************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 09:18:56 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.40000000 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 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 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 2.41 seconds Total CPU time used in HERMIT: 2.60 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 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 09:18:57 2020 Host name : nazare034.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.649921318 2.03D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002006 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.750990716 4.00D-01 -1.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000614 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.756127294 7.85D-02 -5.14D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001988 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.756630891 2.92D-02 -5.04D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001334 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.756673474 6.39D-03 -4.26D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001559 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.756675472 7.85D-04 -2.00D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001508 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.756675513 7.57D-05 -4.13D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001511 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.756675513 7.75D-06 -3.43D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001511 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.756675513 8.32D-07 -5.85D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.756675513401 8.32D-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 -26.43356680 -1.73337435 -0.72574347 0.45377268 0.66317637 1.44802448 1.88972610 1.99450124 2.23530662 3.95591832 4.16449620 5.07808617 5.20304920 5.29316830 6.33635170 11.19788088 11.63554008 11.69727455 11.91608751 14.23083077 14.76235753 14.89048294 14.98605903 2 B3u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733 4.43374729 5.11632188 5.36156801 11.47954168 11.84968549 14.28149575 14.83548418 15.12986102 15.17935489 31.27034136 33.78897836 3 B2u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733 4.43374729 5.11632188 5.36156801 11.47954168 11.84968549 14.28149575 14.83548418 15.12986102 15.17935489 31.27034136 33.78897836 4 B1g 1.44802448 4.16449620 5.20304920 11.69727455 11.91608751 14.89048294 14.98605903 31.19657082 5 B1u -26.43335617 -1.51430405 0.03871895 0.52672862 0.89280678 1.70884190 2.01980217 2.32868449 3.29969363 4.82590473 5.10470673 5.36578392 5.40968387 5.90094213 7.34098325 11.24762849 11.92000135 12.04120562 12.66014986 14.54479488 14.90614914 15.34896335 6 B2g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995 5.16486523 5.26119462 6.05920574 11.90932763 12.44937022 14.37033502 14.87678027 15.19023101 16.09210556 31.51274757 34.15691067 7 B3g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995 5.16486523 5.26119462 6.05920574 11.90932763 12.44937022 14.37033502 14.87678027 15.19023101 16.09210556 31.51274757 34.15691067 8 Au 1.70884190 4.82590473 5.36578392 11.92000135 12.04120562 14.90614914 15.37344873 31.36021995 E(LUMO) : 0.03871895 au (symmetry 5) - E(HOMO) : -0.67867635 au (symmetry 6) ------------------------------------------ gap : 0.71739530 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.583 0.316 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.756675513401 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.685246941972 @ Final gradient norm: 0.000000832258 Date and time (Linux) : Thu Jan 23 09:18:57 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0054 0.0024 0.0867 -0.0201 -0.0000 0.1084 2 F :s 0.0041 0.6558 0.1488 0.0528 -0.0340 -0.0000 0.7660 3 F :s -0.0001 0.0019 -0.0033 -0.8670 0.2363 0.0000 -1.0202 4 F :s -0.0014 0.0049 -0.0049 0.0445 0.0138 -0.0000 1.3792 5 F :s -0.0017 -0.0264 0.0880 3.1115 -0.5366 -0.0000 1.2707 6 F :pz -0.0043 -0.0702 0.6335 -0.0787 -0.2607 0.0000 -0.0733 7 F :pz 0.0021 -0.0017 -0.0096 0.1063 0.6186 0.0000 0.4741 8 F :pz 0.0027 0.0008 0.0266 -0.5354 -2.7759 -0.0000 -2.1648 9 F :pz 0.0010 0.0102 -0.0060 0.3051 1.3299 -0.0000 0.5820 10 F :dxx -0.0006 0.0014 0.0008 -0.0317 0.0067 -0.0035 -0.0321 11 F :dyy -0.0006 0.0014 0.0008 -0.0317 0.0067 0.0035 -0.0321 12 F :dzz -0.0001 0.0016 -0.0018 -0.0315 0.0081 0.0000 -0.0367 13 F :dxx 0.0013 -0.0019 0.0003 -0.0586 0.0137 -0.0276 -0.0505 14 F :dyy 0.0013 -0.0019 0.0003 -0.0586 0.0137 0.0276 -0.0505 15 F :dzz -0.0008 0.0008 -0.0031 -0.0634 0.0258 -0.0000 -0.1222 16 F :dxx 0.0001 0.0008 -0.0025 -0.5703 0.1532 -0.3543 -0.3547 17 F :dyy 0.0001 0.0008 -0.0025 -0.5703 0.1532 0.3543 -0.3547 18 F :dzz 0.0001 0.0068 -0.0214 -0.5769 0.1770 0.0000 -0.8668 19 F :fxxz -0.0001 -0.0001 0.0001 0.0032 0.0122 -0.0010 0.0074 20 F :fyyz -0.0001 -0.0001 0.0001 0.0032 0.0122 0.0010 0.0074 21 F :fzzz -0.0001 -0.0002 0.0008 0.0033 0.0113 0.0000 0.0118 22 F :fxxz -0.0001 0.0001 -0.0027 0.0576 0.2825 0.0098 0.2396 23 F :fyyz -0.0001 0.0001 -0.0027 0.0576 0.2825 -0.0098 0.2396 24 F :fzzz -0.0002 -0.0021 0.0011 0.0553 0.2889 0.0000 0.2108 25 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 0.0076 -0.0154 26 F :g500 -0.0003 0.0005 0.0002 -0.0214 0.0060 0.0000 -0.0308 27 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 0.0069 -0.0207 28 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 -0.0076 -0.0154 29 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 -0.0069 -0.0207 Orbital 8 9 10 11 12 13 1 F :s -0.2070 0.0015 0.0819 -0.0000 -0.3682 -0.0000 2 F :s -1.1626 0.0823 0.0702 -0.0000 -0.7985 -0.0000 3 F :s 2.0855 -0.1117 -1.4002 0.0000 4.9582 0.0000 4 F :s -2.0795 0.1878 2.3739 -0.0000 -8.0194 -0.0000 5 F :s -3.3935 -0.0403 0.6545 -0.0000 -2.5947 0.0000 6 F :pz -0.0834 -0.7429 0.3935 0.0000 0.2952 0.0000 7 F :pz 0.2482 -1.7456 -0.5719 -0.0000 -0.5805 -0.0000 8 F :pz -0.9501 7.1192 2.5558 -0.0000 3.1952 -0.0000 9 F :pz 0.3908 -0.7982 -0.3169 0.0000 -0.3415 -0.0000 10 F :dxx 0.0701 -0.0009 -0.0564 -0.0036 0.1530 0.0739 11 F :dyy 0.0701 -0.0009 -0.0564 0.0036 0.1530 -0.0739 12 F :dzz 0.0642 0.0031 0.0050 0.0000 0.1585 0.0000 13 F :dxx 0.1650 -0.0031 -0.0742 -0.0053 0.3701 0.0217 14 F :dyy 0.1650 -0.0031 -0.0742 0.0053 0.3701 -0.0217 15 F :dzz 0.1219 -0.0277 -0.1941 0.0000 0.3678 -0.0000 16 F :dxx 1.3145 -0.0538 -0.2644 -0.0255 1.3015 -0.2357 17 F :dyy 1.3145 -0.0538 -0.2644 0.0255 1.3015 0.2357 18 F :dzz 0.8855 -0.0338 -0.4928 0.0000 1.2870 -0.0000 19 F :fxxz 0.0007 -0.0285 -0.0321 0.0349 -0.0357 0.0014 20 F :fyyz 0.0007 -0.0285 -0.0321 -0.0349 -0.0357 -0.0014 21 F :fzzz 0.0035 -0.0286 -0.0139 0.0000 -0.0318 0.0000 22 F :fxxz 0.1021 -0.7630 -0.2269 -0.3535 -0.4529 -0.0299 23 F :fyyz 0.1021 -0.7630 -0.2269 0.3535 -0.4529 0.0299 24 F :fzzz 0.1005 -0.7991 -0.5162 0.0000 -0.4937 0.0000 25 F :g500 0.0222 -0.0020 -0.0290 -0.0023 0.0544 0.0479 26 F :g500 0.0444 -0.0041 -0.0580 0.0000 0.1088 -0.0000 27 F :g500 0.0480 0.0030 -0.0119 0.0027 0.1108 0.0490 28 F :g500 0.0222 -0.0020 -0.0290 0.0023 0.0544 -0.0479 29 F :g500 0.0480 0.0030 -0.0119 -0.0027 0.1108 -0.0490 30 F :g500 0.0271 0.0035 0.0201 0.0000 0.0573 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808 2 F :px -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633 3 F :px 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851 4 F :px -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748 5 F :dxz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242 6 F :dxz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222 7 F :dxz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100 8 F :fxxx 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718 9 F :fxyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718 10 F :fxzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747 11 F :fxxx -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414 12 F :fxyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414 13 F :fxzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945 14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161 15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161 16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114 Orbital 8 9 10 11 1 F :px 0.0769 0.4017 0.0000 5.3093 2 F :px -0.1285 -0.2895 -0.0000 -2.5272 3 F :px 0.8747 -0.1835 -0.0000 -5.8244 4 F :px -0.0970 -0.0917 -0.0000 -1.0768 5 F :dxz 0.1452 0.0290 0.0000 -0.0102 6 F :dxz 0.0595 -0.0084 -0.0000 0.1242 7 F :dxz -0.4424 0.0105 0.0000 -0.0027 8 F :fxxx -0.0120 0.0164 -0.0005 0.0573 9 F :fxyy -0.0120 0.0164 0.0016 0.0573 10 F :fxzz -0.0135 -0.0052 0.0000 0.0006 11 F :fxxx -0.1595 0.0109 -0.0014 0.5631 12 F :fxyy -0.1595 0.0109 0.0043 0.5631 13 F :fxzz -0.0770 -0.0243 0.0000 0.5808 14 F :g500 0.0889 0.1617 -0.1442 -0.0282 15 F :g500 0.0889 0.1617 0.4327 -0.0282 16 F :g500 0.0987 -0.2133 0.0000 0.0002 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808 2 F :py -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633 3 F :py 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851 4 F :py -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748 5 F :dyz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242 6 F :dyz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222 7 F :dyz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100 8 F :fxxy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718 9 F :fyyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718 10 F :fyzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747 11 F :fxxy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414 12 F :fyyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414 13 F :fyzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945 14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161 15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161 16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114 Orbital 8 9 10 11 1 F :py 0.0769 0.4017 0.0000 5.3093 2 F :py -0.1285 -0.2895 -0.0000 -2.5272 3 F :py 0.8747 -0.1835 -0.0000 -5.8244 4 F :py -0.0970 -0.0917 -0.0000 -1.0768 5 F :dyz 0.1452 0.0290 0.0000 -0.0102 6 F :dyz 0.0595 -0.0084 -0.0000 0.1242 7 F :dyz -0.4424 0.0105 0.0000 -0.0027 8 F :fxxy -0.0120 0.0164 0.0016 0.0573 9 F :fyyy -0.0120 0.0164 -0.0005 0.0573 10 F :fyzz -0.0135 -0.0052 0.0000 0.0006 11 F :fxxy -0.1595 0.0109 0.0043 0.5631 12 F :fyyy -0.1595 0.0109 -0.0014 0.5631 13 F :fyzz -0.0770 -0.0243 0.0000 0.5808 14 F :g500 0.0889 0.1617 0.4327 -0.0282 15 F :g500 0.0889 0.1617 -0.1442 -0.0282 16 F :g500 0.0987 -0.2133 0.0000 0.0002 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0070 0.0071 0.1478 -0.0078 -0.0000 -0.1805 0.0227 2 F :dxy 0.0553 0.0105 0.0435 0.0578 0.0000 3.9982 -0.3861 3 F :dxy 0.7086 0.0511 -0.4714 -0.0179 0.0000 0.1046 -0.0340 4 F :fxyz 0.0021 -0.0698 0.0028 0.0244 0.0000 0.0707 0.8050 5 F :fxyz -0.0195 0.7071 -0.0597 0.0238 0.0000 -0.0207 -0.3234 6 F :g500 -0.0151 0.0046 0.0958 -0.0826 -0.2041 -0.5049 0.0537 7 F :g500 -0.0151 0.0046 0.0958 -0.0826 0.2041 -0.5049 0.0537 8 F :g500 -0.0137 -0.0054 0.0981 0.4544 0.0000 -0.5133 0.0289 Orbital 8 1 F :dxy -3.7849 2 F :dxy 15.3279 3 F :dxy -0.4334 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6372 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0042 0.0015 -0.0422 0.0876 -0.0000 -0.1236 2 F :s 0.0041 0.7073 -0.1967 -0.0285 0.1353 0.0000 -0.7370 3 F :s -0.0001 0.0098 -0.0183 0.4095 -1.0614 0.0000 1.2262 4 F :s -0.0014 -0.0001 0.0272 -0.2042 -0.9670 -0.0000 -1.6268 5 F :s -0.0015 0.0028 -0.2625 -0.6303 7.9028 -0.0000 -0.8406 6 F :pz -0.0043 0.0826 0.7048 0.3640 0.1086 0.0000 -0.5935 7 F :pz 0.0025 -0.0006 0.0403 -0.3666 -0.3332 -0.0000 -0.9247 8 F :pz 0.0020 -0.0103 -0.1986 1.8357 1.5219 -0.0000 4.3110 9 F :pz 0.0009 -0.0099 0.3655 -1.4425 -2.6439 0.0000 -0.9554 10 F :dxx -0.0006 0.0022 -0.0018 0.0158 -0.0318 -0.0030 0.0406 11 F :dyy -0.0006 0.0022 -0.0018 0.0158 -0.0318 0.0030 0.0406 12 F :dzz -0.0001 0.0006 -0.0001 0.0140 -0.0368 0.0000 0.0371 13 F :dxx 0.0013 -0.0010 -0.0017 0.0266 -0.0756 -0.0362 0.0760 14 F :dyy 0.0013 -0.0010 -0.0017 0.0266 -0.0756 0.0362 0.0760 15 F :dzz -0.0008 0.0001 0.0001 0.0319 -0.0772 -0.0000 0.1165 16 F :dxx 0.0000 0.0047 -0.0038 0.2131 -0.9287 -0.3908 0.4981 17 F :dyy 0.0000 0.0047 -0.0038 0.2131 -0.9287 0.3908 0.4981 18 F :dzz 0.0002 0.0003 0.0010 0.3008 -0.8767 -0.0000 0.9809 19 F :fxxz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 0.0012 -0.0267 20 F :fyyz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 -0.0012 -0.0267 21 F :fzzz -0.0001 0.0002 0.0018 -0.0092 -0.0054 0.0000 -0.0226 22 F :fxxz -0.0000 0.0004 0.0228 -0.1856 -0.1514 -0.0085 -0.4626 23 F :fyyz -0.0000 0.0004 0.0228 -0.1856 -0.1514 0.0085 -0.4626 24 F :fzzz -0.0001 0.0010 0.0237 -0.1922 -0.1501 0.0000 -0.4827 25 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 0.0081 0.0175 26 F :g500 -0.0003 0.0009 -0.0009 0.0118 -0.0208 -0.0000 0.0351 27 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 0.0080 0.0211 28 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 -0.0081 0.0175 29 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 -0.0080 0.0211 30 F :g500 0.0000 0.0001 0.0001 0.0032 -0.0141 0.0000 0.0069 Orbital 8 9 10 11 12 1 F :s 0.1951 0.0666 -0.0000 0.2357 0.0000 2 F :s 1.1153 0.3621 -0.0000 0.4598 0.0000 3 F :s -2.2265 -1.1530 0.0000 -3.3698 -0.0000 4 F :s 0.8869 1.6858 -0.0000 5.5053 -0.0000 5 F :s 8.4055 0.0959 -0.0000 1.5767 -0.0000 6 F :pz -0.1723 -0.0957 -0.0000 -0.3439 -0.0000 7 F :pz -0.4881 -2.9882 0.0000 0.7927 0.0000 8 F :pz 2.1839 11.6213 0.0000 -4.8407 -0.0000 9 F :pz -2.0901 -0.0214 0.0000 0.6051 0.0000 10 F :dxx -0.0661 -0.0306 -0.0210 -0.1179 -0.0761 11 F :dyy -0.0661 -0.0306 0.0210 -0.1179 0.0761 12 F :dzz -0.0668 -0.0123 0.0000 -0.0660 -0.0000 13 F :dxx -0.1861 -0.0493 -0.0073 -0.2515 -0.0076 14 F :dyy -0.1861 -0.0493 0.0073 -0.2515 0.0076 15 F :dzz -0.1160 -0.1705 0.0000 -0.2606 0.0000 16 F :dxx -1.7474 -0.2539 0.0374 -0.8079 0.2826 17 F :dyy -1.7474 -0.2539 -0.0374 -0.8079 -0.2826 18 F :dzz -1.1401 -1.8623 0.0000 -1.0426 0.0000 19 F :fxxz -0.0103 -0.0268 -0.0287 0.0590 0.0092 20 F :fyyz -0.0103 -0.0268 0.0287 0.0590 -0.0092 21 F :fzzz -0.0081 -0.0266 -0.0000 0.0538 -0.0000 22 F :fxxz -0.2260 -1.1681 0.3658 0.7309 -0.1277 23 F :fyyz -0.2260 -1.1681 -0.3658 0.7309 0.1277 24 F :fzzz -0.2246 -1.1854 -0.0000 0.7325 0.0000 25 F :g500 -0.0198 -0.0192 -0.0143 -0.0473 -0.0483 26 F :g500 -0.0397 -0.0384 -0.0000 -0.0946 0.0000 27 F :g500 -0.0552 -0.0081 -0.0100 -0.0582 -0.0527 28 F :g500 -0.0198 -0.0192 0.0143 -0.0473 0.0483 29 F :g500 -0.0552 -0.0081 0.0100 -0.0582 0.0527 30 F :g500 -0.0323 0.0062 0.0000 -0.0140 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898 2 F :px -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592 3 F :px -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526 4 F :px 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745 5 F :dxz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066 6 F :dxz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058 7 F :dxz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817 8 F :fxxx 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498 9 F :fxyy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498 10 F :fxzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640 11 F :fxxx 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785 12 F :fxyy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785 13 F :fxzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347 14 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672 15 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672 16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640 Orbital 8 9 10 11 1 F :px -0.0221 -0.0000 0.5698 5.2584 2 F :px 0.5062 0.0000 -0.2511 -2.3986 3 F :px -1.9871 -0.0000 -0.9065 -6.0769 4 F :px -0.0623 -0.0000 -0.1126 -0.9875 5 F :dxz -0.1157 0.0000 0.0264 -0.0071 6 F :dxz 0.0666 -0.0000 -0.2097 -0.0332 7 F :dxz 0.9231 0.0000 0.1588 0.0002 8 F :fxxx 0.0002 0.0023 0.0419 0.0312 9 F :fxyy 0.0002 -0.0068 0.0419 0.0312 10 F :fxzz 0.0369 -0.0000 -0.0793 0.0728 11 F :fxxx 0.3645 -0.0000 0.0995 0.5989 12 F :fxyy 0.3645 0.0001 0.0995 0.5989 13 F :fxzz -0.2794 0.0000 0.0374 0.5882 14 F :g500 -0.0685 -0.1444 -0.1446 0.0195 15 F :g500 -0.0685 0.4333 -0.1446 0.0195 16 F :g500 -0.0905 0.0000 0.2331 -0.0124 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898 2 F :py -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592 3 F :py -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526 4 F :py 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745 5 F :dyz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066 6 F :dyz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058 7 F :dyz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817 8 F :fxxy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498 9 F :fyyy 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498 10 F :fyzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640 11 F :fxxy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785 12 F :fyyy 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785 13 F :fyzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347 14 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672 15 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672 16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640 Orbital 8 9 10 11 1 F :py -0.0221 -0.0000 0.5698 5.2584 2 F :py 0.5062 0.0000 -0.2511 -2.3986 3 F :py -1.9871 -0.0000 -0.9065 -6.0769 4 F :py -0.0623 -0.0000 -0.1126 -0.9875 5 F :dyz -0.1157 0.0000 0.0264 -0.0071 6 F :dyz 0.0666 -0.0000 -0.2097 -0.0332 7 F :dyz 0.9231 0.0000 0.1588 0.0002 8 F :fxxy 0.0002 -0.0068 0.0419 0.0312 9 F :fyyy 0.0002 0.0023 0.0419 0.0312 10 F :fyzz 0.0369 -0.0000 -0.0793 0.0728 11 F :fxxy 0.3645 0.0001 0.0995 0.5989 12 F :fyyy 0.3645 -0.0000 0.0995 0.5989 13 F :fyzz -0.2794 0.0000 0.0374 0.5882 14 F :g500 -0.0685 0.4333 -0.1446 0.0195 15 F :g500 -0.0685 -0.1444 -0.1446 0.0195 16 F :g500 -0.0905 0.0000 0.2331 -0.0124 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0060 -0.0420 0.1521 -0.0000 0.0027 -0.1906 0.0493 2 F :dxy 0.0723 -0.0145 0.0152 0.0000 -0.0848 3.9893 -0.8243 3 F :dxy 0.7816 0.0747 -0.5653 0.0000 0.0327 0.1264 -0.0706 4 F :fxyz -0.0024 -0.0573 -0.0184 -0.0000 -0.0510 -0.1550 -0.8109 5 F :fxyz 0.0170 0.7316 0.2554 0.0000 -0.0188 0.0604 0.3991 6 F :g500 -0.0162 -0.0286 0.0966 -0.2041 -0.0696 -0.5060 0.1132 7 F :g500 -0.0162 -0.0286 0.0966 0.2041 -0.0696 -0.5060 0.1132 8 F :g500 -0.0159 -0.0199 0.1053 0.0000 0.4718 -0.5019 0.0657 Orbital 8 1 F :dxy -3.7925 2 F :dxy 15.3447 3 F :dxy -0.4718 5 F :fxyz 0.0111 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6342 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Thu Jan 23 09:18:57 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4336 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4334 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3389130239016538 Iter. 1: Coupled cluster CC2 energy : -199.3388804101988683 Iter. 2: Coupled cluster CC2 energy : -199.3471945045776010 Iter. 3: Coupled cluster CC2 energy : -199.3489911248573492 Iter. 4: Coupled cluster CC2 energy : -199.3489016688191953 Iter. 5: Coupled cluster CC2 energy : -199.3488858099450169 Iter. 6: Coupled cluster CC2 energy : -199.3488975900580726 Iter. 7: Coupled cluster CC2 energy : -199.3488973438657581 Iter. 8: Coupled cluster CC2 energy : -199.3488973343100383 CC2 energy converged to within 0.10D-07 is -199.348897334310 Final 2-norm of the CC vector function: 7.15612271D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total MP2 energy: -199.3389130239 Total CC2 energy: -199.3488973343 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8731504378 23.7596320362 2 0.8736111429 23.7721684602 3 0.8888011882 24.1855106183 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.475746896506536 @@ 1 2 -198.475286191386118 @@ 1 3 -198.460096146113727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3033 % Double Excitation Contribution : 6.6967 % ||T1||/||T2|| : 3.7327 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 | 55 | | 0.680561 | | 3 3 | 1 1 | 70 | | -0.680561 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.133024 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.133024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6203 % Double Excitation Contribution : 6.3797 % ||T1||/||T2|| : 3.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.705158 | | 2 2 | 1 1 | 55 | | -0.405092 | | 3 3 | 1 1 | 70 | | -0.405092 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065998 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.100100 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.100100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.193515 Printed all double excitations greater than 0.050516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0916 % Double Excitation Contribution : 6.9084 % ||T1||/||T2|| : 3.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.613963 | | 2 2 | 1 1 | 55 | | 0.340371 | | 3 3 | 1 1 | 70 | | 0.340371 | | 6 6 | 1 1 | 113 | | -0.382414 | | 7 7 | 1 1 | 128 | | -0.382414 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.083803 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.083803 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.093170 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.093170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052568 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8202329650 22.3196743530 2 0.8541871077 23.2436135739 3 0.8552618592 23.2728590509 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.528664369282609 @@ 1 2 -198.494710226643065 @@ 1 3 -198.493635475107311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.5982 % / 0.8404 % ||T1||/||T2|| : 8.2771 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 | 55 | | -0.554763 | | 3 3 | 1 1 | 70 | | -0.554763 | | 5 5 | 1 1 | 85 | | -0.248445 | | 6 6 | 1 1 | 113 | | -0.366187 | | 7 7 | 1 1 | 128 | | -0.366187 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.032881 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.032881 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.044634 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.044634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.3527 % / 0.9251 % ||T1||/||T2|| : 8.7896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.808067 | | 5 5 | 1 1 | 85 | | -0.545753 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028981 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.032236 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.031748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9961 % Double Excitation Contribution (+/-): 0.7267 % / 1.2771 % ||T1||/||T2|| : 6.9931 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 | 55 | | -0.644752 | | 3 3 | 1 1 | 70 | | 0.644752 | | 6 6 | 1 1 | 113 | | -0.266486 | | 7 7 | 1 1 | 128 | | 0.266486 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.048841 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048841 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.054207 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.054207 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.030901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028312 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458061344 3.9675867435 2 0.7438231407 20.2404572659 3 0.7743948893 21.0723568619 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.203091199904208 @@ 2 2 -198.605074193607777 @@ 2 3 -198.574502445048637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9245 % Double Excitation Contribution : 5.0755 % ||T1||/||T2|| : 4.