************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 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: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 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 2.63 seconds Total CPU time used in HERMIT: 2.83 seconds Total wall time used in HERMIT: 0.72 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -189.493984745 1.12D+01 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.886136 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.923944480 3.07D+00 -2.43D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.868847 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -192.199456137 1.43D+00 -2.76D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.903363 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -192.250222850 1.79D-01 -5.08D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891797 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -192.252882039 4.96D-02 -2.66D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892726 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -192.253009197 4.86D-03 -1.27D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892418 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -192.253010524 1.05D-03 -1.33D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892445 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -192.253010554 4.80D-05 -2.99D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892437 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -192.253010554 3.92D-06 -7.27D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.892437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -192.253010554 3.51D-07 -5.68D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -192.253010554479 3.51D-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 -26.94623396 -3.34900124 -1.42356683 0.42129437 0.57361615 1.20649880 1.62074372 1.90558279 2.70021016 4.04905833 4.12377653 4.92686462 5.20754388 5.83403717 8.23281674 10.75030282 10.76534105 12.77602227 12.80753670 14.56194466 15.18771860 15.84378267 15.90375582 2 B3u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723 4.45182248 4.69092783 6.68249766 11.61453408 11.97370052 13.58074621 14.28926012 14.44430628 21.10873060 31.16911715 35.68746029 3 B2u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723 4.45182248 4.69092783 6.68249766 11.61453408 11.97370052 13.58074621 14.28926012 14.44430628 21.10873060 31.16911715 35.68746029 4 B1g 1.20649880 4.12377653 5.20754388 10.76534105 12.80753670 14.56194466 15.84378267 30.40637875 5 B1u -26.76395863 -1.28406520 0.37093206 1.02258044 1.55362452 1.89599479 2.33755198 3.34977288 4.22141613 4.64437197 5.70333269 6.26936470 7.10294507 7.38438543 10.50905141 12.43523462 12.66850677 12.80717382 13.27033214 15.50386063 17.75085954 21.74828443 6 B2g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885 5.10081541 5.94376753 9.42510057 13.69108493 13.74557449 15.16963703 17.29799376 17.86893514 26.78513987 32.65567256 42.09423565 7 B3g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885 5.10081541 5.94376753 9.42510057 13.69108493 13.74557449 15.16963703 17.29799376 17.86893514 26.78513987 32.65567256 42.09423565 8 Au 1.89599479 4.64437197 7.38438543 12.66850677 12.80717382 15.50386063 23.19867966 31.38910243 E(LUMO) : 0.37093206 au (symmetry 5) - E(HOMO) : -0.11230941 au (symmetry 7) ------------------------------------------ gap : 0.48324147 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.694 0.362 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -192.253010554479 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -273.253010554479 @ Final gradient norm: 0.000000351271 Date and time (Linux) : Wed Jan 22 20:04:37 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7061 -0.0204 -0.0007 0.0751 0.0263 0.0000 -0.0652 2 F :s 0.0236 0.8610 0.1956 0.0822 -0.0196 0.0000 -0.5009 3 F :s 0.0039 -0.0467 0.0306 -0.6512 -0.8241 -0.0000 2.0915 4 F :s -0.0050 -0.2888 0.1715 0.2601 -0.3592 -0.0000 0.7632 5 F :s -0.0064 -0.2149 0.1124 2.6162 0.9815 -0.0000 -1.6034 6 F :pz -0.0492 -0.7252 0.8554 -0.2340 0.1084 0.0000 0.2465 7 F :pz 0.0165 0.0486 -0.0431 0.1569 -0.0838 -0.0000 0.1545 8 F :pz 0.0247 0.3122 -0.1823 -0.5742 -0.3831 -0.0000 1.1653 9 F :pz 0.0119 0.1695 -0.1597 0.6165 -2.4388 -0.0000 2.3063 10 F :dxx -0.0020 -0.0045 0.0072 -0.0285 -0.0145 0.0121 0.0437 11 F :dyy -0.0020 -0.0045 0.0072 -0.0285 -0.0145 -0.0121 0.0437 12 F :dzz 0.0045 0.0163 -0.0167 -0.0226 -0.0002 0.0000 -0.0339 13 F :dxx -0.0000 -0.0095 0.0093 -0.0502 -0.0367 0.0133 0.1145 14 F :dyy -0.0000 -0.0095 0.0093 -0.0502 -0.0367 -0.0133 0.1145 15 F :dzz -0.0169 0.0043 0.0063 -0.0701 -0.0898 -0.0000 0.1590 16 F :dxx -0.0004 -0.0035 0.0049 -0.4451 -0.3723 0.2702 0.8998 17 F :dyy -0.0004 -0.0035 0.0049 -0.4451 -0.3723 -0.2702 0.8998 18 F :dzz -0.0008 0.0011 -0.0219 -0.6298 0.1891 0.0000 -1.0547 22 F :fxxz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 -0.0050 0.0027 23 F :fyyz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 0.0050 0.0027 24 F :fzzz 0.0002 -0.0105 0.0039 0.1026 -0.0920 -0.0000 0.2437 25 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 -0.0035 0.0205 26 F :g500 -0.0004 0.0003 0.0004 -0.0175 -0.0170 0.0000 0.0409 27 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 0.0004 0.0037 28 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 0.0035 0.0205 29 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 -0.0004 0.0037 30 F :g500 0.0014 0.0020 -0.0030 -0.0089 0.0074 0.0000 -0.0239 Orbital 8 9 10 11 12 13 1 F :s -0.1989 -0.0263 -0.0916 -0.0000 0.3421 -0.0000 2 F :s -1.1340 -0.0493 -0.0309 -0.0000 0.7331 -0.0000 3 F :s 1.5299 1.6848 4.6146 0.0000 -3.8528 -0.0000 4 F :s -3.6832 10.0846 -7.4297 -0.0000 7.9159 0.0000 5 F :s -2.8692 -0.7696 -1.4716 -0.0000 2.4023 0.0000 6 F :pz -0.4354 -0.1882 -0.4776 -0.0000 -0.3886 0.0000 7 F :pz -0.0236 -4.6457 3.0474 0.0000 0.4224 0.0000 8 F :pz -0.6098 24.5940 -9.9761 -0.0000 -1.7137 -0.0000 9 F :pz -0.4329 1.2247 1.4893 0.0000 0.3629 -0.0000 10 F :dxx 0.0621 0.0007 0.0700 0.0423 -0.1465 0.0467 11 F :dyy 0.0621 0.0007 0.0700 -0.0423 -0.1465 -0.0467 12 F :dzz 0.0672 0.0548 -0.0341 -0.0000 -0.1271 0.0000 13 F :dxx 0.1277 -0.0237 0.2798 0.0855 -0.3368 0.0413 14 F :dyy 0.1277 -0.0237 0.2798 -0.0855 -0.3368 -0.0413 15 F :dzz 0.2238 -0.6899 0.9341 0.0000 -0.5178 0.0000 16 F :dxx 0.9015 0.8007 0.8836 -0.2068 -1.1331 -0.0894 17 F :dyy 0.9015 0.8007 0.8836 0.2068 -1.1331 0.0894 18 F :dzz 1.9729 -5.2742 0.9772 -0.0000 -1.6348 0.0000 19 F :fxxz -0.0081 -0.0365 0.0403 0.0035 0.0360 -0.0357 20 F :fyyz -0.0081 -0.0365 0.0403 -0.0035 0.0360 0.0357 21 F :fzzz -0.0198 0.0357 -0.0172 -0.0000 0.0506 -0.0000 22 F :fxxz -0.0638 -1.8266 1.1034 -0.1454 0.3486 0.3899 23 F :fyyz -0.0638 -1.8266 1.1034 0.1454 0.3486 -0.3899 24 F :fzzz -0.1732 -1.2915 1.3857 0.0000 0.5551 0.0000 25 F :g500 0.0222 0.0001 0.0491 0.0243 -0.0501 0.0338 26 F :g500 0.0443 0.0001 0.0983 0.0000 -0.1002 -0.0000 27 F :g500 0.0412 0.0345 -0.0091 0.0199 -0.0916 0.0158 28 F :g500 0.0222 0.0001 0.0491 -0.0243 -0.0501 -0.0338 29 F :g500 0.0412 0.0345 -0.0091 -0.0199 -0.0916 -0.0158 30 F :g500 0.0288 -0.0156 -0.0415 -0.0000 -0.0570 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161 2 F :px -0.0143 0.2902 -1.0433 -0.8677 -0.0000 0.0034 1.6972 3 F :px -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423 4 F :px -0.1824 0.8603 -0.6635 -0.0493 -0.0000 0.4345 0.4619 5 F :dxz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291 6 F :dxz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875 7 F :dxz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210 8 F :fxxx -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543 9 F :fxyy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543 10 F :fxzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461 11 F :fxxx 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441 12 F :fxyy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441 13 F :fxzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891 14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022 15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022 16 F :g500 -0.0035 0.0029 0.0054 -0.0480 -0.0000 -0.0835 0.0990 Orbital 8 9 10 11 1 F :px 0.2179 -0.0000 -2.2236 0.2059 2 F :px 1.7871 0.0000 2.4543 -1.4593 3 F :px 0.1215 0.0000 3.9798 0.2581 4 F :px -0.1233 -0.0000 0.3067 -0.0482 5 F :dxz 0.2392 0.0000 0.1719 -0.2775 6 F :dxz -0.7498 -0.0000 -0.4241 3.7346 7 F :dxz 1.1827 0.0000 0.8013 -0.7504 8 F :fxxx -0.0165 0.0364 -0.0537 0.0272 9 F :fxyy -0.0165 -0.1093 -0.0537 0.0272 10 F :fxzz -0.0336 -0.0000 -0.1400 -0.1441 11 F :fxxx 0.2216 -0.0372 -0.3387 -0.2151 12 F :fxyy 0.2216 0.1117 -0.3387 -0.2151 13 F :fxzz -1.3331 -0.0000 -1.2266 0.8478 14 F :g500 0.1203 -0.1145 -0.0986 -0.4006 15 F :g500 0.1203 0.3436 -0.0986 -0.4006 16 F :g500 0.2581 0.0000 0.3825 -0.7086 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161 2 F :py -0.0143 0.2902 -1.0433 -0.8677 0.0000 0.0034 1.6972 3 F :py -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423 4 F :py -0.1824 0.8603 -0.6635 -0.0493 0.0000 0.4345 0.4619 5 F :dyz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291 6 F :dyz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875 7 F :dyz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210 8 F :fxxy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543 9 F :fyyy -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543 10 F :fyzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461 11 F :fxxy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441 12 F :fyyy 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441 13 F :fyzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891 14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022 15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022 16 F :g500 -0.0035 0.0029 0.0054 -0.0480 0.0000 -0.0835 0.0990 Orbital 8 9 10 11 1 F :py 0.2179 -0.0000 -2.2236 0.2059 2 F :py 1.7871 0.0000 2.4543 -1.4593 3 F :py 0.1215 0.0000 3.9798 0.2581 4 F :py -0.1233 0.0000 0.3067 -0.0482 5 F :dyz 0.2392 0.0000 0.1719 -0.2775 6 F :dyz -0.7498 -0.0000 -0.4241 3.7346 7 F :dyz 1.1827 0.0000 0.8013 -0.7504 8 F :fxxy -0.0165 -0.1093 -0.0537 0.0272 9 F :fyyy -0.0165 0.0364 -0.0537 0.0272 10 F :fyzz -0.0336 -0.0000 -0.1400 -0.1441 11 F :fxxy 0.2216 0.1117 -0.3387 -0.2151 12 F :fyyy 0.2216 -0.0372 -0.3387 -0.2151 13 F :fyzz -1.3331 -0.0000 -1.2266 0.8478 14 F :g500 0.1203 0.3436 -0.0986 -0.4006 15 F :g500 0.1203 -0.1145 -0.0986 -0.4006 16 F :g500 0.2581 0.0000 0.3825 -0.7086 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0242 0.0846 0.0934 0.0000 0.0124 -0.0001 -0.2877 2 F :dxy 0.0266 0.1711 0.0825 0.0000 1.5328 0.6456 4.3828 3 F :dxy 0.5404 -0.4136 -0.1789 0.0000 0.1553 0.0793 -0.0785 4 F :fxyz -0.0066 0.0071 -0.0713 -0.0000 -0.3786 0.6535 0.0325 5 F :fxyz -0.0100 -0.2909 0.7798 0.0000 0.0945 -0.5738 0.1943 6 F :g500 -0.0071 0.0486 0.0675 -0.1787 -0.2580 -0.1934 -0.4048 7 F :g500 -0.0071 0.0486 0.0675 0.1787 -0.2580 -0.1934 -0.4048 8 F :g500 0.0008 0.0398 0.0315 -0.0000 -0.0299 0.3038 -1.0031 Orbital 8 1 F :dxy -3.7719 2 F :dxy 15.2994 3 F :dxy -0.4346 6 F :g500 -1.6326 7 F :g500 -1.6326 8 F :g500 -1.6362 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7112 -0.0006 -0.0416 -0.0255 -0.0846 0.0000 -0.0485 2 F :s 0.0105 0.6048 -0.3302 0.0970 -0.0738 0.0000 -0.3835 3 F :s -0.0019 -0.0060 0.2311 2.8028 -1.9613 0.0000 3.9641 4 F :s 0.0225 -0.2162 1.0055 77.5128 -77.8038 0.0000 116.7697 5 F :s -0.0035 0.2843 -23.2972 -63.2460 4.1562 -0.0000 -65.5854 6 F :pz -0.0369 0.4279 -0.1302 0.1847 0.0801 -0.0000 -0.3736 7 F :pz 0.0261 -0.0099 1.1499 5.4327 -1.6450 0.0000 10.9787 8 F :pz -0.0022 0.0622 -1.5684 -51.0266 47.2028 -0.0000 -86.2512 9 F :pz 0.0089 -0.0935 4.9654 9.0089 0.8794 0.0000 8.1164 10 F :dxx -0.0013 0.0030 0.0117 -0.0086 0.0534 0.0104 -0.0177 11 F :dyy -0.0013 0.0030 0.0117 -0.0086 0.0534 -0.0104 -0.0177 12 F :dzz 0.0011 -0.0017 0.0252 0.0725 -0.0015 0.0000 0.1233 13 F :dxx -0.0012 0.0044 0.1309 0.4426 0.0080 0.1231 0.8959 14 F :dyy -0.0012 0.0044 0.1309 0.4426 0.0080 -0.1231 0.8959 15 F :dzz -0.0067 0.0018 -0.3616 -0.3229 -0.8488 -0.0000 -1.2022 16 F :dxx 0.0009 -0.0013 1.1089 6.6949 -3.1301 1.0120 10.9159 17 F :dyy 0.0009 -0.0013 1.1089 6.6949 -3.1301 -1.0120 10.9159 18 F :dzz 0.0023 -0.0382 0.9027 11.3055 -8.8435 0.0000 17.3015 19 F :fxxz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 -0.0148 -0.0799 20 F :fyyz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 0.0148 -0.0799 21 F :fzzz -0.0008 0.0001 0.0205 0.0783 -0.0117 0.0000 0.1642 22 F :fxxz 0.0014 -0.0028 0.2386 2.5436 -1.7578 -0.2789 4.6221 23 F :fyyz 0.0014 -0.0028 0.2386 2.5436 -1.7578 0.2789 4.6221 24 F :fzzz 0.0011 -0.0003 0.2699 2.3543 -1.4563 0.0000 4.4169 25 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 -0.0016 -0.0516 26 F :g500 -0.0002 0.0010 0.0011 -0.0520 0.0579 -0.0000 -0.1032 27 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 0.0343 0.2930 28 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 0.0016 -0.0516 29 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 -0.0343 0.2930 30 F :g500 0.0004 -0.0009 0.0342 0.1354 -0.0277 0.0000 0.2666 Orbital 8 9 10 11 12 1 F :s 0.2107 -0.0153 0.0000 0.1725 0.2733 2 F :s 1.2535 -0.1714 0.0000 0.6621 0.3642 3 F :s 0.8486 -4.2494 0.0000 -17.3309 -4.0396 4 F :s 99.5690-160.6797 0.0000 50.3075 53.5033 5 F :s 7.8923 53.8618 0.0000 -2.4841 26.3904 6 F :pz -0.0586 -0.7491 0.0000 -0.5125 0.5659 7 F :pz 1.0379 -19.9634 0.0000 12.7506 -7.1187 8 F :pz -59.1085 135.3911 -0.0000 -29.7364 -11.5194 9 F :pz -2.2033 -5.4918 -0.0000 0.3229 -3.8651 10 F :dxx -0.0785 0.0765 0.0001 -0.1010 -0.1634 11 F :dyy -0.0785 0.0765 -0.0001 -0.1010 -0.1634 12 F :dzz -0.0654 -0.2147 -0.0000 0.0233 -0.1359 13 F :dxx -0.1770 -1.4402 -0.2263 0.4783 -1.2100 14 F :dyy -0.1770 -1.4402 0.2263 0.4783 -1.2100 15 F :dzz 1.2163 2.6202 0.0000 -6.5706 2.5122 16 F :dxx 2.2652 -13.9298 -1.0941 1.7122 -3.3981 17 F :dyy 2.2652 -13.9298 1.0941 1.7122 -3.3981 18 F :dzz 8.8697 -23.5247 0.0000 3.1397 -0.5601 19 F :fxxz 0.0303 0.1534 0.0501 -0.2102 0.1048 20 F :fyyz 0.0303 0.1534 -0.0501 -0.2102 0.1048 21 F :fzzz -0.0059 -0.2945 -0.0000 0.2208 -0.1506 22 F :fxxz 1.9096 -7.8627 0.9412 0.2548 -1.1980 23 F :fyyz 1.9096 -7.8627 -0.9412 0.2548 -1.1980 24 F :fzzz 1.5639 -7.7069 0.0000 2.1658 -1.3794 25 F :g500 -0.0435 0.1044 -0.0011 -0.0964 -0.0413 26 F :g500 -0.0870 0.2088 -0.0000 -0.1927 -0.0827 27 F :g500 -0.0411 -0.5019 -0.1042 0.3246 -0.2897 28 F :g500 -0.0435 0.1044 0.0011 -0.0964 -0.0413 29 F :g500 -0.0411 -0.5019 0.1042 0.3246 -0.2897 30 F :g500 -0.0095 -0.4583 -0.0000 