9411 % Double Excitation Contribution : 50.0589 % ||T1||/||T2|| : 0.9988 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 | 168 | | 0.486642 | | 7 7 | 1 1 | 183 | | -0.486642 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.303465 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.350630 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.303465 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.350630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.141338 Printed all double excitations greater than 0.141505 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850495 23.143139 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850492 23.143063 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.482686943881589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1089 % Double Excitation Contribution : 35.8911 % ||T1||/||T2|| : 1.3365 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 | 168 | | 0.558632 | | 7 7 | 1 1 | 183 | | -0.558632 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.235469 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.305030 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.235469 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.305030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.160136 Printed all double excitations greater than 0.119818 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 0.936827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8182251053 22.2650377097 2 0.8463969232 23.0316318715 3 0.9359836393 25.4694104227 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.514953765048404 @@ 1 2 -198.486781947111268 @@ 1 3 -198.397195231036648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.5212 % / 0.6269 % ||T1||/||T2|| : 9.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.211653 | | 3 3 | 1 1 | 97 | | -0.211653 | | 6 6 | 1 1 | 168 | | 0.646795 | | 7 7 | 1 1 | 183 | | 0.646795 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031575 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021991 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6146 % Double Excitation Contribution (+/-): 0.3707 % / 1.0147 % ||T1||/||T2|| : 8.4370 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 | 168 | | -0.679725 | | 7 7 | 1 1 | 183 | | 0.679725 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5359 % Double Excitation Contribution (+/-): 0.4165 % / 1.0476 % ||T1||/||T2|| : 8.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951498 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024569 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027652 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027652 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.034311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024200 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= 0.935984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818222 22.264966 2 0.846394 23.031554 3 0.935981 25.469347 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.397197568652103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8519 % Double Excitation Contribution (+/-): 0.5212 % / 0.6269 % ||T1||/||T2|| : 9.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.211653 | | 3 3 | 1 1 | 97 | | -0.211653 | | 6 6 | 1 1 | 168 | | 0.646795 | | 7 7 | 1 1 | 183 | | 0.646795 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031575 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021991 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6146 % Double Excitation Contribution (+/-): 0.3707 % / 1.0147 % ||T1||/||T2|| : 8.4370 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 | 168 | | -0.679725 | | 7 7 | 1 1 | 183 | | 0.679725 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5359 % Double Excitation Contribution (+/-): 0.4165 % / 1.0476 % ||T1||/||T2|| : 8.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951498 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024569 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027652 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027652 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.034311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024200 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= 0.846394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818090 22.261352 2 0.846277 23.028362 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= 0.846277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818089 22.261343 2 0.846276 23.028352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.486902493689342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8581 % Double Excitation Contribution (+/-): 0.5175 % / 0.6244 % ||T1||/||T2|| : 9.3045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.211597 | | 3 3 | 1 1 | 97 | | -0.211597 | | 6 6 | 1 1 | 168 | | 0.646844 | | 7 7 | 1 1 | 183 | | 0.646844 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031378 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021954 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution (+/-): 0.3686 % / 1.0087 % ||T1||/||T2|| : 8.4618 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 | 168 | | -0.679775 | | 7 7 | 1 1 | 183 | | 0.679775 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.038922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023472 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.818089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818053 22.260358 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.515125733565526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.5165 % / 0.6237 % ||T1||/||T2|| : 9.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.211577 | | 3 3 | 1 1 | 97 | | -0.211577 | | 6 6 | 1 1 | 168 | | 0.646860 | | 7 7 | 1 1 | 183 | | 0.646860 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031328 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021942 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.926233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4226313182 11.5003831776 2 0.7147633055 19.4496989239 3 0.9229263559 25.1141036689 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.910547552159045 @@ 2 2 -198.618415564863369 @@ 2 3 -198.410252514381369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9939 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 | 111 | | 0.852804 | | 5 6 | 2 1 | 112 | | 0.473172 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.047139 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066975 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5766 % Double Excitation Contribution : 5.4234 % ||T1||/||T2|| : 4.1759 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 | 111 | | -0.457649 | | 5 6 | 2 1 | 112 | | 0.844360 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.048663 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050898 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077055 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063166 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049901 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0768 % Double Excitation Contribution : 7.9232 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.943451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.060097 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.059134 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.061166 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.101685 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.128725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 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= 0.922926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422632 11.500396 2 0.714758 19.449562 3 0.922920 25.113934 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.410258753023555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 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 | 111 | | 0.852810 | | 5 6 | 2 1 | 112 | | 0.473160 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.047139 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066975 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5766 % Double Excitation Contribution : 5.4234 % ||T1||/||T2|| : 4.1760 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 | 111 | | -0.457626 | | 5 6 | 2 1 | 112 | | 0.844373 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.048663 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050897 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077055 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063166 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049901 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0768 % Double Excitation Contribution : 7.9232 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.943452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.060097 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.059135 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.061166 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.101685 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.128724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 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= 0.714758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422743 11.503432 2 0.714677 19.447346 Converged root to diff. 0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.618502031273067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution : 3.8272 % ||T1||/||T2|| : 5.0129 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 | 111 | | 0.853308 | | 5 6 | 2 1 | 112 | | 0.472572 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.046910 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066711 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 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 | 111 | | -0.456855 | | 5 6 | 2 1 | 112 | | 0.845367 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.047844 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050436 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075741 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061880 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049107 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422901 11.507731 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422901 11.507731 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.910277540827252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2074 % Double Excitation Contribution : 3.7926 % ||T1||/||T2|| : 5.0366 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 | 111 | | 0.853892 | | 5 6 | 2 1 | 112 | | 0.471898 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.046610 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066372 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.040799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038949 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.903395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3645618719 9.9202331657 2 0.6968711412 18.9628283690 3 0.9007585042 24.5108857373 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.968616998377115 @@ 2 2 -198.636307729080698 @@ 2 3 -198.432420366150780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.2668 % / 0.9096 % ||T1||/||T2|| : 9.1652 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 | 111 | | 0.834049 | | 5 6 | 2 1 | 112 | | 0.529013 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022518 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2202 % Double Excitation Contribution (+/-): 0.4842 % / 1.2956 % ||T1||/||T2|| : 7.4288 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 | 111 | | -0.512700 | | 5 6 | 2 1 | 112 | | 0.823461 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029101 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027035 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033027 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027890 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3163 % Double Excitation Contribution (+/-): 0.7590 % / 1.9247 % ||T1||/||T2|| : 6.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944698 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.047305 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.035797 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.036472 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.050966 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.065085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032764 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= 0.900759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364560 9.920188 2 0.696861 18.962552 3 0.900746 24.510547 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.432432799278246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.2668 % / 0.9096 % ||T1||/||T2|| : 9.1652 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 | 111 | | 0.834057 | | 5 6 | 2 1 | 112 | | 0.529002 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022518 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2202 % Double Excitation Contribution (+/-): 0.4842 % / 1.2956 % ||T1||/||T2|| : 7.4288 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 | 111 | | -0.512683 | | 5 6 | 2 1 | 112 | | 0.823474 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029101 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027035 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033027 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027890 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3163 % Double Excitation Contribution (+/-): 0.7590 % / 1.9246 % ||T1||/||T2|| : 6.