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.963172 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.156531 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9030 % Double Excitation Contribution : 7.0970 % ||T1||/||T2|| : 3.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.953521 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.153359 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.054183 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.073270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192772 Printed all double excitations greater than 0.053280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3964 % Double Excitation Contribution : 7.6036 % ||T1||/||T2|| : 3.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955028 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.187211 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.057396 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192246 Printed all double excitations greater than 0.055149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1026591234 2.7934968496 2 0.7285152201 19.8239075557 3 0.7590557829 20.6549585462 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.246238210906483 @@ 2 2 -198.620382114254454 @@ 2 3 -198.589841551378157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6178 % Double Excitation Contribution (+/-): 0.3132 % / 1.0690 % ||T1||/||T2|| : 8.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.979151 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.065699 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0261 % Double Excitation Contribution (+/-): 0.7044 % / 1.2695 % ||T1||/||T2|| : 7.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.391090 | | 5 6 | 2 1 | 82 | | 0.895125 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059978 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0873 % Double Excitation Contribution (+/-): 1.5741 % / 2.3386 % ||T1||/||T2|| : 4.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.897022 | | 5 6 | 2 1 | 82 | | 0.358717 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.090312 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052948 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054715 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.101542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458061344 3.9675867435 2 0.7438231407 20.2404572659 3 0.7743948893 21.0723568619 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.203091199904208 @@ 3 2 -198.605074193607777 @@ 3 3 -198.574502445048637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9245 % Double Excitation Contribution : 5.0755 % ||T1||/||T2|| : 4.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.963172 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.156531 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9030 % Double Excitation Contribution : 7.0970 % ||T1||/||T2|| : 3.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.953521 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.153359 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.054183 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.073270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192772 Printed all double excitations greater than 0.053280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3964 % Double Excitation Contribution : 7.6036 % ||T1||/||T2|| : 3.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955028 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.187211 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.057396 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192246 Printed all double excitations greater than 0.055149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1026591234 2.7934968496 2 0.7285152201 19.8239075557 3 0.7590557829 20.6549585462 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.246238210906455 @@ 3 2 -198.620382114254454 @@ 3 3 -198.589841551378157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6178 % Double Excitation Contribution (+/-): 0.3132 % / 1.0690 % ||T1||/||T2|| : 8.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.979151 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.065699 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0261 % Double Excitation Contribution (+/-): 0.7044 % / 1.2695 % ||T1||/||T2|| : 7.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.391090 | | 5 7 | 2 1 | 90 | | 0.895125 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059978 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0873 % Double Excitation Contribution (+/-): 1.5741 % / 2.3386 % ||T1||/||T2|| : 4.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.897022 | | 5 7 | 2 1 | 90 | | 0.358717 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.090312 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052948 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054715 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.101542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8731503469 23.7596295637 2 0.8746175936 23.7995553774 3 0.8978260977 24.4310908985 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.475746987367813 @@ 4 2 -198.474279740666105 @@ 4 3 -198.451071236599489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7449 % Double Excitation Contribution : 7.2551 % ||T1||/||T2|| : 3.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.678553 | | 3 2 | 1 1 | 17 | | 0.678491 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132620 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.132634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192608 Printed all double excitations greater than 0.053870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2523 % Double Excitation Contribution : 6.7477 % ||T1||/||T2|| : 3.7175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.676779 | | 3 2 | 1 1 | 17 | | -0.676828 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.129763 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.129755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193134 Printed all double excitations greater than 0.051953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2918 % Double Excitation Contribution : 6.7082 % ||T1||/||T2|| : 3.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.681711 | | 7 6 | 1 1 | 55 | | 0.681731 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.114156 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.114159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193175 Printed all double excitations greater than 0.051800 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8552616698 23.2728538970 2 0.8744844370 23.7959320011 3 0.8920804634 24.2747442366 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.493635664510236 @@ 4 2 -198.474412897298635 @@ 4 3 -198.456816870880459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9961 % Double Excitation Contribution (+/-): 0.7267 % / 1.2772 % ||T1||/||T2|| : 6.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.644769 | | 3 2 | 1 1 | 17 | | 0.644743 | | 6 7 | 1 1 | 70 | | 0.266486 | | 7 6 | 1 1 | 55 | | 0.266466 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.048843 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.048843 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054209 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1500 % Double Excitation Contribution (+/-): 1.0717 % / 1.7783 % ||T1||/||T2|| : 5.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.691039 | | 3 2 | 1 1 | 17 | | -0.691041 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.060187 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.060186 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.066308 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.066305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3576 % Double Excitation Contribution (+/-): 1.4840 % / 2.1584 % ||T1||/||T2|| : 5.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.237810 | | 3 2 | 1 1 | 17 | | -0.237820 | | 6 7 | 1 1 | 70 | | 0.650468 | | 7 6 | 1 1 | 55 | | 0.650529 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.043631 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043627 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.056361 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.060743 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.056367 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.060749 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.046658 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.046654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038170 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5184211247 14.1069564073 2 0.7740419653 21.0627533136 3 0.8303989930 22.5963060473 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.830476209591325 @@ 5 2 -198.574855368966240 @@ 5 3 -198.518498341264888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5720 % Double Excitation Contribution : 3.4280 % ||T1||/||T2|| : 5.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.245990 | | 3 7 | 1 1 | 129 | | 0.245990 | | 5 1 | 1 2 | 29 | | 0.898537 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.077391 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.043459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8513 % Double Excitation Contribution : 6.1487 % ||T1||/||T2|| : 3.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.683339 | | 3 7 | 1 1 | 129 | | 0.683339 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.111981 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.111981 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.072438 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.072438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193754 Printed all double excitations greater than 0.049593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5685 % Double Excitation Contribution : 7.4315 % ||T1||/||T2|| : 3.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.597113 | | 3 7 | 1 1 | 129 | | 0.597113 | | 5 1 | 1 2 | 29 | | -0.272612 | | 5 1 | 2 2 | 30 | | 0.297829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.120439 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.120439 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067982 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.056221 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.056221 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054521 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173946442 5.9156091884 2 0.7403474017 20.1458775968 3 0.7613742150 20.7180462921 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.131502690115326 @@ 5 2 -198.608549932599317 @@ 5 3 -198.587523119304819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5087 % Double Excitation Contribution (+/-): 0.1256 % / 0.3657 % ||T1||/||T2|| : 14.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978908 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014130 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9921 % Double Excitation Contribution (+/-): 0.8719 % / 1.1361 % ||T1||/||T2|| : 6.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.685036 | | 3 7 | 1 1 | 129 | | 0.685036 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.053412 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.053412 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.047605 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.047605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7005 % Double Excitation Contribution (+/-): 0.8797 % / 1.4197 % ||T1||/||T2|| : 6.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694677 | | 3 7 | 1 1 | 129 | | -0.694677 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.055342 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.055342 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051120 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.051120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030328 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518764661 6.8539072927 2 0.6690991318 18.2071135505 3 0.8431754820 22.9439719980 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.097020868203515 @@ 6 2 -198.679798202488513 @@ 6 3 -198.505721852279493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4293 % Double Excitation Contribution : 6.5707 % ||T1||/||T2|| : 3.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.956253 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.188874 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.055361 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.055916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6084 % Double Excitation Contribution : 6.3916 % ||T1||/||T2|| : 3.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959013 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.051523 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155675 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.060998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193503 Printed all double excitations greater than 0.050563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5532 % Double Excitation Contribution : 7.4468 % ||T1||/||T2|| : 3.5254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.194810 | | 5 2 | 2 1 | 32 | | 0.933662 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.167913 | | 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.059393 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.064705 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194910020 5.9726539866 2 0.6566501835 17.8683604353 3 0.8339833685 22.6938418652 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.129406332291410 @@ 6 2 -198.692247150791644 @@ 6 3 -198.514913965800133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3978 % Double Excitation Contribution (+/-): 0.3063 % / 1.2960 % ||T1||/||T2|| : 7.8366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.978894 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.077160 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.025770 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5986 % Double Excitation Contribution (+/-): 0.9287 % / 1.4727 % ||T1||/||T2|| : 6.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976003 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076639 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.071230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0933 % Double Excitation Contribution (+/-): 1.0981 % / 1.8086 % ||T1||/||T2|| : 5.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.308114 | | 5 2 | 2 1 | 32 | | 0.924459 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.080431 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.080639 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.035241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518764661 6.8539072927 2 0.6690991318 18.2071135505 3 0.8431754820 22.9439719980 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.097020868203515 @@ 7 2 -198.679798202488485 @@ 7 3 -198.505721852279521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4293 % Double Excitation Contribution : 6.5707 % ||T1||/||T2|| : 3.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.956253 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.188874 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.055361 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.055916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6084 % Double Excitation Contribution : 6.3916 % ||T1||/||T2|| : 3.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959013 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.051523 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155675 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.060998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193503 Printed all double excitations greater than 0.050563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5532 % Double Excitation Contribution : 7.4468 % ||T1||/||T2|| : 3.5254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.194810 | | 5 3 | 2 1 | 40 | | 0.933662 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.167913 | | 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.059393 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.064705 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194910020 5.9726539866 2 0.6566501835 17.8683604353 3 0.8339833685 22.6938418652 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.129406332291438 @@ 7 2 -198.692247150791644 @@ 7 3 -198.514913965800162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3978 % Double Excitation Contribution (+/-): 0.3063 % / 1.2960 % ||T1||/||T2|| : 7.8366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.978894 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.077160 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.025770 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5986 % Double Excitation Contribution (+/-): 0.9287 % / 1.4727 % ||T1||/||T2|| : 6.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976003 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076639 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.071230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0933 % Double Excitation Contribution (+/-): 1.0981 % / 1.8086 % ||T1||/||T2|| : 5.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.308114 | | 5 3 | 2 1 | 40 | | 0.924459 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.080431 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.080639 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.035241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7740423046 21.0627625447 2 0.7756095449 21.1054093241 3 0.9959227181 27.1004357257 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.574855029728980 @@ 8 2 -198.573287789376820 @@ 8 3 -198.352974616207575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8514 % Double Excitation Contribution : 6.1486 % ||T1||/||T2|| : 3.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.683344 | | 3 6 | 1 1 | 55 | | 0.683335 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.111980 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.111982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193754 Printed all double excitations greater than 0.049593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0179 % Double Excitation Contribution : 5.9821 % ||T1||/||T2|| : 3.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.683756 | | 3 6 | 1 1 | 55 | | -0.683750 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.112039 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.112040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1925 % Double Excitation Contribution : 7.8075 % ||T1||/||T2|| : 3.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.677766 | | 7 2 | 1 1 | 17 | | 0.677492 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.135788 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.135850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192034 Printed all double excitations greater than 0.055884 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7613764230 20.7181063760 2 0.7757509359 21.1092567668 3 0.9876061203 26.8741295881 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.587520911261720 @@ 8 2 -198.573146398453531 @@ 8 3 -198.361291213989631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7006 % Double Excitation Contribution (+/-): 0.8797 % / 1.4197 % ||T1||/||T2|| : 6.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694643 | | 3 6 | 1 1 | 55 | | 0.694710 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.055344 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.055338 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.051122 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.051116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4897 % Double Excitation Contribution (+/-): 0.9540 % / 1.5562 % ||T1||/||T2|| : 6.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.696308 | | 3 6 | 1 1 | 55 | | -0.696230 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.057043 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057049 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.052731 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.052736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6403 % Double Excitation Contribution (+/-): 1.3325 % / 2.0272 % ||T1||/||T2|| : 5.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 32 | | 0.693131 | | 7 2 | 1 1 | 17 | | 0.693027 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.063533 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.069800 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.063546 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.069814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036659 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3488973343100383 Iter. 1: Coupled cluster CCSD energy : -199.3234336807156524 Iter. 2: Coupled cluster CCSD energy : -199.3334453128059067 Iter. 3: Coupled cluster CCSD energy : -199.3375246921176256 Iter. 4: Coupled cluster CCSD energy : -199.3378300141636998 Iter. 5: Coupled cluster CCSD energy : -199.3379122500281255 Iter. 6: Coupled cluster CCSD energy : -199.3379059135781404 Iter. 7: Coupled cluster CCSD energy : -199.3378964180976993 Iter. 8: Coupled cluster CCSD energy : -199.3378928064559545 Iter. 9: Coupled cluster CCSD energy : -199.3378907969140528 Iter. 10: Coupled cluster CCSD energy : -199.3378905211659173 Iter. 11: Coupled cluster CCSD energy : -199.3378902009100955 Iter. 12: Coupled cluster CCSD energy : -199.3378902281174305 Iter. 13: Coupled cluster CCSD energy : -199.3378902444622156 Iter. 14: Coupled cluster CCSD energy : -199.3378902377963016 CCSD energy converged to within 0.10D-07 is -199.337890237796 Final 2-norm of the CC vector function: 1.62167586D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total RSTAR energy: -199.3488973343 Total CCSD energy: -199.3378902378 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465586829 12.1514798936 2 0.4520393154 12.3006154885 3 0.8254555461 22.4617880118 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.891331554862887 @@ 1 2 -198.885850922427096 @@ 1 3 -198.512434691746165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2055 % Double Excitation Contribution : 99.7945 % ||T1||/||T2|| : 0.0454 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 | 55 | | 0.017838 | | 3 3 | 1 1 | 70 | | -0.017838 | | 6 6 | 1 1 | 113 | | -0.024028 | | 7 7 | 1 1 | 128 | | 0.024028 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.580514 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.580514 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.349158 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.349158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.009067 Printed all double excitations greater than 0.199794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3877 % Double Excitation Contribution : 99.6123 % ||T1||/||T2|| : 0.0624 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 | 55 | | -0.018540 | | 3 3 | 1 1 | 70 | | -0.018540 | | 5 5 | 1 1 | 85 | | -0.040789 | | 6 6 | 1 1 | 113 | | 0.024483 | | 7 7 | 1 1 | 128 | | 0.024483 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.572569 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.572569 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.360267 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.360267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.012453 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5850 % Double Excitation Contribution : 52.4150 % ||T1||/||T2|| : 0.9528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.644849 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.613518 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.178698 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.151438 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.151438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.137964 Printed all double excitations greater than 0.144796 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8201310688 22.3169016167 2 0.8461804675 23.0257418123 3 0.8613264273 23.4378843431 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.517759168956331 @@ 1 2 -198.491709770289020 @@ 1 3 -198.476563810511124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.3844 % / 1.0694 % ||T1||/||T2|| : 8.2333 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 | 55 | | -0.513580 | | 3 3 | 1 1 | 70 | | -0.513580 | | 5 5 | 1 1 | 85 | | -0.319215 | | 6 6 | 1 1 | 113 | | -0.392562 | | 7 7 | 1 1 | 128 | | -0.392562 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.043859 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.043859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3100 % Double Excitation Contribution (+/-): 0.2581 % / 1.4318 % ||T1||/||T2|| : 7.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.751678 | | 5 5 | 1 1 | 85 | | -0.609496 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.053768 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.046618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4302 % Double Excitation Contribution (+/-): 0.3261 % / 1.2436 % ||T1||/||T2|| : 7.9186 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 | 55 | | -0.581838 | | 3 3 | 1 1 | 70 | | 0.581838 | | 6 6 | 1 1 | 113 | | -0.386749 | | 7 7 | 1 1 | 128 | | 0.386749 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.026594 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.026594 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.045778 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.045778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1406188850 3.8264345073 2 0.7636165917 20.7790644654 3 0.8071948230 21.9648884596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.197271352782764 @@ 2 2 -198.574273646111664 @@ 2 3 -198.530695414845894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3567 % Double Excitation Contribution : 7.6433 % ||T1||/||T2|| : 3.4761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.949163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.221799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8884 % Double Excitation Contribution : 5.1116 % ||T1||/||T2|| : 4.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.367057 | | 5 6 | 2 1 | 82 | | 0.890589 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100013 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194821 Printed all double excitations greater than 0.045218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7420 % Double Excitation Contribution : 9.2580 % ||T1||/||T2|| : 3.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.875654 | | 5 6 | 2 1 | 82 | | 0.340335 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.077184 | | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.065473 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.082625 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.200491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060854 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0988635374 2.6902137004 2 0.7379401642 20.0803733326 3 0.7874093168 21.4264974488 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.239026700400899 @@ 2 2 -198.599950073574206 @@ 2 3 -198.550480921038201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3016 % Double Excitation Contribution (+/-): 0.1959 % / 1.5025 % ||T1||/||T2|| : 7.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976372 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088222 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2337 % Double Excitation Contribution (+/-): 0.3740 % / 1.3922 % ||T1||/||T2|| : 7.4577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.564658 | | 5 6 | 2 1 | 82 | | 0.794213 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.037019 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.035156 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035285 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3775 % Double Excitation Contribution (+/-): 1.9905 % / 34.6319 % ||T1||/||T2|| : 1.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.599335 | | 1 2 | 2 1 | 32 | | -0.299055 | | 5 6 | 2 1 | 82 | | 0.386119 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.551652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.159220 Printed all double excitations greater than 0.121033 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1406188850 3.8264345073 2 0.7636165917 20.7790644654 3 0.8071948230 21.9648884596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.197271352782735 @@ 3 2 -198.574273646111635 @@ 3 3 -198.530695414845894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3567 % Double Excitation Contribution : 7.6433 % ||T1||/||T2|| : 3.4761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.949163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.221799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8884 % Double Excitation Contribution : 5.1116 % ||T1||/||T2|| : 4.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.367057 | | 5 7 | 2 1 | 90 | | 0.890589 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100013 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194821 Printed all double excitations greater than 0.045218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7420 % Double Excitation Contribution : 9.2580 % ||T1||/||T2|| : 3.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.875654 | | 5 7 | 2 1 | 90 | | 0.340335 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.077184 | | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.065473 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.082625 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.200491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060854 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0988635374 2.6902137004 2 0.7379401642 20.0803733326 3 0.7874093168 21.4264974488 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.239026700400871 @@ 3 2 -198.599950073574178 @@ 3 3 -198.550480921038201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3016 % Double Excitation Contribution (+/-): 0.1959 % / 1.5025 % ||T1||/||T2|| : 7.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976372 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088222 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2337 % Double Excitation Contribution (+/-): 0.3740 % / 1.3922 % ||T1||/||T2|| : 7.4577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.564658 | | 5 7 | 2 1 | 90 | | 0.794213 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.037019 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.035156 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035285 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3775 % Double Excitation Contribution (+/-): 1.9905 % / 34.6319 % ||T1||/||T2|| : 1.3155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.599335 | | 1 3 | 2 1 | 40 | | -0.299055 | | 5 7 | 2 1 | 90 | | 0.386119 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.551652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.159220 Printed all double excitations greater than 0.121033 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465591553 12.1514927478 2 0.8845843944 24.0707658229 3 0.8864300976 24.1209899623 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.891331082480065 @@ 4 2 -198.453305843370231 @@ 4 3 -198.451460140150118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1071 % Double Excitation Contribution : 99.8929 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.012877 | | 3 2 | 1 1 | 17 | | 0.012877 | | 6 7 | 1 1 | 70 | | -0.017344 | | 7 6 | 1 1 | 55 | | -0.017344 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.838177 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.504137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006545 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0283 % Double Excitation Contribution : 6.9717 % ||T1||/||T2|| : 3.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.588819 | | 3 2 | 1 1 | 17 | | 0.588819 | | 6 7 | 1 1 | 70 | | 0.341040 | | 7 6 | 1 1 | 55 | | 0.341040 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.062083 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.097251 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.094553 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8562 % Double Excitation Contribution : 5.1438 % ||T1||/||T2|| : 4.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.589432 | | 3 2 | 1 1 | 17 | | -0.589431 | | 6 7 | 1 1 | 70 | | 0.352462 | | 7 6 | 1 1 | 55 | | -0.352462 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.094889 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370349885 11.8923269843 2 0.8613243420 23.4378275999 3 0.8684565835 23.6319057625 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.900855249330533 @@ 4 2 -198.476565895784603 @@ 4 3 -198.469433654325826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4023 % Double Excitation Contribution (+/-): 0.1089 % / 99.4888 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.022548 | | 3 2 | 1 1 | 17 | | 0.022548 | | 6 7 | 1 1 | 70 | | 0.034995 | | 7 6 | 1 1 | 55 | | -0.034995 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.859019 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.462532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.012686 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4301 % Double Excitation Contribution (+/-): 0.3266 % / 1.2433 % ||T1||/||T2|| : 7.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.581838 | | 3 2 | 1 1 | 17 | | 0.581838 | | 6 7 | 1 1 | 70 | | 0.386748 | | 7 6 | 1 1 | 55 | | 0.386748 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.026634 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.026634 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.045746 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.045746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4058 % Double Excitation Contribution (+/-): 0.2361 % / 28.3581 % ||T1||/||T2|| : 1.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.512252 | | 3 2 | 1 1 | 17 | | -0.512253 | | 6 7 | 1 1 | 70 | | 0.303079 | | 7 6 | 1 1 | 55 | | -0.303080 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.229571 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.440998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.169004 Printed all double excitations greater than 0.106947 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5159037624 14.0384554946 2 0.7931795174 21.5835125965 3 0.8620680270 23.4580642992 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.821986475375041 @@ 5 2 -198.544710720358069 @@ 5 3 -198.475822210747168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8174 % Double Excitation Contribution : 5.1826 % ||T1||/||T2|| : 4.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.236466 | | 3 7 | 1 1 | 129 | | 0.236466 | | 5 1 | 1 2 | 29 | | 0.891783 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109920 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.069485 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.069485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5333 % Double Excitation Contribution : 5.4667 % ||T1||/||T2|| : 4.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.681715 | | 3 7 | 1 1 | 129 | | 0.681715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.097949 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.097949 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061694 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5144 % Double Excitation Contribution : 7.4856 % ||T1||/||T2|| : 3.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.576060 | | 3 7 | 1 1 | 129 | | 0.576060 | | 5 1 | 1 2 | 29 | | -0.250131 | | 5 1 | 2 2 | 30 | | 0.399691 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100338 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100338 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.074215 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | 0.073314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192369 Printed all double excitations greater than 0.054720 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2007951994 5.4639153185 2 0.4751150369 12.9285378133 3 0.4769256740 12.9778077536 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.137095038391635 @@ 5 2 -198.862775200886318 @@ 5 3 -198.860964563842231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4562 % Double Excitation Contribution (+/-): 0.1145 % / 0.4293 % ||T1||/||T2|| : 13.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978083 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003250 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008319 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009608 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006063 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010229 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005577 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004406 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008006 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006340 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009709 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004028 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009763 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004127 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.004792 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003064 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.004792 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003064 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008218 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009341 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.002987 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.002987 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010819 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003865 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006054 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004418 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003545 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008006 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010867 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004574 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004137 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003545 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006041 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004063 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003344 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.003970 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005008 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003186 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003344 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.003970 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005008 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003186 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003195 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005210 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003128 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003720 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003277 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003247 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002986 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003195 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005210 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003128 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003570 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003333 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003724 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003418 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003274 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004284 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.002951 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003333 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003724 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003418 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003274 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004284 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.002951 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | -0.002964 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003980 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004342 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.002992 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004294 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004305 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005786 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003430 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003079 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003467 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004520 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003989 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005601 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008585 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.002992 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004294 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004305 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005786 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003430 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003079 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003467 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004520 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005601 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008585 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003989 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006876 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004094 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004354 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003688 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008629 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003671 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003688 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005025 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.003305 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003841 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005245 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003217 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006876 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004094 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004354 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003688 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008629 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003671 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003688 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005025 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.003305 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003841 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005245 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6694 % Double Excitation Contribution (+/-): 0.1031 % / 99.2276 % ||T1||/||T2|| : 0.