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944700 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.047305 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.035797 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.036472 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.050965 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.065085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032764 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= 0.696861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364681 9.923479 2 0.696733 18.959061 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= 0.696733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364681 9.923478 2 0.696732 18.959050 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 -198.636446599251258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.2650 % / 0.9026 % ||T1||/||T2|| : 9.2004 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 | 111 | | 0.834463 | | 5 6 | 2 1 | 112 | | 0.528456 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022347 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.4749 % / 1.2729 % ||T1||/||T2|| : 7.4977 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 | 111 | | -0.511905 | | 5 6 | 2 1 | 112 | | 0.824192 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.028544 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.032389 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027494 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364878 9.928823 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364878 9.928825 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.968301244186364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.2624 % / 0.8926 % ||T1||/||T2|| : 9.2511 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 | 111 | | 0.835018 | | 5 6 | 2 1 | 112 | | 0.527715 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022103 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.926233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4226313182 11.5003831776 2 0.7147633055 19.4496989239 3 0.9229263559 25.1141036689 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.910547552159045 @@ 3 2 -198.618415564863369 @@ 3 3 -198.410252514381341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9939 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 | 119 | | 0.852804 | | 5 7 | 2 1 | 120 | | 0.473172 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.047139 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066975 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5766 % Double Excitation Contribution : 5.4234 % ||T1||/||T2|| : 4.1759 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 | 119 | | -0.457649 | | 5 7 | 2 1 | 120 | | 0.844360 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050898 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063166 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077055 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.048663 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049901 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0768 % Double Excitation Contribution : 7.9232 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.943451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.060097 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.059134 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.061166 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.101685 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.128725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 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= 0.922926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422632 11.500396 2 0.714758 19.449562 3 0.922920 25.113934 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.410258753023555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution : 3.8553 % ||T1||/||T2|| : 4.9938 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 | 119 | | 0.852810 | | 5 7 | 2 1 | 120 | | 0.473160 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.047139 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066975 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5766 % Double Excitation Contribution : 5.4234 % ||T1||/||T2|| : 4.1760 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 | 119 | | -0.457626 | | 5 7 | 2 1 | 120 | | 0.844373 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050897 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063166 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077055 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.048663 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049901 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0768 % Double Excitation Contribution : 7.9232 % ||T1||/||T2|| : 3.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.943452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.060097 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.059135 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.061166 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.101685 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.128724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056296 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= 0.714758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422743 11.503432 2 0.714677 19.447346 Converged root to diff. 0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.618502031273067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1728 % Double Excitation Contribution : 3.8272 % ||T1||/||T2|| : 5.0129 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 | 119 | | 0.853308 | | 5 7 | 2 1 | 120 | | 0.472572 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.046910 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066711 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 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 | 119 | | -0.456855 | | 5 7 | 2 1 | 120 | | 0.845367 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050436 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061880 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075741 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.047844 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049107 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422901 11.507731 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422901 11.507731 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.910277540827252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2074 % Double Excitation Contribution : 3.7926 % ||T1||/||T2|| : 5.0366 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 | 119 | | 0.853892 | | 5 7 | 2 1 | 120 | | 0.471898 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.046610 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066372 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.040799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038949 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.903395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3645618719 9.9202331657 2 0.6968711412 18.9628283690 3 0.9007585042 24.5108857373 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.968616998377115 @@ 3 2 -198.636307729080698 @@ 3 3 -198.432420366150780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.2668 % / 0.9096 % ||T1||/||T2|| : 9.1652 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 | 119 | | 0.834049 | | 5 7 | 2 1 | 120 | | 0.529013 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031765 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2202 % Double Excitation Contribution (+/-): 0.4842 % / 1.2956 % ||T1||/||T2|| : 7.4288 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 | 119 | | -0.512700 | | 5 7 | 2 1 | 120 | | 0.823461 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033027 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029101 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027890 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027035 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3163 % Double Excitation Contribution (+/-): 0.7590 % / 1.9247 % ||T1||/||T2|| : 6.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944698 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.035797 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.047305 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.036472 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.050966 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.065085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032764 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= 0.900759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364560 9.920188 2 0.696861 18.962552 3 0.900746 24.510547 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.432432799278217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.2668 % / 0.9096 % ||T1||/||T2|| : 9.1652 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 | 119 | | 0.834057 | | 5 7 | 2 1 | 120 | | 0.529002 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031765 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2202 % Double Excitation Contribution (+/-): 0.4842 % / 1.2956 % ||T1||/||T2|| : 7.4288 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 | 119 | | -0.512683 | | 5 7 | 2 1 | 120 | | 0.823474 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033027 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029101 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027890 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027035 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3163 % Double Excitation Contribution (+/-): 0.7590 % / 1.9246 % ||T1||/||T2|| : 6.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944700 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.035797 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.047305 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.036472 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.050965 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.065085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032764 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= 0.696861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364681 9.923479 2 0.696733 18.959061 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= 0.696733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364681 9.923478 2 0.696732 18.959050 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 -198.636446599251229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.2650 % / 0.9026 % ||T1||/||T2|| : 9.2004 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 | 119 | | 0.834463 | | 5 7 | 2 1 | 120 | | 0.528456 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031633 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2522 % Double Excitation Contribution (+/-): 0.4749 % / 1.2729 % ||T1||/||T2|| : 7.4977 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 | 119 | | -0.511905 | | 5 7 | 2 1 | 120 | | 0.824192 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.032389 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.028544 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027494 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026441 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364878 9.928823 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364878 9.928825 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.968301244186335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8450 % Double Excitation Contribution (+/-): 0.2624 % / 0.8926 % ||T1||/||T2|| : 9.2511 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 | 119 | | 0.835018 | | 5 7 | 2 1 | 120 | | 0.527715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031448 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021494 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.017671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8479875014 23.0749137051 2 0.8623346276 23.4653188697 3 0.8741431878 23.7866461388 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.485191368944413 @@ 4 2 -198.470844242699513 @@ 4 3 -198.459035682478941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.9953 % Double Excitation Contribution : 54.0047 % ||T1||/||T2|| : 0.9229 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 | 86 | | 0.473510 | | 7 6 | 1 1 | 71 | | 0.473510 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.506170 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.321812 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.321812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.135640 Printed all double excitations greater than 0.146976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5783 % Double Excitation Contribution : 4.4217 % ||T1||/||T2|| : 4.6493 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 | 86 | | -0.678115 | | 7 6 | 1 1 | 71 | | 0.678115 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045022 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.045022 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045022 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.045022 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047691 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2657 % Double Excitation Contribution : 49.7343 % ||T1||/||T2|| : 1.0053 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 | 86 | | 0.489149 | | 7 6 | 1 1 | 71 | | 0.489149 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.509694 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.289642 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.289642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.141797 Printed all double excitations greater than 0.141045 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= 0.874143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850186 23.134748 2 0.862149 23.460262 3 0.876711 23.856520 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= 0.876711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850154 23.133855 2 0.862154 23.460396 3 0.876663 23.855219 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.456515670730710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1698 % Double Excitation Contribution : 44.8302 % ||T1||/||T2|| : 1.1093 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 | 86 | | 0.518271 | | 7 6 | 1 1 | 71 | | 0.518271 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.452905 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.292516 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.292516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.148553 Printed all double excitations greater than 0.133911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6209 % Double Excitation Contribution : 4.3791 % ||T1||/||T2|| : 4.6729 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 | 86 | | -0.678292 | | 7 6 | 1 1 | 71 | | 0.678292 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.044611 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.044611 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044611 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044611 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047539 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4615 % Double Excitation Contribution : 58.5385 % ||T1||/||T2|| : 0.8416 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 | 86 | | 0.443400 | | 7 6 | 1 1 | 71 | | 0.443400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.552933 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.319477 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.319477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.128781 Printed all double excitations greater than 0.153021 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= 0.862154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850342 23.138985 2 0.862137 23.459946 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.471041686854790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0531 % Double Excitation Contribution : 43.9469 % ||T1||/||T2|| : 1.1294 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 | 86 | | 0.522378 | | 7 6 | 1 1 | 71 | | 0.522378 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.447532 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.289501 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.289501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.149737 Printed all double excitations greater than 0.132585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6243 % Double Excitation Contribution : 4.3757 % ||T1||/||T2|| : 4.6748 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 | 86 | | -0.678305 | | 7 6 | 1 1 | 71 | | 0.678305 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.044585 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.044585 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044585 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044585 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047525 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041837 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850492 23.143073 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850491 23.143024 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.482688351784248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7551 % Double Excitation Contribution : 43.2449 % ||T1||/||T2|| : 1.1456 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 | 86 | | 0.525612 | | 7 6 | 1 1 | 71 | | 0.525612 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.443207 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.287083 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.287083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.150672 Printed all double excitations greater than 0.131522 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.012415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8192070535 22.2917578793 2 0.8465031737 23.0345230934 3 0.8662744308 23.5725263682 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.513971816856071 @@ 4 2 -198.486675696657244 @@ 4 3 -198.466904439501178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0809 % Double Excitation Contribution (+/-): 0.6144 % / 73.3047 % ||T1||/||T2|| : 0.5940 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 | 86 | | 0.357202 | | 7 6 | 1 1 | 71 | | -0.357202 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.623871 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.376938 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.376938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.102139 Printed all double excitations greater than 0.171952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6074 % Double Excitation Contribution (+/-): 0.3725 % / 1.0201 % ||T1||/||T2|| : 8.4148 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 | 86 | | 0.679694 | | 7 6 | 1 1 | 71 | | 0.679694 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005701 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005263 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005262 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004938 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005701 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005262 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004938 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005263 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005502 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004846 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005477 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005477 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005502 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004846 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006520 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004816 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006520 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004816 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006067 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006207 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012642 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004749 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006690 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009110 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013202 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007487 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009507 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005359 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007019 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.021156 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009123 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006169 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018598 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008248 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008449 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018198 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007572 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007756 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013523 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016600 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007127 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007159 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007487 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009507 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005359 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007019 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.018198 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007756 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007572 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013523 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016600 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007127 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007159 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021156 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009123 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006169 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018598 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008248 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008449 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006067 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006207 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012642 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009110 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013202 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004749 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006690 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013539 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014615 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019819 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023557 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004958 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006794 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.012086 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008386 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008175 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006876 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012086 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008386 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008175 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006876 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008868 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006681 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006067 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007682 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006422 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006640 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007682 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006422 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013539 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014615 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019819 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023557 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004958 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006794 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006640 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008868 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006681 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006067 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005639 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.004720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2950 % Double Excitation Contribution (+/-): 0.4327 % / 3.2724 % ||T1||/||T2|| : 5.0981 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 | 86 | | -0.679405 | | 7 6 | 1 1 | 71 | | 0.679405 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.118129 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.056207 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.056207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038497 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= 0.866274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824132 22.425770 2 0.846301 23.029027 3 0.866664 23.583134 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= 0.866664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824119 22.425415 2 0.846302 23.029062 3 0.866665 23.583157 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.466513760779947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5548 % Double Excitation Contribution (+/-): 0.5886 % / 67.8567 % ||T1||/||T2|| : 0.6790 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 | 86 | | 0.392830 | | 7 6 | 1 1 | 71 | | -0.392830 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.597032 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.363878 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.363878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.112347 Printed all double excitations greater than 0.165463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6209 % Double Excitation Contribution (+/-): 0.3691 % / 1.0100 % ||T1||/||T2|| : 8.4563 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 | 86 | | 0.679774 | | 7 6 | 1 1 | 71 | | 0.679774 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005690 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005250 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005229 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004925 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005690 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005229 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004925 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005250 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005477 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004827 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005466 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005466 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005477 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004827 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006500 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004807 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006500 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004807 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006044 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006178 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012590 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004731 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006672 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009015 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013092 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007434 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009443 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005353 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007011 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020958 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009111 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006114 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018446 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008231 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008440 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018008 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007562 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007746 