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.050811 | | 3 7 | 1 1 | 129 | | 0.050811 | | 6 2 | 1 1 | 57 | | 0.022131 | | 7 3 | 1 1 | 72 | | -0.022131 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690625 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.016363 Printed all double excitations greater than 0.199330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8646 % Double Excitation Contribution (+/-): 0.0992 % / 99.0362 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.053121 | | 3 7 | 1 1 | 129 | | -0.053121 | | 5 1 | 1 1 | 1 | | -0.021388 | | 5 1 | 1 2 | 29 | | -0.032236 | | 6 2 | 1 1 | 57 | | 0.021298 | | 7 3 | 1 1 | 72 | | 0.021298 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689868 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.018596 Printed all double excitations greater than 0.199134 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340125239 6.3678046966 2 0.6912965275 18.8111354133 3 0.7558803130 20.5685496132 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.103877713938743 @@ 6 2 -198.646593710279234 @@ 6 3 -198.582009924817640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9387 % Double Excitation Contribution : 13.0613 % ||T1||/||T2|| : 2.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.921307 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.312273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186482 Printed all double excitations greater than 0.072281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4846 % Double Excitation Contribution : 5.5154 % ||T1||/||T2|| : 4.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.955974 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.132673 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.047122 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049153 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2247 % Double Excitation Contribution : 85.7753 % ||T1||/||T2|| : 0.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.188929 | | 5 2 | 1 1 | 31 | | 0.297009 | | 5 2 | 2 1 | 32 | | 0.101295 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.075431 Printed all double excitations greater than 0.185230 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111468679 5.7455985462 2 0.6733380819 18.3224612502 3 0.6855450397 18.6546294672 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.126743369930210 @@ 6 2 -198.664552155879250 @@ 6 3 -198.652345198143678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4812 % Double Excitation Contribution (+/-): 0.1634 % / 2.3554 % ||T1||/||T2|| : 6.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.973035 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0960 % Double Excitation Contribution (+/-): 0.6254 % / 7.2786 % ||T1||/||T2|| : 3.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.918703 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.237079 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.061886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2555 % Double Excitation Contribution (+/-): 2.2247 % / 58.5198 % ||T1||/||T2|| : 0.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | -0.428094 | | 1 6 | 2 1 | 83 | | -0.209311 | | 5 2 | 1 1 | 31 | | 0.349667 | | 5 2 | 2 1 | 32 | | 0.157569 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.125308 Printed all double excitations greater than 0.155878 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340125239 6.3678046966 2 0.6912965275 18.8111354133 3 0.7558803130 20.5685496132 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.103877713938772 @@ 7 2 -198.646593710279205 @@ 7 3 -198.582009924817612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9387 % Double Excitation Contribution : 13.0613 % ||T1||/||T2|| : 2.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.921307 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.312273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186482 Printed all double excitations greater than 0.072281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4846 % Double Excitation Contribution : 5.5154 % ||T1||/||T2|| : 4.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.955974 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.132673 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.047122 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049153 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2247 % Double Excitation Contribution : 85.7753 % ||T1||/||T2|| : 0.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.188929 | | 5 3 | 1 1 | 39 | | 0.297009 | | 5 3 | 2 1 | 40 | | 0.101295 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.075431 Printed all double excitations greater than 0.185230 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111468679 5.7455985462 2 0.6733380819 18.3224612502 3 0.6855450397 18.6546294672 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.126743369930239 @@ 7 2 -198.664552155879250 @@ 7 3 -198.652345198143649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4812 % Double Excitation Contribution (+/-): 0.1634 % / 2.3554 % ||T1||/||T2|| : 6.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.973035 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0960 % Double Excitation Contribution (+/-): 0.6254 % / 7.2786 % ||T1||/||T2|| : 3.4135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.918703 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.237079 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.061886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2555 % Double Excitation Contribution (+/-): 2.2247 % / 58.5198 % ||T1||/||T2|| : 0.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.428094 | | 1 7 | 2 1 | 91 | | -0.209311 | | 5 3 | 1 1 | 39 | | 0.349667 | | 5 3 | 2 1 | 40 | | 0.157569 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.125308 Printed all double excitations greater than 0.155878 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4727367987 12.8638226595 2 0.7931789160 21.5834962294 3 0.7955755675 21.6487124345 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.865153439098947 @@ 8 2 -198.544711321839060 @@ 8 3 -198.542314670325396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1619 % Double Excitation Contribution : 99.8381 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.024719 | | 3 6 | 1 1 | 55 | | 0.024719 | | 6 3 | 1 1 | 32 | | 0.011408 | | 7 2 | 1 1 | 17 | | -0.011408 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692672 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008047 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5333 % Double Excitation Contribution : 5.4667 % ||T1||/||T2|| : 4.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.681714 | | 3 6 | 1 1 | 55 | | 0.681713 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.097950 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.097950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8978 % Double Excitation Contribution : 5.1022 % ||T1||/||T2|| : 4.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.682687 | | 3 6 | 1 1 | 55 | | -0.682687 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.098549 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.098549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045176 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4751152451 12.9285434773 2 0.7781707815 21.1751041159 3 0.7935012421 21.5922671702 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.862774992736064 @@ 8 2 -198.559719456312024 @@ 8 3 -198.544388995684471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6692 % Double Excitation Contribution (+/-): 0.1029 % / 99.2279 % ||T1||/||T2|| : 0.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.050803 | | 3 6 | 1 1 | 55 | | -0.050803 | | 6 3 | 1 1 | 32 | | 0.022126 | | 7 2 | 1 1 | 17 | | 0.022126 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690627 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.016360 Printed all double excitations greater than 0.199330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3062 % Double Excitation Contribution (+/-): 0.4515 % / 1.2423 % ||T1||/||T2|| : 7.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690173 | | 3 6 | 1 1 | 55 | | 0.690172 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.049548 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049548 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035274 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7335 % Double Excitation Contribution (+/-): 0.4730 % / 1.7935 % ||T1||/||T2|| : 6.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692323 | | 3 6 | 1 1 | 55 | | -0.692323 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.049457 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049457 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.034803 | | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.046048 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034803 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.046048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030110 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3378902377963016 Iter. 1: Coupled cluster CC3 energy : -199.3618329318068447 Iter. 2: Coupled cluster CC3 energy : -199.3599381476540486 Iter. 3: Coupled cluster CC3 energy : -199.3615892471063944 Iter. 4: Coupled cluster CC3 energy : -199.3617667211053686 Iter. 5: Coupled cluster CC3 energy : -199.3617449469870166 Iter. 6: Coupled cluster CC3 energy : -199.3617464422010812 Iter. 7: Coupled cluster CC3 energy : -199.3617494518282740 Iter. 8: Coupled cluster CC3 energy : -199.3617443645306651 Iter. 9: Coupled cluster CC3 energy : -199.3617455307409614 Iter. 10: Coupled cluster CC3 energy : -199.3617450115866347 Iter. 11: Coupled cluster CC3 energy : -199.3617453460885542 Iter. 12: Coupled cluster CC3 energy : -199.3617453504270713 CC3 energy converged to within 0.10D-07 is -199.361745350427 Final 2-norm of the CC vector function: 1.08237610D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total RSTAR energy: -199.3378902378 Total CC3 energy: -199.3617453504 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.825456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830574907 7.7023861331 2 0.2936018702 7.9893132946 3 0.6911183610 18.8062872555 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.078687859720873 @@ 1 2 -199.068143480234909 @@ 1 3 -198.670626989436840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0973 % Double Excitation Contribution : 99.9027 % ||T1||/||T2|| : 0.0312 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 | 55 | | 0.010665 | | 3 3 | 1 1 | 70 | | -0.010665 | | 6 6 | 1 1 | 113 | | -0.016152 | | 7 7 | 1 1 | 128 | | 0.016152 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603434 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603434 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.308557 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.308557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.006239 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2125 % Double Excitation Contribution : 99.7875 % ||T1||/||T2|| : 0.0461 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 | 55 | | -0.011978 | | 3 3 | 1 1 | 70 | | -0.011978 | | 5 5 | 1 1 | 85 | | -0.032075 | | 6 6 | 1 1 | 113 | | 0.016433 | | 7 7 | 1 1 | 128 | | 0.016433 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.586460 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586460 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.337274 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.337274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.009219 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1019 % Double Excitation Contribution : 81.8981 % ||T1||/||T2|| : 0.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.399256 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.626979 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.361206 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.361206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.085093 Printed all double excitations greater than 0.180995 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= 0.691118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287276 7.817165 2 0.297524 8.096028 3 0.696611 18.955745 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= 0.696611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287108 7.812601 2 0.297369 8.091835 3 0.696398 18.949945 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= 0.696398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287114 7.812772 2 0.297375 8.091994 3 0.696404 18.950126 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.665340995057051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0997 % Double Excitation Contribution : 99.9003 % ||T1||/||T2|| : 0.0316 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 | 55 | | 0.010868 | | 3 3 | 1 1 | 70 | | -0.010868 | | 6 6 | 1 1 | 113 | | -0.016380 | | 7 7 | 1 1 | 128 | | 0.016380 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.601829 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.601829 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.311166 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.311166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.006317 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2146 % Double Excitation Contribution : 99.7854 % ||T1||/||T2|| : 0.0464 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 | 55 | | -0.012158 | | 3 3 | 1 1 | 70 | | -0.012158 | | 5 5 | 1 1 | 85 | | -0.032047 | | 6 6 | 1 1 | 113 | | 0.016644 | | 7 7 | 1 1 | 128 | | 0.016644 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.585364 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585364 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.338813 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.338813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.009265 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8378 % Double Excitation Contribution : 81.1622 % ||T1||/||T2|| : 0.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.407184 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.636093 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.350012 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.350012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9030 Printed all single excitations greater than 0.086805 Printed all double excitations greater than 0.180180 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= 0.297375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298182 8.113944 2 0.307761 8.374596 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= 0.307761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297916 8.106707 2 0.307512 8.367836 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= 0.307512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297922 8.106874 2 0.307518 8.367995 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.054227200861192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution : 99.8939 % ||T1||/||T2|| : 0.0326 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 | 55 | | 0.011380 | | 3 3 | 1 1 | 70 | | -0.011380 | | 6 6 | 1 1 | 113 | | -0.016961 | | 7 7 | 1 1 | 128 | | 0.016961 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598097 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598097 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317144 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.006515 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2209 % Double Excitation Contribution : 99.7791 % ||T1||/||T2|| : 0.0471 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 | 55 | | -0.012623 | | 3 3 | 1 1 | 70 | | -0.012623 | | 5 5 | 1 1 | 85 | | -0.032076 | | 6 6 | 1 1 | 113 | | 0.017188 | | 7 7 | 1 1 | 128 | | 0.017188 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.582745 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582745 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342455 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.009401 Printed all double excitations greater than 0.199779 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298166 8.113520 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298160 8.113357 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.063584974513134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1062 % Double Excitation Contribution : 99.8938 % ||T1||/||T2|| : 0.0326 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 | 55 | | 0.011385 | | 3 3 | 1 1 | 70 | | -0.011385 | | 6 6 | 1 1 | 113 | | -0.016971 | | 7 7 | 1 1 | 128 | | 0.016971 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598055 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598055 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317202 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.006518 Printed all double excitations greater than 0.199894 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.861326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8189119074 22.2837265470 2 0.8402778814 22.8651242740 3 0.8575900223 23.3362115906 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.542833443003389 @@ 1 2 -198.521467469022667 @@ 1 3 -198.504155328156884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4426 % Double Excitation Contribution (+/-): 0.6302 % / 1.9273 % ||T1||/||T2|| : 6.1727 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 | 55 | | -0.508809 | | 3 3 | 1 1 | 70 | | -0.508809 | | 5 5 | 1 1 | 85 | | -0.375915 | | 6 6 | 1 1 | 113 | | -0.369994 | | 7 7 | 1 1 | 128 | | -0.369994 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037062 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037062 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060566 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0678 % Double Excitation Contribution (+/-): 1.0784 % / 3.8538 % ||T1||/||T2|| : 4.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.706745 | | 5 5 | 1 1 | 85 | | -0.614901 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057800 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057800 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064356 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055596 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4514 % Double Excitation Contribution (+/-): 25.2336 % / 61.3150 % ||T1||/||T2|| : 0.3942 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 | 55 | | 0.203372 | | 3 3 | 1 1 | 70 | | -0.203372 | | 6 6 | 1 1 | 113 | | 0.159134 | | 7 7 | 1 1 | 128 | | -0.159134 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.342244 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.346169 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.342244 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.346169 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.377203 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.377203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.073352 Printed all double excitations greater than 0.186063 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= 0.857590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818902 22.283469 2 0.840284 22.865291 3 0.857703 23.339298 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= 0.857703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818903 22.283477 2 0.840284 22.865286 3 0.857700 23.339217 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.504044892316898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4428 % Double Excitation Contribution (+/-): 0.6301 % / 1.9271 % ||T1||/||T2|| : 6.1730 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 | 55 | | -0.508821 | | 3 3 | 1 1 | 70 | | -0.508821 | | 5 5 | 1 1 | 85 | | -0.375834 | | 6 6 | 1 1 | 113 | | -0.370004 | | 7 7 | 1 1 | 128 | | -0.370004 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037063 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037063 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060564 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0676 % Double Excitation Contribution (+/-): 1.0784 % / 3.8540 % ||T1||/||T2|| : 4.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.706731 | | 5 5 | 1 1 | 85 | | -0.614946 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057803 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057803 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064360 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055598 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2859 % Double Excitation Contribution (+/-): 24.6145 % / 60.0996 % ||T1||/||T2|| : 0.4248 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 | 55 | | 0.218270 | | 3 3 | 1 1 | 70 | | -0.218270 | | 6 6 | 1 1 | 113 | | 0.167754 | | 7 7 | 1 1 | 128 | | -0.167754 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.337958 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.342850 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.337958 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.342850 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.373329 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.373329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.078194 Printed all double excitations greater than 0.184080 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= 0.840284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818923 22.284024 2 0.840399 22.868408 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= 0.840399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818923 22.284032 2 0.840398 22.868403 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 -198.521346985955716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4593 % Double Excitation Contribution (+/-): 0.6248 % / 1.9160 % ||T1||/||T2|| : 6.1934 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 | 55 | | -0.509054 | | 3 3 | 1 1 | 70 | | -0.509054 | | 5 5 | 1 1 | 85 | | -0.374814 | | 6 6 | 1 1 | 113 | | -0.370267 | | 7 7 | 1 1 | 128 | | -0.370267 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036967 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036967 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060429 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2118 % Double Excitation Contribution (+/-): 1.0357 % / 3.7525 % ||T1||/||T2|| : 4.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.708034 | | 5 5 | 1 1 | 85 | | -0.615298 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.056118 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.072529 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.056118 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.072529 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064367 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052416 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.053876 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.053876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043764 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.818923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818928 22.284160 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.542817518726281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4732 % Double Excitation Contribution (+/-): 0.6204 % / 1.9064 % ||T1||/||T2|| : 6.2109 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 | 55 | | -0.509246 | | 3 3 | 1 1 | 70 | | -0.509246 | | 5 5 | 1 1 | 85 | | -0.374076 | | 6 6 | 1 1 | 113 | | -0.370530 | | 7 7 | 1 1 | 128 | | -0.370530 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036849 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036849 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060295 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.807195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348129870 3.6684479862 2 0.6955621888 18.9272099623 3 0.7610521506 20.7092824725 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.226932363410583 @@ 2 2 -198.666183161594091 @@ 2 3 -198.600693199873319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8647 % Double Excitation Contribution : 11.1353 % ||T1||/||T2|| : 2.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.930867 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.188536 Printed all double excitations greater than 0.066739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3820 % Double Excitation Contribution : 92.6180 % ||T1||/||T2|| : 0.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.083461 | | 5 6 | 1 1 | 81 | | 0.242038 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.054340 Printed all double excitations greater than 0.192477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4714 % Double Excitation Contribution : 7.5286 % ||T1||/||T2|| : 3.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.334083 | | 5 6 | 2 1 | 82 | | 0.887879 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.065304 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135655 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 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= 0.761052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134963 3.672539 2 0.697059 18.967938 3 0.761063 20.709589 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.600681931822521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9055 % Double Excitation Contribution : 11.0945 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.931091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.188579 Printed all double excitations greater than 0.066617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3885 % Double Excitation Contribution : 92.6115 % ||T1||/||T2|| : 0.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.083940 | | 5 6 | 1 1 | 81 | | 0.241602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.054363 Printed all double excitations greater than 0.192470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5184 % Double Excitation Contribution : 7.4816 % ||T1||/||T2|| : 3.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.334145 | | 5 6 | 2 1 | 82 | | 0.888153 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.064872 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135160 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054705 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= 0.697059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135168 3.678110 2 0.699075 19.022785 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= 0.699075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135162 3.677954 2 0.699011 19.021057 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.662734357445714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9589 % Double Excitation Contribution : 11.0411 % ||T1||/||T2|| : 2.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.931384 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.280382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188636 Printed all double excitations greater than 0.066456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3999 % Double Excitation Contribution : 92.6001 % ||T1||/||T2|| : 0.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.084632 | | 5 6 | 1 1 | 81 | | 0.240999 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.910864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.054405 Printed all double excitations greater than 0.192458 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136804 3.722624 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136800 3.722516 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.224945384713635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3627 % Double Excitation Contribution : 10.6373 % ||T1||/||T2|| : 2.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.933585 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.274058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065230 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.787409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0967617034 2.6330198868 2 0.6350594242 17.2808459872 3 0.7350041648 20.0004807242 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.264983647073564 @@ 2 2 -198.726685926257204 @@ 2 3 -198.626741185631403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6249 % Double Excitation Contribution (+/-): 0.2177 % / 2.1574 % ||T1||/||T2|| : 6.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.113303 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.034040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9863 % Double Excitation Contribution (+/-): 3.9709 % / 81.0428 % ||T1||/||T2|| : 0.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.147577 | | 1 2 | 6 1 | 36 | | -0.086773 | | 5 6 | 1 1 | 81 | | 0.325537 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.861022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.077424 Printed all double excitations greater than 0.184406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3737 % Double Excitation Contribution (+/-): 0.4908 % / 2.1354 % ||T1||/||T2|| : 6.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.555400 | | 5 6 | 2 1 | 82 | | 0.798267 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060873 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041964 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035574 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032412 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= 0.735004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096893 2.636590 2 0.636823 17.328842 3 0.735025 20.001044 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.626720490231378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6345 % Double Excitation Contribution (+/-): 0.2174 % / 2.1481 % ||T1||/||T2|| : 6.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112988 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0051 % Double Excitation Contribution (+/-): 3.9712 % / 81.0238 % ||T1||/||T2|| : 0.4202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.148626 | | 1 2 | 6 1 | 36 | | -0.086939 | | 5 6 | 1 1 | 81 | | 0.325137 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.077473 Printed all double excitations greater than 0.184385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3905 % Double Excitation Contribution (+/-): 0.4877 % / 2.1218 % ||T1||/||T2|| : 6.1091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.555463 | | 5 6 | 2 1 | 82 | | 0.798388 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060384 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041811 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035394 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032308 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= 0.636823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097137 2.643224 2 0.639991 17.415044 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= 0.639991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097133 2.643119 2 0.639892 17.412336 Converged root to diff. 0.000100 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.721853766417439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6512 % Double Excitation Contribution (+/-): 0.2168 % / 2.1319 % ||T1||/||T2|| : 6.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972942 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112444 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0382 % Double Excitation Contribution (+/-): 3.9729 % / 80.9889 % ||T1||/||T2|| : 0.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 32 | | -0.150477 | | 1 2 | 6 1 | 36 | | -0.087224 | | 5 6 | 1 1 | 81 | | 0.324368 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.077558 Printed all double excitations greater than 0.184349 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098371 2.676817 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098371 2.676809 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 -199.263374410711577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7292 % Double Excitation Contribution (+/-): 0.2142 % / 2.0566 % ||T1||/||T2|| : 6.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.973434 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109875 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.807195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348129870 3.6684479862 2 0.6955621888 18.9272099623 3 0.7610521506 20.7092824725 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.226932363410555 @@ 3 2 -198.666183161594120 @@ 3 3 -198.600693199873291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8647 % Double Excitation Contribution : 11.1353 % ||T1||/||T2|| : 2.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.930867 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.188536 Printed all double excitations greater than 0.066739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3820 % Double Excitation Contribution : 92.6180 % ||T1||/||T2|| : 0.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.083461 | | 5 7 | 1 1 | 89 | | 0.242038 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.054340 Printed all double excitations greater than 0.192477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4714 % Double Excitation Contribution : 7.5286 % ||T1||/||T2|| : 3.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.334083 | | 5 7 | 2 1 | 90 | | 0.887879 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.065304 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135655 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 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= 0.761052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134963 3.672539 2 0.697059 18.967938 3 0.761063 20.709589 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.600681931822493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9055 % Double Excitation Contribution : 11.0945 % ||T1||/||T2|| : 2.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.931091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.188579 Printed all double excitations greater than 0.066617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3885 % Double Excitation Contribution : 92.6115 % ||T1||/||T2|| : 0.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.083940 | | 5 7 | 1 1 | 89 | | 0.241602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.054363 Printed all double excitations greater than 0.192470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5184 % Double Excitation Contribution : 7.4816 % ||T1||/||T2|| : 3.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.334145 | | 5 7 | 2 1 | 90 | | 0.888153 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.064872 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135160 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054705 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= 0.697059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135168 3.678110 2 0.699075 19.022785 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= 0.699075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135162 3.677954 2 0.699011 19.021057 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.662734357445743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9589 % Double Excitation Contribution : 11.0411 % ||T1||/||T2|| : 2.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.931384 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.280382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.188636 Printed all double excitations greater than 0.066456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3999 % Double Excitation Contribution : 92.6001 % ||T1||/||T2|| : 0.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.084632 | | 5 7 | 1 1 | 89 | | 0.240999 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.910864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.054405 Printed all double excitations greater than 0.192458 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136804 3.722624 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136800 3.722516 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.224945384713607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3627 % Double Excitation Contribution : 10.6373 % ||T1||/||T2|| : 2.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.933585 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.274058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065230 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.787409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0967617034 2.6330198868 2 0.6350594242 17.2808459872 3 0.7350041648 20.0004807242 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.264983647073535 @@ 3 2 -198.726685926257232 @@ 3 3 -198.626741185631374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6249 % Double Excitation Contribution (+/-): 0.2177 % / 2.1574 % ||T1||/||T2|| : 6.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972773 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.113303 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.034040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9863 % Double Excitation Contribution (+/-): 3.9709 % / 81.0428 % ||T1||/||T2|| : 0.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.147577 | | 1 3 | 6 1 | 44 | | -0.086773 | | 5 7 | 1 1 | 89 | | 0.325537 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.861022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.077424 Printed all double excitations greater than 0.184406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3737 % Double Excitation Contribution (+/-): 0.4908 % / 2.1354 % ||T1||/||T2|| : 6.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.555400 | | 5 7 | 2 1 | 90 | | 0.798267 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060873 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041964 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035574 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197356 Printed all double excitations greater than 0.032412 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= 0.735004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096893 2.636590 2 0.636823 17.328842 3 0.735025 20.001044 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.626720490231349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6345 % Double Excitation Contribution (+/-): 0.2174 % / 2.1481 % ||T1||/||T2|| : 6.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972834 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112988 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0051 % Double Excitation Contribution (+/-): 3.9712 % / 81.0238 % ||T1||/||T2|| : 0.4202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.148626 | | 1 3 | 6 1 | 44 | | -0.086939 | | 5 7 | 1 1 | 89 | | 0.325137 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.077473 Printed all double excitations greater than 0.184385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3905 % Double Excitation Contribution (+/-): 0.4877 % / 2.1218 % ||T1||/||T2|| : 6.1091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.555463 | | 5 7 | 2 1 | 90 | | 0.798388 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060384 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041811 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035394 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032308 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= 0.636823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097137 2.643224 2 0.639991 17.415044 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= 0.639991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097133 2.643119 2 0.639892 17.412336 Converged root to diff. 0.000100 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.721853766417468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6512 % Double Excitation Contribution (+/-): 0.2168 % / 2.1319 % ||T1||/||T2|| : 6.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972942 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112444 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0382 % Double Excitation Contribution (+/-): 3.9729 % / 80.9889 % ||T1||/||T2|| : 0.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 40 | | -0.150477 | | 1 3 | 6 1 | 44 | | -0.087224 | | 5 7 | 1 1 | 89 | | 0.324368 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.077558 Printed all double excitations greater than 0.184349 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098371 2.676817 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098371 2.676809 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 -199.263374410711549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7292 % Double Excitation Contribution (+/-): 0.2142 % / 2.0566 % ||T1||/||T2|| : 6.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.973434 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109875 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.886430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810436878 7.6475877696 2 0.6923112962 18.8387486748 3 0.8836188912 24.0444931429 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.080701662587870 @@ 4 2 -198.669434054191839 @@ 4 3 -198.478126459255151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution : 99.9499 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007630 | | 3 2 | 1 1 | 17 | | 0.007630 | | 6 7 | 1 1 | 70 | | -0.011577 | | 7 6 | 1 1 | 55 | | -0.011577 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872169 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.004476 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3228 % Double Excitation Contribution : 99.6772 % ||T1||/||T2|| : 0.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.035461 | | 3 2 | 1 1 | 17 | | 0.035461 | | 6 7 | 1 1 | 70 | | 0.015643 | | 7 6 | 1 1 | 55 | | 0.015643 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439287 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.011364 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0367 % Double Excitation Contribution : 9.9633 % ||T1||/||T2|| : 3.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.604566 | | 3 2 | 1 1 | 17 | | 0.604567 | | 6 7 | 1 1 | 70 | | 0.287600 | | 7 6 | 1 1 | 55 | | 0.287600 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077837 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077837 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147029 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.189775 Printed all double excitations greater than 0.063129 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= 0.883619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281138 7.650155 2 0.692522 18.844480 3 0.883621 24.044549 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.478124394377460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution : 99.9499 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007632 | | 3 2 | 1 1 | 17 | | 0.007632 | | 6 7 | 1 1 | 70 | | -0.011577 | | 7 6 | 1 1 | 55 | | -0.011577 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872120 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.004477 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3238 % Double Excitation Contribution : 99.6762 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.035514 | | 3 2 | 1 1 | 17 | | 0.035514 | | 6 7 | 1 1 | 70 | | 0.015668 | | 7 6 | 1 1 | 55 | | 0.015668 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439367 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.011380 Printed all double excitations greater than 0.199676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0391 % Double Excitation Contribution : 9.9609 % ||T1||/||T2|| : 3.