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013372 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016451 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007114 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007150 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007434 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009443 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005353 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007011 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.018008 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007746 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007562 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013372 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016451 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007114 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007150 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.020958 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009111 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006114 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018446 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008231 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008440 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006044 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006178 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012590 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009015 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013092 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004731 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006672 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013478 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014554 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019751 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023482 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004960 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006793 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.011989 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008364 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008166 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006840 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.011989 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008364 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008166 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006840 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008781 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006663 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006061 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007666 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006415 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006609 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007666 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006415 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013478 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014554 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019751 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023482 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004960 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006793 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006609 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008781 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006663 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006061 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005573 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.004697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7212 % Double Excitation Contribution (+/-): 0.4316 % / 3.8473 % ||T1||/||T2|| : 4.7298 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 | 86 | | -0.677213 | | 7 6 | 1 1 | 71 | | 0.677213 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.131530 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.065019 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.065019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041371 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= 0.846302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824766 22.443033 2 0.846279 23.028432 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.486899538183934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3759 % Double Excitation Contribution (+/-): 0.5847 % / 67.0394 % ||T1||/||T2|| : 0.6919 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 | 86 | | 0.397902 | | 7 6 | 1 1 | 71 | | -0.397902 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.592993 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.361837 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.361837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.113800 Printed all double excitations greater than 0.164468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution (+/-): 0.3687 % / 1.0088 % ||T1||/||T2|| : 8.4616 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 | 86 | | 0.679783 | | 7 6 | 1 1 | 71 | | 0.679783 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005688 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005248 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005223 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004923 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005688 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005223 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004923 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005248 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005474 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004826 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005463 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005463 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005474 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004826 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006496 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004805 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006496 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004805 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006041 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006174 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012583 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004728 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006669 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009006 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013080 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007427 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009435 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005351 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007008 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020937 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009109 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006109 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018429 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008227 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008438 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017989 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007558 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007744 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013356 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016434 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007111 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007149 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007427 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009435 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005351 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007008 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017989 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007744 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007558 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013356 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016434 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007111 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007149 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.020937 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009109 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006109 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018429 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008227 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008438 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006041 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006174 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012583 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009006 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013080 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004728 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006669 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013471 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014546 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019742 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023472 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004960 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006793 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.011978 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008359 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008165 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006834 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.011978 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008359 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008165 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006834 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008771 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006658 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006059 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007662 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006413 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006604 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007662 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006413 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013471 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014546 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019742 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023472 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004960 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006793 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006604 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008771 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006658 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006059 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005565 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.004695 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825440 22.461375 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825426 22.460981 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.507752978008568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2520 % Double Excitation Contribution (+/-): 0.5808 % / 66.1671 % ||T1||/||T2|| : 0.7058 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 | 86 | | 0.403234 | | 7 6 | 1 1 | 71 | | -0.403234 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.588660 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.359637 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.359637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.115329 Printed all double excitations greater than 0.163399 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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= 0.855734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7112072199 19.3529329127 2 0.7208461976 19.6152228403 3 0.8519011707 23.1814100646 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.621971650451172 @@ 5 2 -198.612332672676388 @@ 5 3 -198.481277699626730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3534 % Double Excitation Contribution : 4.6466 % ||T1||/||T2|| : 4.5300 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 | 169 | | 0.687467 | | 3 7 | 1 1 | 184 | | -0.687467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050200 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050200 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066631 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.048066 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066631 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1113 % Double Excitation Contribution : 4.8887 % ||T1||/||T2|| : 4.4108 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 | 169 | | 0.619210 | | 3 7 | 1 1 | 184 | | 0.619210 | | 5 1 | 1 3 | 57 | | 0.353464 | | 5 1 | 2 3 | 58 | | 0.225449 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050992 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050992 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059974 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045681 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045681 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1282 % Double Excitation Contribution : 4.8718 % ||T1||/||T2|| : 4.4189 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 | 169 | | -0.266107 | | 3 7 | 1 1 | 184 | | -0.266107 | | 5 1 | 1 3 | 57 | | 0.867997 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.086772 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044144 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= 0.851901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711199 19.352721 2 0.720838 19.614999 3 0.851900 23.181376 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 -198.481278965328045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3534 % Double Excitation Contribution : 4.6466 % ||T1||/||T2|| : 4.5300 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 | 169 | | 0.687467 | | 3 7 | 1 1 | 184 | | -0.687467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050200 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050200 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066631 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.048066 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066631 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1113 % Double Excitation Contribution : 4.8887 % ||T1||/||T2|| : 4.4108 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 | 169 | | 0.619224 | | 3 7 | 1 1 | 184 | | 0.619224 | | 5 1 | 1 3 | 57 | | 0.353418 | | 5 1 | 2 3 | 58 | | 0.225442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050992 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050992 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059976 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045682 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045682 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1282 % Double Excitation Contribution : 4.8718 % ||T1||/||T2|| : 4.4189 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 | 169 | | -0.266095 | | 3 7 | 1 1 | 184 | | -0.266095 | | 5 1 | 1 3 | 57 | | 0.868004 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.086772 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195067 Printed all double excitations greater than 0.044144 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= 0.720838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711049 19.348620 2 0.720679 19.610677 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= 0.720679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711048 19.348612 2 0.720679 19.610669 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.612500039148074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3955 % Double Excitation Contribution : 4.6045 % ||T1||/||T2|| : 4.5517 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 | 169 | | 0.687623 | | 3 7 | 1 1 | 184 | | -0.687623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050041 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050041 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066176 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.047754 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066176 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1561 % Double Excitation Contribution : 4.8439 % ||T1||/||T2|| : 4.4322 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 | 169 | | 0.619857 | | 3 7 | 1 1 | 184 | | 0.619857 | | 5 1 | 1 3 | 57 | | 0.352220 | | 5 1 | 2 3 | 58 | | 0.224875 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050823 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050823 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059558 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045272 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045272 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044018 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711038 19.348338 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.622140517665684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3981 % Double Excitation Contribution : 4.6019 % ||T1||/||T2|| : 4.5530 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 | 169 | | 0.687633 | | 3 7 | 1 1 | 184 | | -0.687633 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050031 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050031 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066143 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.047740 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066143 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042904 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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= 0.697482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6702740663 18.2390851443 2 0.6807838626 18.5250712493 3 0.6988429698 19.0164845547 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.662904804009827 @@ 5 2 -198.652395007713125 @@ 5 3 -198.634335900479556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.2582 % / 0.7654 % ||T1||/||T2|| : 9.8335 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 | 169 | | 0.409090 | | 3 7 | 1 1 | 184 | | 0.409090 | | 5 1 | 1 3 | 57 | | -0.636157 | | 5 1 | 2 3 | 58 | | -0.478600 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021037 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.4096 % / 0.7586 % ||T1||/||T2|| : 9.1977 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 | 169 | | 0.557042 | | 3 7 | 1 1 | 184 | | 0.557042 | | 5 1 | 1 3 | 57 | | 0.509809 | | 5 1 | 2 3 | 58 | | 0.295480 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021762 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5116 % Double Excitation Contribution (+/-): 0.4126 % / 1.0758 % ||T1||/||T2|| : 8.1355 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 | 169 | | -0.696913 | | 3 7 | 1 1 | 184 | | 0.696913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.025349 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.025349 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.025745 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.025745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 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= 0.698843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670275 18.239123 2 0.680787 18.525144 3 0.698848 19.016610 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.634331304943089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9765 % Double Excitation Contribution (+/-): 0.2581 % / 0.7653 % ||T1||/||T2|| : 9.8340 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 | 169 | | 0.408963 | | 3 7 | 1 1 | 184 | | 0.408963 | | 5 1 | 1 3 | 57 | | -0.636274 | | 5 1 | 2 3 | 58 | | -0.478668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021034 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8316 % Double Excitation Contribution (+/-): 0.4097 % / 0.7587 % ||T1||/||T2|| : 9.1973 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 | 169 | | 0.557128 | | 3 7 | 1 1 | 184 | | 0.557128 | | 5 1 | 1 3 | 57 | | 0.509675 | | 5 1 | 2 3 | 58 | | 0.295379 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021764 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5116 % Double Excitation Contribution (+/-): 0.4126 % / 1.0758 % ||T1||/||T2|| : 8.1355 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 | 169 | | -0.696913 | | 3 7 | 1 1 | 184 | | 0.696913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.025349 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.025349 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.025745 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.025745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 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= 0.680787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670275 18.239118 2 0.680776 18.524861 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.652402741778900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9762 % Double Excitation Contribution (+/-): 0.2584 % / 0.7654 % ||T1||/||T2|| : 9.8326 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 | 169 | | 0.410100 | | 3 7 | 1 1 | 184 | | 0.410100 | | 5 1 | 1 3 | 57 | | -0.635244 | | 5 1 | 2 3 | 58 | | -0.478055 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021057 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.4089 % / 0.7577 % ||T1||/||T2|| : 9.2043 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 | 169 | | 0.556379 | | 3 7 | 1 1 | 184 | | 0.556379 | | 5 1 | 1 3 | 57 | | 0.510853 | | 5 1 | 2 3 | 58 | | 0.296252 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021743 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021602 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670265 18.238825 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.662914354640805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9762 % Double Excitation Contribution (+/-): 0.2584 % / 0.7654 % ||T1||/||T2|| : 9.8326 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 | 169 | | 0.410100 | | 3 7 | 1 1 | 184 | | 0.410100 | | 5 1 | 1 3 | 57 | | -0.635244 | | 5 1 | 2 3 | 58 | | -0.478055 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021057 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020236 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.792119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6120512488 16.6547616885 2 0.7127496684 19.3949050719 3 0.7925749746 21.5670621501 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.721127621472021 @@ 6 2 -198.620429201935423 @@ 6 3 -198.540603895680675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0797 % Double Excitation Contribution : 4.9203 % ||T1||/||T2|| : 4.3959 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 | 112 | | 0.959644 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069418 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044896 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049788 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053264 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053525 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046702 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2512 % Double Excitation Contribution : 8.7488 % ||T1||/||T2|| : 3.2296 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 | 46 | | 0.823363 | | 5 2 | 2 1 | 47 | | 0.457918 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.116204 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077235 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.099177 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081428 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0683 % Double Excitation Contribution : 4.9317 % ||T1||/||T2|| : 4.3905 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 | 113 | | 0.948127 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066842 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.050756 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.068136 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.055575 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.052972 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.046126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 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= 0.792575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612052 16.654787 2 0.712749 19.394895 3 0.792576 21.567087 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.540602977161399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0797 % Double Excitation Contribution : 4.9203 % ||T1||/||T2|| : 4.3959 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 | 112 | | 0.959644 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069418 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044896 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049788 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053264 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053525 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046702 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2512 % Double Excitation Contribution : 8.7488 % ||T1||/||T2|| : 3.2296 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 | 46 | | 0.823363 | | 5 2 | 2 1 | 47 | | 0.457918 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.116204 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077235 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.099177 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081428 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0683 % Double Excitation Contribution : 4.9317 % ||T1||/||T2|| : 4.3905 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 | 113 | | 0.948127 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066842 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.050756 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.068136 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.055575 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.052972 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.046126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 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= 0.712749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611957 16.652209 2 0.712850 19.397624 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= 0.712850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611958 16.652214 2 0.712849 19.397622 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.620329374680892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1064 % Double Excitation Contribution : 4.8936 % ||T1||/||T2|| : 4.4085 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 | 112 | | 0.959785 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069284 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044775 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049580 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.052949 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053284 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046455 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2979 % Double Excitation Contribution : 8.7021 % ||T1||/||T2|| : 3.2391 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 | 46 | | 0.823654 | | 5 2 | 2 1 | 47 | | 0.457868 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.115913 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077074 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.098785 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081165 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191100 Printed all double excitations greater than 0.058999 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611850 16.649275 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611849 16.649270 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 -198.721329441175811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1386 % Double Excitation Contribution : 4.8614 % ||T1||/||T2|| : 4.4238 