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.604580 | | 3 2 | 1 1 | 17 | | 0.604580 | | 6 7 | 1 1 | 70 | | 0.287592 | | 7 6 | 1 1 | 55 | | 0.287593 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077829 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077829 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147006 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.189778 Printed all double excitations greater than 0.063122 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= 0.692522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287231 7.815967 2 0.705864 19.207533 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= 0.705864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286825 7.804913 2 0.704990 19.183745 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= 0.704990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286852 7.805640 2 0.705047 19.185313 Converged root to diff. -0.000058 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.656698031722129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0519 % Double Excitation Contribution : 99.9481 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007845 | | 3 2 | 1 1 | 17 | | 0.007845 | | 6 7 | 1 1 | 70 | | -0.011809 | | 7 6 | 1 1 | 55 | | -0.011809 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.869049 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.448940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.004556 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3878 % Double Excitation Contribution : 99.6122 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.038806 | | 3 2 | 1 1 | 17 | | 0.038806 | | 6 7 | 1 1 | 70 | | 0.017728 | | 7 6 | 1 1 | 55 | | 0.017728 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.443184 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.012456 Printed all double excitations greater than 0.199612 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298447 8.121166 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298154 8.113177 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298161 8.113380 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.063584109212570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0554 % Double Excitation Contribution : 99.9446 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.008227 | | 3 2 | 1 1 | 17 | | 0.008227 | | 6 7 | 1 1 | 70 | | -0.012256 | | 7 6 | 1 1 | 55 | | -0.012256 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.863720 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.458220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.004708 Printed all double excitations greater than 0.199945 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.868457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654811739 7.2241102247 2 0.6167449506 16.7824838096 3 0.8534067024 23.2223776667 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.096264176483118 @@ 4 2 -198.745000399852273 @@ 4 3 -198.508338648015183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1854 % Double Excitation Contribution (+/-): 0.1038 % / 99.7108 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013031 | | 3 2 | 1 1 | 17 | | 0.013032 | | 6 7 | 1 1 | 70 | | 0.022899 | | 6 7 | 2 1 | 71 | | 0.009108 | | 7 6 | 1 1 | 55 | | -0.022900 | | 7 6 | 2 1 | 56 | | -0.009108 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.905137 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008613 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7145 % Double Excitation Contribution (+/-): 0.1041 % / 99.1814 % ||T1||/||T2|| : 0.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.053559 | | 3 2 | 1 1 | 17 | | 0.053560 | | 6 7 | 1 1 | 70 | | -0.018157 | | 7 6 | 1 1 | 55 | | 0.018156 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364350 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.899167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.016906 Printed all double excitations greater than 0.199284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1058 % Double Excitation Contribution (+/-): 5.2440 % / 93.6502 % ||T1||/||T2|| : 0.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.056722 | | 3 2 | 1 1 | 17 | | 0.056761 | | 6 7 | 1 1 | 70 | | -0.047004 | | 7 6 | 1 1 | 55 | | 0.047045 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428490 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428343 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.205386 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483266 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.021032 Printed all double excitations greater than 0.198891 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= 0.853407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266044 7.239424 2 0.617850 16.812541 3 0.853904 23.235911 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= 0.853904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266025 7.238921 2 0.617813 16.811560 3 0.853888 23.235471 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.507857476248120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 0.1037 % / 99.7102 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013064 | | 3 2 | 1 1 | 17 | | 0.013063 | | 6 7 | 1 1 | 70 | | 0.022949 | | 6 7 | 2 1 | 71 | | 0.009109 | | 7 6 | 1 1 | 55 | | -0.022949 | | 7 6 | 2 1 | 56 | | -0.009109 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.904783 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008628 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7231 % Double Excitation Contribution (+/-): 0.1041 % / 99.1728 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.053876 | | 3 2 | 1 1 | 17 | | 0.053876 | | 6 7 | 1 1 | 70 | | -0.018362 | | 7 6 | 1 1 | 55 | | 0.018362 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364993 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.898723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.017008 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1416 % Double Excitation Contribution (+/-): 5.1955 % / 93.6629 % ||T1||/||T2|| : 0.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.057783 | | 3 2 | 1 1 | 17 | | 0.057829 | | 6 7 | 1 1 | 70 | | -0.047610 | | 7 6 | 1 1 | 55 | | 0.047616 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428893 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428761 | | 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.204303 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483098 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.021369 Printed all double excitations greater than 0.198855 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= 0.617813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274229 7.462143 2 0.633709 17.244108 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= 0.633709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273710 7.448038 2 0.632717 17.217113 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= 0.632717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273743 7.448920 2 0.632779 17.218792 Converged root to diff. -0.000062 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.728966362560385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1948 % Double Excitation Contribution (+/-): 0.1030 % / 99.7022 % ||T1||/||T2|| : 0.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013528 | | 3 2 | 1 1 | 17 | | 0.013528 | | 6 7 | 1 1 | 70 | | 0.023584 | | 6 7 | 2 1 | 71 | | 0.009129 | | 7 6 | 1 1 | 55 | | -0.023584 | | 7 6 | 2 1 | 56 | | -0.009129 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.899992 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.379434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.008828 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8575 % Double Excitation Contribution (+/-): 0.1036 % / 99.0389 % ||T1||/||T2|| : 0.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.058557 | | 3 2 | 1 1 | 17 | | 0.058557 | | 6 7 | 1 1 | 70 | | -0.021441 | | 7 6 | 1 1 | 55 | | 0.021441 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.373535 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.892707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.018520 Printed all double excitations greater than 0.199141 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284477 7.741009 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284182 7.732985 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284190 7.733205 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.077555280202148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2066 % Double Excitation Contribution (+/-): 0.1021 % / 99.6913 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.014135 | | 3 2 | 1 1 | 17 | | 0.014135 | | 6 7 | 1 1 | 70 | | 0.024410 | | 6 7 | 2 1 | 71 | | 0.009156 | | 7 6 | 1 1 | 55 | | -0.024410 | | 7 6 | 2 1 | 56 | | -0.009156 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.894132 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.391893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.009090 Printed all double excitations greater than 0.199793 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4987989044 13.5730086300 2 0.6522856920 17.7495965789 3 0.7182724606 19.5451878932 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.862946446070339 @@ 5 2 -198.709459658454705 @@ 5 3 -198.643472889814831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4750 % Double Excitation Contribution : 7.5250 % ||T1||/||T2|| : 3.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.195880 | | 3 7 | 1 1 | 129 | | 0.195880 | | 5 1 | 1 2 | 29 | | 0.902891 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115419 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.121757 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.121757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3880 % Double Excitation Contribution : 99.6120 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.039624 | | 3 7 | 1 1 | 129 | | -0.039624 | | 6 2 | 1 1 | 57 | | 0.015804 | | 7 3 | 1 1 | 72 | | -0.015804 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.685590 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.685590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.012458 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1945 % Double Excitation Contribution : 94.8055 % ||T1||/||T2|| : 0.2341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.167691 | | 5 1 | 1 2 | 29 | | 0.148870 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.656190 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.656190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.045583 Printed all double excitations greater than 0.194736 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= 0.718272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500507 13.619477 2 0.663039 18.042208 3 0.727525 19.796965 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= 0.727525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500402 13.616628 2 0.662381 18.024307 3 0.726958 19.781544 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= 0.726958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500408 13.616789 2 0.662422 18.025409 3 0.726993 19.782493 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.634752086599320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6308 % Double Excitation Contribution : 7.3692 % ||T1||/||T2|| : 3.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.198469 | | 3 7 | 1 1 | 129 | | 0.198469 | | 5 1 | 1 2 | 29 | | 0.902390 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115906 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.118243 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.118243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4697 % Double Excitation Contribution : 99.5303 % ||T1||/||T2|| : 0.0687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.044036 | | 3 7 | 1 1 | 129 | | -0.044036 | | 6 2 | 1 1 | 57 | | 0.016812 | | 7 3 | 1 1 | 72 | | -0.016812 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.684448 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.684448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.013708 Printed all double excitations greater than 0.199530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1407 % Double Excitation Contribution : 94.8593 % ||T1||/||T2|| : 0.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.170861 | | 5 1 | 1 2 | 29 | | 0.143144 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655578 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.045346 Printed all double excitations greater than 0.194791 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= 0.662422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501116 13.636055 2 0.666923 18.147906 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= 0.666923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501067 13.634739 2 0.666616 18.139540 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= 0.666616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501071 13.634822 2 0.666637 18.140113 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.695108436893946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6949 % Double Excitation Contribution : 7.3051 % ||T1||/||T2|| : 3.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.199538 | | 3 7 | 1 1 | 129 | | 0.199538 | | 5 1 | 1 2 | 29 | | 0.902176 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116089 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.116783 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.116783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5081 % Double Excitation Contribution : 99.4919 % ||T1||/||T2|| : 0.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.045969 | | 3 7 | 1 1 | 129 | | -0.045969 | | 6 2 | 1 1 | 57 | | 0.017245 | | 7 3 | 1 1 | 72 | | -0.017245 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.683953 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.683953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.014256 Printed all double excitations greater than 0.199491 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502734 13.680080 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502719 13.679684 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.859026211346958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.202142 | | 3 7 | 1 1 | 129 | | 0.202142 | | 5 1 | 1 2 | 29 | | 0.901578 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116485 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.113450 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.113450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053518 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.476926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2076216739 5.6496731389 2 0.3303014113 8.9879586079 3 0.3325150520 9.0481948343 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.154123676525074 @@ 5 2 -199.031443939129559 @@ 5 3 -199.029230298472385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.1234 % / 0.4986 % ||T1||/||T2|| : 12.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978120 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003303 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009081 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010514 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006452 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010759 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005745 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004501 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008504 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007210 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010115 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004196 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010420 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005426 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005426 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008825 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010066 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011302 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004006 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006214 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004568 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003530 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008504 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012198 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005017 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004439 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003530 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006458 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004331 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003799 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003421 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004477 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005623 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003336 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003799 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003421 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004477 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005623 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003336 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003321 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005494 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003187 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003171 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003258 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003321 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005494 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003187 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003724 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003731 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003519 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003288 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004180 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003731 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003519 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003288 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004180 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003898 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004403 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003286 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004530 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004391 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005743 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003604 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004100 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006059 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009255 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003286 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004530 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004391 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005743 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003604 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006059 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009255 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004100 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007921 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004284 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004768 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003901 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009956 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003734 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004177 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011671 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004753 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004224 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005639 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003352 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007921 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004284 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004768 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003901 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009956 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003734 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004177 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011671 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004753 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004224 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005639 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2895 % Double Excitation Contribution (+/-): 0.0961 % / 99.6144 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.030598 | | 3 7 | 1 1 | 129 | | 0.030598 | | 6 2 | 1 1 | 57 | | 0.016741 | | 7 3 | 1 1 | 72 | | -0.016741 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691068 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.691068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.010761 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7399 % Double Excitation Contribution (+/-): 0.0927 % / 99.1674 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.030693 | | 3 7 | 1 1 | 129 | | -0.030693 | | 5 1 | 1 2 | 29 | | -0.064637 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689453 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.017204 Printed all double excitations greater than 0.199259 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= 0.332515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207853 5.655966 2 0.333635 9.078680 3 0.335832 9.138466 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= 0.335832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207849 5.655858 2 0.333561 9.076661 3 0.335759 9.136458 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.025986696726051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3809 % Double Excitation Contribution (+/-): 0.1231 % / 0.4959 % ||T1||/||T2|| : 12.6700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2966 % Double Excitation Contribution (+/-): 0.0957 % / 99.6077 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.031067 | | 3 7 | 1 1 | 129 | | 0.031067 | | 6 2 | 1 1 | 57 | | 0.016915 | | 7 3 | 1 1 | 72 | | -0.016915 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010893 Printed all double excitations greater than 0.199703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7292 % Double Excitation Contribution (+/-): 0.0923 % / 99.1785 % ||T1||/||T2|| : 0.0857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.031190 | | 3 7 | 1 1 | 129 | | -0.031190 | | 5 1 | 1 2 | 29 | | -0.063226 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689442 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.017079 Printed all double excitations greater than 0.199269 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= 0.333561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207852 5.655931 2 0.333612 9.078044 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.028133377446409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3809 % Double Excitation Contribution (+/-): 0.1231 % / 0.4959 % ||T1||/||T2|| : 12.6700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2966 % Double Excitation Contribution (+/-): 0.0957 % / 99.6077 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.031067 | | 3 7 | 1 1 | 129 | | 0.031067 | | 6 2 | 1 1 | 57 | | 0.016915 | | 7 3 | 1 1 | 72 | | -0.016915 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010893 Printed all double excitations greater than 0.199703 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208042 5.661100 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208041 5.661094 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.153703954832110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3826 % Double Excitation Contribution (+/-): 0.1229 % / 0.4945 % ||T1||/||T2|| : 12.6869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.978126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009041 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010466 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006438 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010740 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005740 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004498 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008481 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007170 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010095 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004190 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010391 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004240 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005388 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003149 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005388 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003149 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008801 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010031 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011284 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004002 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006209 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004564 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008481 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012118 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004991 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004425 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006436 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004321 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003761 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003415 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004444 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005584 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003329 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003761 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003415 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004444 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005584 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003329 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003318 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005484 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003185 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003178 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003194 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003318 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005484 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003185 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003388 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003513 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003285 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004190 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003388 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003513 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003285 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004190 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003906 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004405 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003260 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004516 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004383 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005755 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003598 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003526 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006038 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009226 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003260 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004516 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004383 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005755 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003598 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003526 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006038 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009226 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007865 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004278 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004749 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003891 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009884 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003732 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004146 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011308 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004657 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004194 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005621 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003345 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007865 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004278 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004749 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003891 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009884 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003732 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004146 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011308 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004657 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004194 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005621 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.755880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164969977 5.8911829857 2 0.6127408416 16.6735264621 3 0.6896401057 18.7660618842 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.145248352690231 @@ 6 2 -198.749004508821059 @@ 6 3 -198.672105244677255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6886 % Double Excitation Contribution : 22.3114 % ||T1||/||T2|| : 1.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.870565 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.428236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.176282 Printed all double excitations greater than 0.094470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9963 % Double Excitation Contribution : 83.0037 % ||T1||/||T2|| : 0.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.092329 | | 5 2 | 1 1 | 31 | | 0.390312 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.082453 Printed all double excitations greater than 0.182213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0903 % Double Excitation Contribution : 7.9097 % ||T1||/||T2|| : 3.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.945886 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.168764 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057821 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059650 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056248 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= 0.689640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216875 5.901470 2 0.614743 16.728018 3 0.689584 18.764547 Converged root to diff. 0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.672160914158439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8589 % Double Excitation Contribution : 22.1411 % ||T1||/||T2|| : 1.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.871536 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.426353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.176475 Printed all double excitations greater than 0.094109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9331 % Double Excitation Contribution : 83.0669 % ||T1||/||T2|| : 0.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.093048 | | 5 2 | 1 1 | 31 | | 0.389260 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.082300 Printed all double excitations greater than 0.182282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1542 % Double Excitation Contribution : 7.8458 % ||T1||/||T2|| : 3.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.946201 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.167814 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057526 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059395 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056021 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= 0.614743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217290 5.912761 2 0.616928 16.787475 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= 0.616928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217278 5.912449 2 0.616866 16.785768 Converged root to diff. 0.000063 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.744879698918481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0379 % Double Excitation Contribution : 21.9621 % ||T1||/||T2|| : 1.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.872556 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.424373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.176678 Printed all double excitations greater than 0.093728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8682 % Double Excitation Contribution : 83.1318 % ||T1||/||T2|| : 0.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.093921 | | 5 2 | 1 1 | 31 | | 0.388134 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.082142 Printed all double excitations greater than 0.182353 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219298 5.967395 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219287 5.967115 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.142457890948208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8810 % Double Excitation Contribution : 21.1190 % ||T1||/||T2|| : 1.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.877345 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.414910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.177630 Printed all double excitations greater than 0.091911 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.685545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019170161 5.4944415048 2 0.5331687706 14.5082602668 3 0.6740869801 18.3428398063 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.159828334285407 @@ 6 2 -198.828576579782180 @@ 6 3 -198.687658370333565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4539 % Double Excitation Contribution (+/-): 0.1634 % / 4.3827 % ||T1||/||T2|| : 4.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.962598 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0817 % Double Excitation Contribution (+/-): 2.5562 % / 65.3621 % ||T1||/||T2|| : 0.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.156696 | | 5 2 | 1 1 | 31 | | 0.522785 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113281 Printed all double excitations greater than 0.164825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3768 % Double Excitation Contribution (+/-): 0.6946 % / 1.9287 % ||T1||/||T2|| : 6.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964757 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083403 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 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= 0.674087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201962 5.495678 2 0.533538 14.518314 3 0.674072 18.342442 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.687672977308779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4615 % Double Excitation Contribution (+/-): 0.1633 % / 4.3752 % ||T1||/||T2|| : 4.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.962641 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0664 % Double Excitation Contribution (+/-): 2.5566 % / 65.3770 % ||T1||/||T2|| : 0.6870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.156875 | | 5 2 | 1 1 | 31 | | 0.522567 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113254 Printed all double excitations greater than 0.164844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3795 % Double Excitation Contribution (+/-): 0.6936 % / 1.9269 % ||T1||/||T2|| : 6.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.964783 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083353 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032376 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= 0.533538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202507 5.510504 2 0.537932 14.637887 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= 0.537932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202496 5.510201 2 0.537801 14.634315 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= 0.537801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202496 5.510207 2 0.537805 14.634418 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.823940350851785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5475 % Double Excitation Contribution (+/-): 0.1632 % / 4.2893 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.963116 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.182851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9111 % Double Excitation Contribution (+/-): 2.5547 % / 65.5342 % ||T1||/||T2|| : 0.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.159655 | | 5 2 | 1 1 | 31 | | 0.519953 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.767425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.112980 Printed all double excitations greater than 0.165032 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203689 5.542648 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203689 5.542656 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.158056500146387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7247 % Double Excitation Contribution (+/-): 0.1631 % / 4.1123 % ||T1||/||T2|| : 4.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 31 | | 0.964092 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.178314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.041354 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.755880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164969977 5.8911829857 2 0.6127408416 16.6735264621 3 0.6896401057 18.7660618842 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.145248352690231 @@ 7 2 -198.749004508821031 @@ 7 3 -198.672105244677226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6886 % Double Excitation Contribution : 22.3114 % ||T1||/||T2|| : 1.8660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.870565 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.428236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.176282 Printed all double excitations greater than 0.094470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9963 % Double Excitation Contribution : 83.0037 % ||T1||/||T2|| : 0.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.092329 | | 5 3 | 1 1 | 39 | | 0.390312 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.082453 Printed all double excitations greater than 0.182213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0903 % Double Excitation Contribution : 7.9097 % ||T1||/||T2|| : 3.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.945886 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.168764 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057821 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059650 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056248 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= 0.689640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216875 5.901470 2 0.614743 16.728018 3 0.689584 18.764547 Converged root to diff. 0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.672160914158411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8589 % Double Excitation Contribution : 22.1411 % ||T1||/||T2|| : 1.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.871536 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.426353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.176475 Printed all double excitations greater than 0.094109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9331 % Double Excitation Contribution : 83.0669 % ||T1||/||T2|| : 0.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.093048 | | 5 3 | 1 1 | 39 | | 0.389260 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.082300 Printed all double excitations greater than 0.182282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1542 % Double Excitation Contribution : 7.8458 % ||T1||/||T2|| : 3.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.946201 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.167814 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057526 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059395 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056021 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= 0.614743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217290 5.912761 2 0.616928 16.787475 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= 0.616928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217278 5.912449 2 0.616866 16.785768 Converged root to diff. 0.000063 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.744879698918453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0379 % Double Excitation Contribution : 21.9621 % ||T1||/||T2|| : 1.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.872556 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.424373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.176678 Printed all double excitations greater than 0.093728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8682 % Double Excitation Contribution : 83.1318 % ||T1||/||T2|| : 0.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.093921 | | 5 3 | 1 1 | 39 | | 0.388134 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.082142 Printed all double excitations greater than 0.182353 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219298 5.967395 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219287 5.967115 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.142457890948236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8810 % Double Excitation Contribution : 21.1190 % ||T1||/||T2|| : 1.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.877345 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.414910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.177630 Printed all double excitations greater than 0.091911 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.685545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019170161 5.4944415048 2 0.5331687706 14.5082602668 3 0.6740869801 18.3428398063 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.159828334285407 @@ 7 2 -198.828576579782151 @@ 7 3 -198.687658370333537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4539 % Double Excitation Contribution (+/-): 0.1634 % / 4.3827 % ||T1||/||T2|| : 4.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.962598 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0817 % Double Excitation Contribution (+/-): 2.5562 % / 65.3621 % ||T1||/||T2|| : 0.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.156696 | | 5 3 | 1 1 | 39 | | 0.522785 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113281 Printed all double excitations greater than 0.164825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3768 % Double Excitation Contribution (+/-): 0.6946 % / 1.9287 % ||T1||/||T2|| : 6.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964757 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083403 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 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= 0.674087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201962 5.495678 2 0.533538 14.518314 3 0.674072 18.342442 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.687672977308750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4615 % Double Excitation Contribution (+/-): 0.1633 % / 4.3752 % ||T1||/||T2|| : 4.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.962641 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0664 % Double Excitation Contribution (+/-): 2.5566 % / 65.3770 % ||T1||/||T2|| : 0.6870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.156875 | | 5 3 | 1 1 | 39 | | 0.522567 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113254 Printed all double excitations greater than 0.164844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3795 % Double Excitation Contribution (+/-): 0.6936 % / 1.9269 % ||T1||/||T2|| : 6.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.964783 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083353 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032376 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= 0.533538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202507 5.510504 2 0.537932 14.637887 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= 0.537932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202496 5.510201 2 0.537801 14.634315 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= 0.537801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202496 5.510207 2 0.537805 14.634418 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.823940350851757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5475 % Double Excitation Contribution (+/-): 0.1632 % / 4.2893 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.963116 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.182851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9111 % Double Excitation Contribution (+/-): 2.5547 % / 65.5342 % ||T1||/||T2|| : 0.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.159655 | | 5 3 | 1 1 | 39 | | 0.519953 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.767425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.112980 Printed all double excitations greater than 0.165032 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203689 5.542648 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203689 5.542656 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.158056500146415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7247 % Double Excitation Contribution (+/-): 0.1631 % / 4.1123 % ||T1||/||T2|| : 4.