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 | 112 | | 0.959945 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069120 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044628 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049333 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.052568 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.052998 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046162 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044097 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.786406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5990399334 16.3007057857 2 0.6703793788 18.2419508419 3 0.7874675289 21.4280814820 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.734138936887859 @@ 6 2 -198.662799491556143 @@ 6 3 -198.545711341408861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4501 % / 1.1157 % ||T1||/||T2|| : 7.9288 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 | 112 | | 0.974627 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035166 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029138 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027265 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028929 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0343 % Double Excitation Contribution (+/-): 0.3154 % / 1.6503 % ||T1||/||T2|| : 7.0620 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 | 46 | | 0.826421 | | 5 2 | 2 1 | 47 | | 0.527736 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054066 | | 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028895 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039821 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036389 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3167 % Double Excitation Contribution (+/-): 0.4672 % / 1.2161 % ||T1||/||T2|| : 7.6424 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 | 113 | | 0.972094 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033650 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028726 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.032780 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.028459 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025949 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= 0.787468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599044 16.300819 2 0.670380 18.241978 3 0.787472 21.428193 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 -198.545707251208995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4501 % / 1.1157 % ||T1||/||T2|| : 7.9288 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 | 112 | | 0.974627 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035166 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029138 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027265 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028929 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0343 % Double Excitation Contribution (+/-): 0.3154 % / 1.6503 % ||T1||/||T2|| : 7.0620 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 | 46 | | 0.826421 | | 5 2 | 2 1 | 47 | | 0.527736 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054066 | | 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028895 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039821 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036389 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3167 % Double Excitation Contribution (+/-): 0.4672 % / 1.2162 % ||T1||/||T2|| : 7.6424 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 | 113 | | 0.972094 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033650 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028726 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.032780 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.028459 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025949 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= 0.670380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598875 16.296219 2 0.670507 18.245423 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= 0.670507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598876 16.296231 2 0.670507 18.245426 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.662671772686480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4468 % Double Excitation Contribution (+/-): 0.4464 % / 1.1067 % ||T1||/||T2|| : 7.9614 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 | 112 | | 0.974698 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035067 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029049 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027041 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028738 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0502 % Double Excitation Contribution (+/-): 0.3131 % / 1.6367 % ||T1||/||T2|| : 7.0913 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 | 46 | | 0.826619 | | 5 2 | 2 1 | 47 | | 0.527539 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053843 | | 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028791 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039559 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036067 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027927 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598782 16.293693 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.734396656424735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4541 % Double Excitation Contribution (+/-): 0.4443 % / 1.1016 % ||T1||/||T2|| : 7.9804 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 | 112 | | 0.974733 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035009 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028995 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.026914 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028628 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024867 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.792119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6120512488 16.6547616885 2 0.7127496684 19.3949050719 3 0.7925749746 21.5670621501 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.721127621471993 @@ 7 2 -198.620429201935423 @@ 7 3 -198.540603895680675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0797 % Double Excitation Contribution : 4.9203 % ||T1||/||T2|| : 4.3959 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 | 120 | | 0.959644 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069418 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044896 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049788 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046702 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053525 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053264 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2512 % Double Excitation Contribution : 8.7488 % ||T1||/||T2|| : 3.2296 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 | 54 | | 0.823363 | | 5 3 | 2 1 | 55 | | 0.457918 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.116204 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077235 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.099177 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081428 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0683 % Double Excitation Contribution : 4.9317 % ||T1||/||T2|| : 4.3905 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 | 121 | | 0.948127 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066842 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.050756 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.055575 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.068136 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.046126 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 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= 0.792575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612052 16.654787 2 0.712749 19.394895 3 0.792576 21.567087 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.540602977161399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0797 % Double Excitation Contribution : 4.9203 % ||T1||/||T2|| : 4.3959 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 | 120 | | 0.959644 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069418 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044896 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049788 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046702 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053525 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053264 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2512 % Double Excitation Contribution : 8.7488 % ||T1||/||T2|| : 3.2296 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 | 54 | | 0.823363 | | 5 3 | 2 1 | 55 | | 0.457918 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.116204 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077235 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.099177 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081428 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0683 % Double Excitation Contribution : 4.9317 % ||T1||/||T2|| : 4.3905 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 | 121 | | 0.948127 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066842 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.050756 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.055575 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.068136 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.046126 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 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= 0.712749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611957 16.652209 2 0.712850 19.397624 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= 0.712850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611958 16.652214 2 0.712849 19.397622 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.620329374680892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1064 % Double Excitation Contribution : 4.8936 % ||T1||/||T2|| : 4.4085 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 | 120 | | 0.959785 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069284 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044775 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049580 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046455 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053284 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.052949 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2979 % Double Excitation Contribution : 8.7021 % ||T1||/||T2|| : 3.2391 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 | 54 | | 0.823654 | | 5 3 | 2 1 | 55 | | 0.457868 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.115913 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077074 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.098785 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081165 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191100 Printed all double excitations greater than 0.058999 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611850 16.649275 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611849 16.649270 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 -198.721329441175811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1386 % Double Excitation Contribution : 4.8614 % ||T1||/||T2|| : 4.4238 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 | 120 | | 0.959945 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069120 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044628 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049333 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046162 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.052998 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.052568 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044097 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.786406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5990399334 16.3007057857 2 0.6703793788 18.2419508419 3 0.7874675289 21.4280814820 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.734138936887859 @@ 7 2 -198.662799491556115 @@ 7 3 -198.545711341408861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4501 % / 1.1157 % ||T1||/||T2|| : 7.9288 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 | 120 | | 0.974627 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035166 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029138 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028929 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027265 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0343 % Double Excitation Contribution (+/-): 0.3154 % / 1.6503 % ||T1||/||T2|| : 7.0620 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 | 54 | | 0.826421 | | 5 3 | 2 1 | 55 | | 0.527736 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054066 | | 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028895 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039821 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029387 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3167 % Double Excitation Contribution (+/-): 0.4672 % / 1.2161 % ||T1||/||T2|| : 7.6424 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 | 121 | | 0.972094 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033650 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028726 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.028459 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.032780 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025949 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= 0.787468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599044 16.300819 2 0.670380 18.241978 3 0.787472 21.428193 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 -198.545707251208995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4342 % Double Excitation Contribution (+/-): 0.4501 % / 1.1157 % ||T1||/||T2|| : 7.9288 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 | 120 | | 0.974627 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035166 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029138 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028929 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027265 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0343 % Double Excitation Contribution (+/-): 0.3154 % / 1.6503 % ||T1||/||T2|| : 7.0620 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 | 54 | | 0.826421 | | 5 3 | 2 1 | 55 | | 0.527736 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054066 | | 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028895 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039821 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029387 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3167 % Double Excitation Contribution (+/-): 0.4672 % / 1.2162 % ||T1||/||T2|| : 7.6424 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 | 121 | | 0.972094 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033650 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028726 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.028459 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.032780 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025949 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= 0.670380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598875 16.296219 2 0.670507 18.245423 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= 0.670507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598876 16.296231 2 0.670507 18.245426 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.662671772686480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4468 % Double Excitation Contribution (+/-): 0.4464 % / 1.1067 % ||T1||/||T2|| : 7.9614 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 | 120 | | 0.974698 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035067 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029049 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028738 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027041 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0502 % Double Excitation Contribution (+/-): 0.3131 % / 1.6367 % ||T1||/||T2|| : 7.0913 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 | 54 | | 0.826619 | | 5 3 | 2 1 | 55 | | 0.527539 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053843 | | 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028791 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039559 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029093 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027927 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598782 16.293693 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.734396656424735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4541 % Double Excitation Contribution (+/-): 0.4443 % / 1.1016 % ||T1||/||T2|| : 7.9804 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 | 120 | | 0.974733 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035009 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028995 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028628 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.026914 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024867 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.170588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7116682678 19.3654786645 2 0.7145123548 19.4428702104 3 1.0365676068 28.2064394079 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.621510602540411 @@ 8 2 -198.618666515475724 @@ 8 3 -198.296611263531787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2383 % Double Excitation Contribution : 4.7617 % ||T1||/||T2|| : 4.4722 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 | 86 | | 0.687040 | | 3 6 | 1 1 | 71 | | 0.687040 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050623 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050623 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.045947 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3617 % Double Excitation Contribution : 4.6383 % ||T1||/||T2|| : 4.5343 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 | 86 | | 0.687304 | | 3 6 | 1 1 | 71 | | -0.687304 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050558 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050558 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045425 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0596 % Double Excitation Contribution : 99.9404 % ||T1||/||T2|| : 0.0244 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 | 86 | | 0.014983 | | 3 6 | 1 1 | 71 | | 0.014983 | | 6 3 | 1 1 | 40 | | 0.005189 | | 7 2 | 1 1 | 25 | | 0.005191 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.521121 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.420185 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.521113 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.420180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.004882 Printed all double excitations greater than 0.199940 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= 1.036568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711454 19.359644 2 0.714292 19.436863 3 1.042096 28.356861 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= 1.042096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711462 19.359863 2 0.714299 19.437063 3 1.041876 28.350890 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= 1.041876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711461 19.359849 2 0.714298 19.437048 3 1.041885 28.351127 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 -198.291294089682083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2885 % Double Excitation Contribution : 4.7115 % ||T1||/||T2|| : 4.4972 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 | 86 | | 0.687226 | | 3 6 | 1 1 | 71 | | 0.687226 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050444 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050444 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.045519 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4114 % Double Excitation Contribution : 4.5886 % ||T1||/||T2|| : 4.5600 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 | 86 | | 0.687487 | | 3 6 | 1 1 | 71 | | -0.687487 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050382 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050382 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044993 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195358 Printed all double excitations greater than 0.042842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0598 % Double Excitation Contribution : 99.9402 % ||T1||/||T2|| : 0.0245 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 | 86 | | 0.014866 | | 2 7 | 3 1 | 88 | | -0.004899 | | 3 6 | 1 1 | 71 | | 0.014866 | | 3 6 | 3 1 | 73 | | -0.004899 | | 6 3 | 1 1 | 40 | | 0.005586 | | 7 2 | 1 1 | 25 | | 0.005587 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.519086 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.421858 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.519083 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.421856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.004893 Printed all double excitations greater than 0.199940 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= 0.714298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711041 19.348415 2 0.713860 19.425131 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= 0.713860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711040 19.348393 2 0.713860 19.425107 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 -198.619319289986919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3974 % Double Excitation Contribution : 4.6026 % ||T1||/||T2|| : 4.5527 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 | 86 | | 0.687629 | | 3 6 | 1 1 | 71 | | 0.687629 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050032 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050032 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.044599 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5192 % Double Excitation Contribution : 4.4808 % ||T1||/||T2|| : 4.6171 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 | 86 | | 0.687884 | | 3 6 | 1 1 | 71 | | -0.687884 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.049980 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.049980 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044071 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711035 19.348250 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.622143730867208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3974 % Double Excitation Contribution : 4.6026 % ||T1||/||T2|| : 4.5527 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 | 86 | | 0.687629 | | 3 6 | 1 1 | 71 | | 0.687629 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050032 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050032 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.044599 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042907 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.161372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6995541863 19.0358377387 2 0.7150292903 19.4569367390 3 1.0243988171 27.8753097968 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.633624684034004 @@ 8 2 -198.618149580045156 @@ 8 3 -198.308780053200820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4584 % Double Excitation Contribution (+/-): 0.4269 % / 1.1147 % ||T1||/||T2|| : 7.9917 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 | 86 | | 0.696710 | | 3 6 | 1 1 | 71 | | 0.696710 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025647 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3462 % Double Excitation Contribution (+/-): 0.4681 % / 1.1857 % ||T1||/||T2|| : 7.7116 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 | 86 | | 0.697920 | | 3 6 | 1 1 | 71 | | -0.697922 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025792 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2376 % Double Excitation Contribution (+/-): 0.1847 % / 99.5776 % ||T1||/||T2|| : 0.0488 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 | 86 | | 0.025487 | | 2 7 | 2 1 | 87 | | 0.012505 | | 3 6 | 1 1 | 71 | | 0.025497 | | 3 6 | 2 1 | 72 | | 0.012506 | | 6 3 | 1 1 | 40 | | -0.018144 | | 7 2 | 1 1 | 25 | | -0.018130 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.521923 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.408883 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.521776 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.408765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.009750 Printed all double excitations greater than 0.199762 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= 1.024399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699311 19.029212 2 0.714808 19.450907 3 0.980014 26.667532 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.980014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699237 19.027213 2 0.714738 19.449010 3 0.981948 26.720164 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699245 19.027425 2 0.714746 19.449232 3 0.981865 26.717899 Converged root to diff. 0.000083 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.351314112568275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4811 % Double Excitation Contribution (+/-): 0.4208 % / 1.0981 % ||T1||/||T2|| : 8.0521 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 | 86 | | 0.696797 | | 3 6 | 1 1 | 71 | | 0.696798 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025524 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3722 % Double Excitation Contribution (+/-): 0.4602 % / 1.1675 % ||T1||/||T2|| : 7.7739 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 | 86 | | 0.698023 | | 3 6 | 1 1 | 71 | | -0.698020 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025663 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0438 % Double Excitation Contribution (+/-): 31.0998 % / 68.8563 % ||T1||/||T2|| : 0.0209 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 | 86 | | 0.009742 | | 2 7 | 2 1 | 87 | | -0.006527 | | 2 7 | 7 1 | 92 | | -0.004519 | | 3 6 | 1 1 | 71 | | -0.009742 | | 3 6 | 2 1 | 72 | | 0.006527 | | 3 6 | 7 1 | 77 | | 0.004519 | | 6 3 | 1 1 | 40 | | 0.004921 | | 7 2 | 1 1 | 25 | | -0.004922 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.414921 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.431272 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.336665 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.358213 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.431272 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.358214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.004186 Printed all double excitations greater than 0.199956 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= 0.714746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698866 19.017120 2 0.714400 19.439811 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= 0.714400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698865 19.017088 2 0.714399 19.439778 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.618780155195907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5099 % Double Excitation Contribution (+/-): 0.4131 % / 1.0771 % ||T1||/||T2|| : 8.1307 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 | 86 | | 0.696905 | | 3 6 | 1 1 | 71 | | 0.696905 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025359 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.4504 % / 1.1445 % ||T1||/||T2|| : 7.8549 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 | 86 | | 0.698145 | | 3 6 | 1 1 | 71 | | -0.698145 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025490 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025258 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698846 19.016580 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 -198.634332387732627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5113 % Double Excitation Contribution (+/-): 0.4127 % / 1.0761 % ||T1||/||T2|| : 8.1346 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 | 86 | | 0.696912 | | 3 6 | 1 1 | 71 | | 0.696912 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025351 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024403 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6983060585 Total MP2 energy: -199.3137017992 Total CC2 energy: -199.3175426776 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8535518 | 23.22632 | 187332.955 | 96.58 | | ^1Ag | 2 | 0.9032078 | 24.57753 | 198231.201 | 95.63 | | ^1Ag | 3 | 0.9662066 | 26.29182 | 212057.837 | 96.