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 39 | | 0.964092 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.178314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.041354 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.795576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3195953621 8.6966321894 2 0.6574006351 17.8887812610 3 0.7932438206 21.5852623732 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.042149988342118 @@ 8 2 -198.704344715348896 @@ 8 3 -198.568501529875277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0664 % Double Excitation Contribution : 99.9336 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.014374 | | 3 6 | 1 1 | 55 | | 0.014374 | | 6 3 | 1 1 | 32 | | 0.008288 | | 7 2 | 1 1 | 17 | | -0.008288 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.005153 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4260 % Double Excitation Contribution : 99.5740 % ||T1||/||T2|| : 0.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.041721 | | 3 6 | 1 1 | 55 | | -0.041721 | | 6 3 | 1 1 | 32 | | -0.016307 | | 7 2 | 1 1 | 17 | | -0.016307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685020 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.013054 Printed all double excitations greater than 0.199574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1453 % Double Excitation Contribution : 7.8547 % ||T1||/||T2|| : 3.4251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.673406 | | 3 6 | 1 1 | 55 | | 0.673406 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123577 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056052 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319658 8.698349 2 0.657575 17.893538 3 0.793244 21.585258 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.568501705554723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0664 % Double Excitation Contribution : 99.9336 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.014374 | | 3 6 | 1 1 | 55 | | 0.014374 | | 6 3 | 1 1 | 32 | | 0.008288 | | 7 2 | 1 1 | 17 | | -0.008288 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.005153 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4274 % Double Excitation Contribution : 99.5726 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.041798 | | 3 6 | 1 1 | 55 | | -0.041798 | | 6 3 | 1 1 | 32 | | -0.016318 | | 7 2 | 1 1 | 17 | | -0.016318 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685005 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.013075 Printed all double excitations greater than 0.199572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1467 % Double Excitation Contribution : 7.8533 % ||T1||/||T2|| : 3.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.673412 | | 3 6 | 1 1 | 55 | | 0.673412 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123561 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056047 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= 0.657575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323229 8.795504 2 0.667253 18.156880 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= 0.667253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322981 8.788753 2 0.666593 18.138929 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= 0.666593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322998 8.789214 2 0.666639 18.140159 Converged root to diff. -0.000045 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.695106748119287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0682 % Double Excitation Contribution : 99.9318 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.014635 | | 3 6 | 1 1 | 55 | | 0.014635 | | 6 3 | 1 1 | 32 | | 0.008376 | | 7 2 | 1 1 | 17 | | -0.008376 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692206 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.005224 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5081 % Double Excitation Contribution : 99.4919 % ||T1||/||T2|| : 0.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.045971 | | 3 6 | 1 1 | 55 | | -0.045971 | | 6 3 | 1 1 | 32 | | -0.017239 | | 7 2 | 1 1 | 17 | | -0.017239 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.683956 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.014256 Printed all double excitations greater than 0.199491 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331257 9.013963 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331071 9.008895 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331075 9.009010 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.030670318664392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0726 % Double Excitation Contribution : 99.9274 % ||T1||/||T2|| : 0.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.015232 | | 3 6 | 1 1 | 55 | | 0.015232 | | 6 3 | 1 1 | 32 | | 0.008582 | | 7 2 | 1 1 | 17 | | -0.008582 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692055 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.005389 Printed all double excitations greater than 0.199927 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.793501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3223106123 8.7705179068 2 0.5683023176 15.4642927113 3 0.7777875858 21.1646768318 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.039434738107303 @@ 8 2 -198.793443032840145 @@ 8 3 -198.583957764595937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2720 % Double Excitation Contribution (+/-): 0.0972 % / 99.6308 % ||T1||/||T2|| : 0.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.029390 | | 3 6 | 1 1 | 55 | | -0.029390 | | 6 3 | 1 1 | 32 | | 0.016355 | | 7 2 | 1 1 | 17 | | 0.016355 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691266 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.010431 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6621 % Double Excitation Contribution (+/-): 0.1121 % / 99.2258 % ||T1||/||T2|| : 0.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.048298 | | 3 6 | 1 1 | 55 | | 0.048298 | | 6 3 | 1 1 | 32 | | -0.024220 | | 7 2 | 1 1 | 17 | | 0.024220 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684882 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.016274 Printed all double excitations greater than 0.199337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5224 % Double Excitation Contribution (+/-): 0.6344 % / 1.8433 % ||T1||/||T2|| : 6.2739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687516 | | 3 6 | 1 1 | 55 | | 0.687516 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061813 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061813 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042916 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031481 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= 0.777788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322732 8.781977 2 0.569530 15.497711 3 0.777771 21.164221 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.583974500627050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2730 % Double Excitation Contribution (+/-): 0.0971 % / 99.6299 % ||T1||/||T2|| : 0.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.029456 | | 3 6 | 1 1 | 55 | | -0.029456 | | 6 3 | 1 1 | 32 | | 0.016378 | | 7 2 | 1 1 | 17 | | 0.016378 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691259 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010450 Printed all double excitations greater than 0.199727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6719 % Double Excitation Contribution (+/-): 0.1120 % / 99.2161 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.048710 | | 3 6 | 1 1 | 55 | | 0.048710 | | 6 3 | 1 1 | 32 | | -0.024370 | | 7 2 | 1 1 | 17 | | 0.024370 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684746 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.016394 Printed all double excitations greater than 0.199327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5262 % Double Excitation Contribution (+/-): 0.6333 % / 1.8405 % ||T1||/||T2|| : 6.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687540 | | 3 6 | 1 1 | 55 | | 0.687540 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061760 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061760 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042877 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031457 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= 0.569530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328067 8.927144 2 0.584563 15.906768 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= 0.584563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327696 8.917064 2 0.583550 15.879208 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= 0.583550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327721 8.917742 2 0.583618 15.881060 Converged root to diff. -0.000068 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.778127098290128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2841 % Double Excitation Contribution (+/-): 0.0964 % / 99.6195 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.030228 | | 3 6 | 1 1 | 55 | | -0.030228 | | 6 3 | 1 1 | 32 | | 0.016624 | | 7 2 | 1 1 | 17 | | 0.016624 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691127 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.010660 Printed all double excitations greater than 0.199716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8083 % Double Excitation Contribution (+/-): 0.1118 % / 99.0799 % ||T1||/||T2|| : 0.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.054290 | | 3 6 | 1 1 | 55 | | 0.054290 | | 6 3 | 1 1 | 32 | | -0.026069 | | 7 2 | 1 1 | 17 | | 0.026069 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.683150 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.683150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.017981 Printed all double excitations greater than 0.199190 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333743 9.081605 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333608 9.077944 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333611 9.078026 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.028134036712231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2969 % Double Excitation Contribution (+/-): 0.0957 % / 99.6074 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.031090 | | 3 6 | 1 1 | 55 | | -0.031090 | | 6 3 | 1 1 | 32 | | 0.016917 | | 7 2 | 1 1 | 17 | | 0.016917 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690991 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010898 Printed all double excitations greater than 0.199703 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7566755134 Total MP2 energy: -199.3389130239 Total CC2 energy: -199.3488973343 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8731504 | 23.75963 | 191634.369 | 93.30 | | ^1Ag | 2 | 0.8736111 | 23.77217 | 191735.482 | 93.62 | | ^1Ag | 3 | 0.8888012 | 24.18551 | 195069.311 | 93.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8202330 | 22.31967 | 180020.326 | 98.56 | | ^3Ag | 2 | 0.8541871 | 23.24361 | 187472.399 | 98.72 | | ^3Ag | 3 | 0.8552619 | 23.27286 | 187708.280 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 | | ^1B3u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 | | ^1B3u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 | | ^3B3u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 | | ^3B3u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 | | ^1B2u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 | | ^1B2u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 | | ^3B2u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 | | ^3B2u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8731503 | 23.75963 | 191634.349 | 92.74 | | ^1B1g | 2 | 0.8746176 | 23.79956 | 191956.372 | 93.25 | | ^1B1g | 3 | 0.8978261 | 24.43109 | 197050.050 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8552617 | 23.27285 | 187708.238 | 98.00 | | ^3B1g | 2 | 0.8744844 | 23.79593 | 191927.148 | 97.15 | | ^3B1g | 3 | 0.8920805 | 24.27474 | 195789.029 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5184211 | 14.10696 | 113780.284 | 96.57 | | ^1B1u | 2 | 0.7740420 | 21.06275 | 169882.573 | 93.85 | | ^1B1u | 3 | 0.8303990 | 22.59631 | 182251.511 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2173946 | 5.91561 | 47712.609 | 99.51 | | ^3B1u | 2 | 0.7403474 | 20.14588 | 162487.472 | 97.99 | | ^3B1u | 3 | 0.7613742 | 20.71805 | 167102.324 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 | | ^1B2g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 | | ^1B2g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 | | ^3B2g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 | | ^3B2g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 | | ^1B3g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 | | ^1B3g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 | | ^3B3g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 | | ^3B3g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7740423 | 21.06276 | 169882.648 | 93.85 | | ^1Au | 2 | 0.7756095 | 21.10541 | 170226.617 | 94.02 | | ^1Au | 3 | 0.9959227 | 27.10044 | 218579.769 | 92.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7613764 | 20.71811 | 167102.808 | 97.70 | | ^3Au | 2 | 0.7757509 | 21.10926 | 170257.649 | 97.49 | | ^3Au | 3 | 0.9876061 | 26.87413 | 216754.487 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4757468965 2 ^1Ag -198.4752861914 3 ^1Ag -198.4600961461 1 ^3Ag -198.5286643693 2 ^3Ag -198.4947102266 3 ^3Ag -198.4936354751 1 ^1B3u -199.2030911999 2 ^1B3u -198.6050741936 3 ^1B3u -198.5745024450 1 ^3B3u -199.2462382109 2 ^3B3u -198.6203821143 3 ^3B3u -198.5898415514 1 ^1B2u -199.2030911999 2 ^1B2u -198.6050741936 3 ^1B2u -198.5745024450 1 ^3B2u -199.2462382109 2 ^3B2u -198.6203821143 3 ^3B2u -198.5898415514 1 ^1B1g -198.4757469874 2 ^1B1g -198.4742797407 3 ^1B1g -198.4510712366 1 ^3B1g -198.4936356645 2 ^3B1g -198.4744128973 3 ^3B1g -198.4568168709 1 ^1B1u -198.8304762096 2 ^1B1u -198.5748553690 3 ^1B1u -198.5184983413 1 ^3B1u -199.1315026901 2 ^3B1u -198.6085499326 3 ^3B1u -198.5875231193 1 ^1B2g -199.0970208682 2 ^1B2g -198.6797982025 3 ^1B2g -198.5057218523 1 ^3B2g -199.1294063323 2 ^3B2g -198.6922471508 3 ^3B2g -198.5149139658 1 ^1B3g -199.0970208682 2 ^1B3g -198.6797982025 3 ^1B3g -198.5057218523 1 ^3B3g -199.1294063323 2 ^3B3g -198.6922471508 3 ^3B3g -198.5149139658 1 ^1Au -198.5748550297 2 ^1Au -198.5732877894 3 ^1Au -198.3529746162 1 ^3Au -198.5875209113 2 ^3Au -198.5731463985 3 ^3Au -198.3612912140 Total SCF energy: -198.7566755134 Total RSTAR energy: -199.3488973343 Total CCSD energy: -199.3378902378 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4465587 | 12.15148 | 98008.301 | 0.21 | | ^1Ag | 2 | 0.4520393 | 12.30062 | 99211.161 | 0.39 | | ^1Ag | 3 | 0.8254555 | 22.46179 | 181166.550 | 47.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8201311 | 22.31690 | 179997.962 | 98.55 | | ^3Ag | 2 | 0.8461805 | 23.02574 | 185715.144 | 98.31 | | ^3Ag | 3 | 0.8613264 | 23.43788 | 189039.298 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 | | ^1B3u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 | | ^1B3u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 | | ^3B3u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 | | ^3B3u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 | | ^1B2u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 | | ^1B2u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 | | ^3B2u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 | | ^3B2u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4465592 | 12.15149 | 98008.405 | 0.11 | | ^1B1g | 2 | 0.8845844 | 24.07077 | 194143.832 | 93.03 | | ^1B1g | 3 | 0.8864301 | 24.12099 | 194548.917 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4370350 | 11.89233 | 95918.092 | 0.40 | | ^3B1g | 2 | 0.8613243 | 23.43783 | 189038.841 | 98.43 | | ^3B1g | 3 | 0.8684566 | 23.63191 | 190604.187 | 71.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5159038 | 14.03846 | 113227.787 | 94.82 | | ^1B1u | 2 | 0.7931795 | 21.58351 | 174082.781 | 94.53 | | ^1B1u | 3 | 0.8620680 | 23.45806 | 189202.061 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2007952 | 5.46392 | 44069.452 | 99.46 | | ^3B1u | 2 | 0.4751150 | 12.92854 | 104275.697 | 0.67 | | ^3B1u | 3 | 0.4769257 | 12.97781 | 104673.086 | 0.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 | | ^1B2g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 | | ^1B2g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 | | ^3B2g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 | | ^3B2g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 | | ^1B3g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 | | ^1B3g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 | | ^3B3g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 | | ^3B3g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4727368 | 12.86382 | 103753.734 | 0.16 | | ^1Au | 2 | 0.7931789 | 21.58350 | 174082.649 | 94.53 | | ^1Au | 3 | 0.7955756 | 21.64871 | 174608.653 | 94.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4751152 | 12.92854 | 104275.742 | 0.67 | | ^3Au | 2 | 0.7781708 | 21.17510 | 170788.744 | 98.31 | | ^3Au | 3 | 0.7935012 | 21.59227 | 174153.391 | 97.73 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8913315549 2 ^1Ag -198.8858509224 3 ^1Ag -198.5124346917 1 ^3Ag -198.5177591690 2 ^3Ag -198.4917097703 3 ^3Ag -198.4765638105 1 ^1B3u -199.1972713528 2 ^1B3u -198.5742736461 3 ^1B3u -198.5306954148 1 ^3B3u -199.2390267004 2 ^3B3u -198.5999500736 3 ^3B3u -198.5504809210 1 ^1B2u -199.1972713528 2 ^1B2u -198.5742736461 3 ^1B2u -198.5306954148 1 ^3B2u -199.2390267004 2 ^3B2u -198.5999500736 3 ^3B2u -198.5504809210 1 ^1B1g -198.8913310825 2 ^1B1g -198.4533058434 3 ^1B1g -198.4514601402 1 ^3B1g -198.9008552493 2 ^3B1g -198.4765658958 3 ^3B1g -198.4694336543 1 ^1B1u -198.8219864754 2 ^1B1u -198.5447107204 3 ^1B1u -198.4758222107 1 ^3B1u -199.1370950384 2 ^3B1u -198.8627752009 3 ^3B1u -198.8609645638 1 ^1B2g -199.1038777139 2 ^1B2g -198.6465937103 3 ^1B2g -198.5820099248 1 ^3B2g -199.1267433699 2 ^3B2g -198.6645521559 3 ^3B2g -198.6523451981 1 ^1B3g -199.1038777139 2 ^1B3g -198.6465937103 3 ^1B3g -198.5820099248 1 ^3B3g -199.1267433699 2 ^3B3g -198.6645521559 3 ^3B3g -198.6523451981 1 ^1Au -198.8651534391 2 ^1Au -198.5447113218 3 ^1Au -198.5423146703 1 ^3Au -198.8627749927 2 ^3Au -198.5597194563 3 ^3Au -198.5443889957 Total SCF energy: -198.7566755134 Total RSTAR energy: -199.3378902378 Total CC3 energy: -199.3617453504 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2981604 | 8.11336 | 65438.638 | 0.11 | | ^1Ag | 2 | 0.3075181 | 8.36799 | 67492.432 | 0.22 | | ^1Ag | 3 | 0.6964044 | 18.95013 | 152843.088 | 18.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8189278 | 22.28416 | 179733.882 | 97.47 | | ^3Ag | 2 | 0.8403984 | 22.86840 | 184446.120 | 95.21 | | ^3Ag | 3 | 0.8577005 | 23.33922 | 188243.490 | 15.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 | | ^1B3u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 | | ^1B3u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 | | ^3B3u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 | | ^3B3u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 | | ^1B2u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 | | ^1B2u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 | | ^3B2u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 | | ^3B2u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2981612 | 8.11338 | 65438.828 | 0.06 | | ^1B1g | 2 | 0.7050473 | 19.18531 | 154739.999 | 0.39 | | ^1B1g | 3 | 0.8836210 | 24.04455 | 193932.382 | 90.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2841901 | 7.73321 | 62372.510 | 0.21 | | ^3B1g | 2 | 0.6327790 | 17.21879 | 138878.934 | 0.86 | | ^3B1g | 3 | 0.8538879 | 23.23547 | 187406.725 | 1.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5027191 | 13.67968 | 110334.097 | 92.84 | | ^1B1u | 2 | 0.6666369 | 18.14011 | 146309.890 | 0.51 | | ^1B1u | 3 | 0.7269933 | 19.78249 | 159556.577 | 5.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2080414 | 5.66109 | 45659.808 | 99.38 | | ^3B1u | 2 | 0.3336120 | 9.07804 | 73219.364 | 0.30 | | ^3B1u | 3 | 0.3357587 | 9.13646 | 73690.506 | 0.73 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 | | ^1B2g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 | | ^1B2g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 | | ^3B2g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 | | ^3B2g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 | | ^1B3g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 | | ^1B3g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 | | ^3B3g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 | | ^3B3g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3310750 | 9.00901 | 72662.570 | 0.07 | | ^1Au | 2 | 0.6666386 | 18.14016 | 146310.260 | 0.51 | | ^1Au | 3 | 0.7932436 | 21.58526 | 174096.855 | 92.15 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3336113 | 9.07803 | 73219.219 | 0.30 | | ^3Au | 2 | 0.5836183 | 15.88106 | 128089.400 | 0.81 | | ^3Au | 3 | 0.7777708 | 21.16422 | 170700.969 | 97.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0635849745 2 ^1Ag -199.0542272009 3 ^1Ag -198.6653409951 1 ^3Ag -198.5428175187 2 ^3Ag -198.5213469860 3 ^3Ag -198.5040448923 1 ^1B3u -199.2249453847 2 ^1B3u -198.6627343574 3 ^1B3u -198.6006819318 1 ^3B3u -199.2633744107 2 ^3B3u -198.7218537664 3 ^3B3u -198.6267204902 1 ^1B2u -199.2249453847 2 ^1B2u -198.6627343574 3 ^1B2u -198.6006819318 1 ^3B2u -199.2633744107 2 ^3B2u -198.7218537664 3 ^3B2u -198.6267204902 1 ^1B1g -199.0635841092 2 ^1B1g -198.6566980317 3 ^1B1g -198.4781243944 1 ^3B1g -199.0775552802 2 ^3B1g -198.7289663626 3 ^3B1g -198.5078574762 1 ^1B1u -198.8590262113 2 ^1B1u -198.6951084369 3 ^1B1u -198.6347520866 1 ^3B1u -199.1537039548 2 ^3B1u -199.0281333774 3 ^3B1u -199.0259866967 1 ^1B2g -199.1424578909 2 ^1B2g -198.7448796989 3 ^1B2g -198.6721609142 1 ^3B2g -199.1580565001 2 ^3B2g -198.8239403509 3 ^3B2g -198.6876729773 1 ^1B3g -199.1424578909 2 ^1B3g -198.7448796989 3 ^1B3g -198.6721609142 1 ^3B3g -199.1580565001 2 ^3B3g -198.8239403509 3 ^3B3g -198.6876729773 1 ^1Au -199.0306703187 2 ^1Au -198.6951067481 3 ^1Au -198.5685017056 1 ^3Au -199.0281340367 2 ^3Au -198.7781270983 3 ^3Au -198.5839745006 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 118914.638 29890.872 Date and time (Linux) : Thu Jan 23 17:37:08 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 hours 1 minute 58 seconds Total wall time used in DALTON: 8 hours 18 minutes 12 seconds Date and time (Linux) : Thu Jan 23 17:37:08 2020 Host name : nazare034.cluster