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8121043 | 22.09848 | 178236.298 | 98.97 | | ^3Ag | 2 | 0.8386732 | 22.82146 | 184067.479 | 98.76 | | ^3Ag | 3 | 0.9341452 | 25.41938 | 205021.180 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4224583 | 11.49568 | 92718.880 | 97.15 | | ^1B3u | 2 | 0.7075968 | 19.25469 | 155299.541 | 95.96 | | ^1B3u | 3 | 0.9169268 | 24.95085 | 201242.166 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3664832 | 9.97251 | 80433.754 | 99.09 | | ^3B3u | 2 | 0.6901675 | 18.78041 | 151474.253 | 98.58 | | ^3B3u | 3 | 0.8959787 | 24.38082 | 196644.601 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4224583 | 11.49568 | 92718.880 | 97.15 | | ^1B2u | 2 | 0.7075968 | 19.25469 | 155299.541 | 95.96 | | ^1B2u | 3 | 0.9169268 | 24.95085 | 201242.166 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3664832 | 9.97251 | 80433.754 | 99.09 | | ^3B2u | 2 | 0.6901675 | 18.78041 | 151474.253 | 98.58 | | ^3B2u | 3 | 0.8959787 | 24.38082 | 196644.601 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8535519 | 23.22633 | 187332.983 | 96.17 | | ^1B1g | 2 | 0.8535857 | 23.22725 | 187340.405 | 96.36 | | ^1B1g | 3 | 1.0089357 | 27.45454 | 221435.787 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8386733 | 22.82146 | 184067.505 | 98.76 | | ^3B1g | 2 | 0.8541082 | 23.24147 | 187455.088 | 98.63 | | ^3B1g | 3 | 1.0016743 | 27.25695 | 219842.102 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7030051 | 19.12974 | 154291.779 | 96.25 | | ^1B1u | 2 | 0.7085985 | 19.28195 | 155519.392 | 95.99 | | ^1B1u | 3 | 0.8516574 | 23.17478 | 186917.195 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6691026 | 18.20721 | 146851.038 | 98.89 | | ^3B1u | 2 | 0.6827961 | 18.57983 | 149856.419 | 99.29 | | ^3B1u | 3 | 0.6912532 | 18.80996 | 151712.537 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6041773 | 16.44050 | 132601.591 | 96.11 | | ^1B2g | 2 | 0.7240926 | 19.70356 | 158919.961 | 95.90 | | ^1B2g | 3 | 0.7837913 | 21.32805 | 172022.302 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5914828 | 16.09507 | 129815.479 | 98.67 | | ^3B2g | 2 | 0.6770921 | 18.42461 | 148604.532 | 98.83 | | ^3B2g | 3 | 0.7796055 | 21.21415 | 171103.631 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6041773 | 16.44050 | 132601.591 | 96.11 | | ^1B3g | 2 | 0.7240926 | 19.70356 | 158919.961 | 95.90 | | ^1B3g | 3 | 0.7837913 | 21.32805 | 172022.302 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5914828 | 16.09507 | 129815.479 | 98.67 | | ^3B3g | 2 | 0.6770921 | 18.42461 | 148604.532 | 98.83 | | ^3B3g | 3 | 0.7796055 | 21.21415 | 171103.631 | 98.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7030052 | 19.12974 | 154291.803 | 96.26 | | ^1Au | 2 | 0.7056957 | 19.20296 | 154882.312 | 96.38 | | ^1Au | 3 | 1.1599270 | 31.56322 | 254574.539 | 94.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6912539 | 18.80997 | 151712.689 | 98.71 | | ^3Au | 2 | 0.7063108 | 19.21969 | 155017.302 | 98.62 | | ^3Au | 3 | 1.1528959 | 31.37189 | 253031.396 | 98.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4639909209 2 ^1Ag -198.4143348581 3 ^1Ag -198.3513360682 1 ^3Ag -198.5054383429 2 ^3Ag -198.4788695262 3 ^3Ag -198.3833974396 1 ^1B3u -198.8950843733 2 ^1B3u -198.6099458979 3 ^1B3u -198.4006158958 1 ^3B3u -198.9510595238 2 ^3B3u -198.6273751926 3 ^3B3u -198.4215639427 1 ^1B2u -198.8950843733 2 ^1B2u -198.6099458979 3 ^1B2u -198.4006158958 1 ^3B2u -198.9510595238 2 ^3B2u -198.6273751926 3 ^3B2u -198.4215639427 1 ^1B1g -198.4639907943 2 ^1B1g -198.4639569780 3 ^1B1g -198.3086069839 1 ^3B1g -198.4788694061 2 ^3B1g -198.4634344454 3 ^3B1g -198.3158683492 1 ^1B1u -198.6145375983 2 ^1B1u -198.6089441811 3 ^1B1u -198.4658852651 1 ^3B1u -198.6484401099 2 ^3B1u -198.6347465850 3 ^3B1u -198.6262894926 1 ^1B2g -198.7133653671 2 ^1B2g -198.5934500485 3 ^1B2g -198.5337513896 1 ^3B2g -198.7260598278 2 ^3B2g -198.6404506028 3 ^3B2g -198.5379371647 1 ^1B3g -198.7133653671 2 ^1B3g -198.5934500485 3 ^1B3g -198.5337513896 1 ^3B3g -198.7260598278 2 ^3B3g -198.6404506028 3 ^3B3g -198.5379371647 1 ^1Au -198.6145374914 2 ^1Au -198.6118469309 3 ^1Au -198.1576157201 1 ^3Au -198.6262887966 2 ^3Au -198.6112318728 3 ^3Au -198.1646467956 Total SCF energy: -198.6983060585 Total RSTAR energy: -199.3175426776 Total CCSD energy: -199.3172873469 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8597864 | 23.39598 | 188701.294 | 96.37 | | ^1Ag | 2 | 0.9155420 | 24.91316 | 200938.237 | 95.16 | | ^1Ag | 3 | 0.9709619 | 26.42122 | 213101.501 | 96.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8157220 | 22.19692 | 179030.281 | 99.09 | | ^3Ag | 2 | 0.8447980 | 22.98812 | 185411.724 | 98.92 | | ^3Ag | 3 | 0.9368269 | 25.49236 | 205609.734 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4233770 | 11.52067 | 92920.500 | 96.80 | | ^1B3u | 2 | 0.7158221 | 19.47851 | 157104.796 | 95.99 | | ^1B3u | 3 | 0.9262327 | 25.20407 | 203284.568 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3649562 | 9.93096 | 80098.622 | 99.03 | | ^3B3u | 2 | 0.6973249 | 18.97518 | 153045.121 | 98.71 | | ^3B3u | 3 | 0.9033948 | 24.58262 | 198272.249 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4233770 | 11.52067 | 92920.500 | 96.80 | | ^1B2u | 2 | 0.7158221 | 19.47851 | 157104.796 | 95.99 | | ^1B2u | 3 | 0.9262327 | 25.20407 | 203284.568 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3649562 | 9.93096 | 80098.622 | 99.03 | | ^3B2u | 2 | 0.6973249 | 18.97518 | 153045.121 | 98.71 | | ^3B2u | 3 | 0.9033948 | 24.58262 | 198272.249 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8597866 | 23.39598 | 188701.348 | 95.90 | | ^1B1g | 2 | 0.8610420 | 23.43014 | 188976.869 | 96.57 | | ^1B1g | 3 | 1.0176713 | 27.69225 | 223353.037 | 91.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8447942 | 22.98802 | 185410.902 | 98.92 | | ^3B1g | 2 | 0.8600529 | 23.40323 | 188759.801 | 98.65 | | ^3B1g | 3 | 1.0124148 | 27.54921 | 222199.366 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7100669 | 19.32190 | 155841.660 | 96.39 | | ^1B1u | 2 | 0.7191817 | 19.56993 | 157842.141 | 96.22 | | ^1B1u | 3 | 0.8557336 | 23.28569 | 187811.805 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6689841 | 18.20398 | 146825.035 | 99.13 | | ^3B1u | 2 | 0.6797751 | 18.49762 | 149193.397 | 99.09 | | ^3B1u | 3 | 0.6974816 | 18.97944 | 153079.507 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6118013 | 16.64796 | 134274.864 | 96.20 | | ^1B2g | 2 | 0.7177550 | 19.53111 | 157529.002 | 93.87 | | ^1B2g | 3 | 0.7921193 | 21.55466 | 173850.093 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5979067 | 16.26987 | 131225.348 | 98.80 | | ^3B2g | 2 | 0.6735537 | 18.32833 | 147827.958 | 98.59 | | ^3B2g | 3 | 0.7864057 | 21.39919 | 172596.101 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6118013 | 16.64796 | 134274.864 | 96.20 | | ^1B3g | 2 | 0.7177550 | 19.53111 | 157529.002 | 93.87 | | ^1B3g | 3 | 0.7921193 | 21.55466 | 173850.093 | 96.28 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5979067 | 16.26987 | 131225.348 | 98.80 | | ^3B3g | 2 | 0.6735537 | 18.32833 | 147827.958 | 98.59 | | ^3B3g | 3 | 0.7864057 | 21.39919 | 172596.101 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7100667 | 19.32190 | 155841.634 | 96.39 | | ^1Au | 2 | 0.7128808 | 19.39847 | 156459.260 | 96.52 | | ^1Au | 3 | 1.1705876 | 31.85331 | 256914.270 | 94.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6974783 | 18.97935 | 153078.799 | 98.85 | | ^3Au | 2 | 0.7133043 | 19.41000 | 156552.201 | 98.78 | | ^3Au | 3 | 1.1613719 | 31.60254 | 254891.660 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4575009789 2 ^1Ag -198.4017453677 3 ^1Ag -198.3463254567 1 ^3Ag -198.5015653608 2 ^3Ag -198.4724893647 3 ^3Ag -198.3804604576 1 ^1B3u -198.8939103910 2 ^1B3u -198.6014652193 3 ^1B3u -198.3910546957 1 ^3B3u -198.9523311681 2 ^3B3u -198.6199624619 3 ^3B3u -198.4138924990 1 ^1B2u -198.8939103910 2 ^1B2u -198.6014652193 3 ^1B2u -198.3910546957 1 ^3B2u -198.9523311681 2 ^3B2u -198.6199624619 3 ^3B2u -198.4138924990 1 ^1B1g -198.4575007351 2 ^1B1g -198.4562453680 3 ^1B1g -198.2996160214 1 ^3B1g -198.4724931087 2 ^3B1g -198.4572344054 3 ^3B1g -198.3048725310 1 ^1B1u -198.6072204920 2 ^1B1u -198.5981056268 3 ^1B1u -198.4615537931 1 ^3B1u -198.6483032582 2 ^3B1u -198.6375122058 3 ^3B1u -198.6198057846 1 ^1B2g -198.7054860455 2 ^1B2g -198.5995323960 3 ^1B2g -198.5251680342 1 ^3B2g -198.7193806641 2 ^3B2g -198.6437336022 3 ^3B2g -198.5308816390 1 ^1B3g -198.7054860455 2 ^1B3g -198.5995323960 3 ^1B3g -198.5251680342 1 ^3B3g -198.7193806641 2 ^3B3g -198.6437336022 3 ^3B3g -198.5308816390 1 ^1Au -198.6072206101 2 ^1Au -198.6044065003 3 ^1Au -198.1466997907 1 ^3Au -198.6198090119 2 ^3Au -198.6039830288 3 ^3Au -198.1559154788 Total SCF energy: -198.6983060585 Total RSTAR energy: -199.3172873469 Total CC3 energy: -199.3331788703 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8504919 | 23.14306 | 186661.400 | 64.11 | | ^1Ag | 2 | 0.8766629 | 23.85521 | 192405.268 | 49.94 | | ^1Ag | 3 | 0.8798915 | 23.94307 | 193113.859 | 22.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8180531 | 22.26036 | 179541.909 | 98.86 | | ^3Ag | 2 | 0.8462764 | 23.02835 | 185736.194 | 98.62 | | ^3Ag | 3 | 0.9359813 | 25.46935 | 205424.149 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4229013 | 11.50773 | 92816.113 | 96.21 | | ^1B3u | 2 | 0.7146768 | 19.44735 | 156853.434 | 94.67 | | ^1B3u | 3 | 0.9229201 | 25.11393 | 202557.551 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3648776 | 9.92883 | 80081.382 | 98.85 | | ^3B3u | 2 | 0.6967323 | 18.95905 | 152915.057 | 98.25 | | ^3B3u | 3 | 0.9007461 | 24.51055 | 197690.910 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4229013 | 11.50773 | 92816.113 | 96.21 | | ^1B2u | 2 | 0.7146768 | 19.44735 | 156853.434 | 94.67 | | ^1B2u | 3 | 0.9229201 | 25.11393 | 202557.551 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3648776 | 9.92883 | 80081.382 | 98.85 | | ^3B2u | 2 | 0.6967323 | 18.95905 | 152915.057 | 98.25 | | ^3B2u | 3 | 0.9007461 | 24.51055 | 197690.910 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8504905 | 23.14302 | 186661.091 | 56.76 | | ^1B1g | 2 | 0.8621372 | 23.45995 | 189217.239 | 95.62 | | ^1B1g | 3 | 0.8766632 | 23.85522 | 192405.331 | 41.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8254259 | 22.46098 | 181160.042 | 33.25 | | ^3B1g | 2 | 0.8462793 | 23.02843 | 185736.843 | 98.62 | | ^3B1g | 3 | 0.8666651 | 23.58316 | 190211.004 | 95.72 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7110384 | 19.34834 | 156054.879 | 95.40 | | ^1B1u | 2 | 0.7206788 | 19.61067 | 158170.719 | 95.16 | | ^1B1u | 3 | 0.8518999 | 23.18138 | 186970.416 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6702645 | 18.23883 | 147106.056 | 98.98 | | ^3B1u | 2 | 0.6807761 | 18.52486 | 149413.088 | 98.83 | | ^3B1u | 3 | 0.6988476 | 19.01661 | 153379.310 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6118494 | 16.64927 | 134285.427 | 95.14 | | ^1B2g | 2 | 0.7128495 | 19.39762 | 156452.379 | 91.30 | | ^1B2g | 3 | 0.7925759 | 21.56709 | 173950.300 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5987822 | 16.29369 | 131417.504 | 98.45 | | ^3B2g | 2 | 0.6705071 | 18.24543 | 147159.297 | 98.05 | | ^3B2g | 3 | 0.7874716 | 21.42819 | 172830.042 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6118494 | 16.64927 | 134285.427 | 95.14 | | ^1B3g | 2 | 0.7128495 | 19.39762 | 156452.379 | 91.30 | | ^1B3g | 3 | 0.7925759 | 21.56709 | 173950.300 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5987822 | 16.29369 | 131417.504 | 98.45 | | ^3B3g | 2 | 0.6705071 | 18.24543 | 147159.297 | 98.05 | | ^3B3g | 3 | 0.7874716 | 21.42819 | 172830.042 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7110351 | 19.34825 | 156054.174 | 95.40 | | ^1Au | 2 | 0.7138596 | 19.42511 | 156674.067 | 95.52 | | ^1Au | 3 | 1.0418848 | 28.35113 | 228667.276 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6988465 | 19.01658 | 153379.073 | 98.51 | | ^3Au | 2 | 0.7143987 | 19.43978 | 156792.393 | 98.41 | | ^3Au | 3 | 0.9818648 | 26.71790 | 215494.404 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4826869439 2 ^1Ag -198.4565159546 3 ^1Ag -198.4532873777 1 ^3Ag -198.5151257336 2 ^3Ag -198.4869024937 3 ^3Ag -198.3971975687 1 ^1B3u -198.9102775408 2 ^1B3u -198.6185020313 3 ^1B3u -198.4102587530 1 ^3B3u -198.9683012442 2 ^3B3u -198.6364465993 3 ^3B3u -198.4324327993 1 ^1B2u -198.9102775408 2 ^1B2u -198.6185020313 3 ^1B2u -198.4102587530 1 ^3B2u -198.9683012442 2 ^3B2u -198.6364465993 3 ^3B2u -198.4324327993 1 ^1B1g -198.4826883518 2 ^1B1g -198.4710416869 3 ^1B1g -198.4565156707 1 ^3B1g -198.5077529780 2 ^3B1g -198.4868995382 3 ^3B1g -198.4665137608 1 ^1B1u -198.6221405177 2 ^1B1u -198.6125000391 3 ^1B1u -198.4812789653 1 ^3B1u -198.6629143546 2 ^3B1u -198.6524027418 3 ^3B1u -198.6343313049 1 ^1B2g -198.7213294412 2 ^1B2g -198.6203293747 3 ^1B2g -198.5406029772 1 ^3B2g -198.7343966564 2 ^3B2g -198.6626717727 3 ^3B2g -198.5457072512 1 ^1B3g -198.7213294412 2 ^1B3g -198.6203293747 3 ^1B3g -198.5406029772 1 ^3B3g -198.7343966564 2 ^3B3g -198.6626717727 3 ^3B3g -198.5457072512 1 ^1Au -198.6221437309 2 ^1Au -198.6193192900 3 ^1Au -198.2912940897 1 ^3Au -198.6343323877 2 ^3Au -198.6187801552 3 ^3Au -198.3513141126 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 148738.598 37258.766 Date and time (Linux) : Thu Jan 23 06:22:32 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 19 minutes 2 seconds Total wall time used in DALTON: 10 hours 21 minutes 0 seconds Date and time (Linux) : Thu Jan 23 06:22:32 2020 Host name : nazare013.cluster