0.2537 -0.2161 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851 2 F :px 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078 3 F :px 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200 4 F :px 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842 5 F :dxz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014 6 F :dxz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629 7 F :dxz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106 8 F :fxxx 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766 9 F :fxyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766 10 F :fxzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209 11 F :fxxx 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382 12 F :fxyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382 13 F :fxzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328 14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195 15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195 16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 0.0000 0.0471 Orbital 8 9 10 11 1 F :px -1.1614 1.1564 0.0000 -3.3643 2 F :px -4.4345 -4.0761 0.0000 -0.6446 3 F :px 1.1537 -12.0403 -0.0000 5.5737 4 F :px -0.9527 -0.6946 -0.0000 0.6879 5 F :dxz 0.2678 -0.4550 -0.0000 -0.0618 6 F :dxz 2.8877 8.5983 0.0000 1.0358 7 F :dxz 2.3396 3.0841 0.0000 -0.4051 8 F :fxxx -0.0400 0.0445 0.0587 0.1023 9 F :fxyy -0.0400 0.0445 -0.1761 0.1023 10 F :fxzz -0.2043 -0.5586 -0.0000 -0.4626 11 F :fxxx -0.8543 0.6986 -0.1818 -0.4911 12 F :fxyy -0.8543 0.6986 0.5455 -0.4911 13 F :fxzz -2.0477 -0.6655 0.0000 -0.5875 14 F :g500 0.1070 -0.8459 0.2135 -0.1022 15 F :g500 0.1070 -0.8459 -0.6406 -0.1022 16 F :g500 0.2086 -0.1164 -0.0000 0.2195 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851 2 F :py 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078 3 F :py 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200 4 F :py 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842 5 F :dyz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014 6 F :dyz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629 7 F :dyz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106 8 F :fxxy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766 9 F :fyyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766 10 F :fyzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209 11 F :fxxy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382 12 F :fyyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382 13 F :fyzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328 14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195 15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195 16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 -0.0000 0.0471 Orbital 8 9 10 11 1 F :py -1.1614 1.1564 0.0000 -3.3643 2 F :py -4.4345 -4.0761 0.0000 -0.6446 3 F :py 1.1537 -12.0403 -0.0000 5.5737 4 F :py -0.9527 -0.6946 0.0000 0.6879 5 F :dyz 0.2678 -0.4550 -0.0000 -0.0618 6 F :dyz 2.8877 8.5983 0.0000 1.0358 7 F :dyz 2.3396 3.0841 0.0000 -0.4051 8 F :fxxy -0.0400 0.0445 -0.1761 0.1023 9 F :fyyy -0.0400 0.0445 0.0587 0.1023 10 F :fyzz -0.2043 -0.5586 -0.0000 -0.4626 11 F :fxxy -0.8543 0.6986 0.5455 -0.4911 12 F :fyyy -0.8543 0.6986 -0.1818 -0.4911 13 F :fyzz -2.0477 -0.6655 0.0000 -0.5875 14 F :g500 0.1070 -0.8459 -0.6406 -0.1022 15 F :g500 0.1070 -0.8459 0.2135 -0.1022 16 F :g500 0.2086 -0.1164 -0.0000 0.2195 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0208 0.0001 0.3026 -0.0396 -0.0000 -0.3375 -0.0511 2 F :dxy 0.2462 -0.4526 0.5307 3.0924 0.0000 3.6689 -3.2471 3 F :dxy 2.0241 -2.1882 1.2728 1.2215 0.0000 -0.6438 -0.6928 4 F :fxyz -0.0296 0.1002 -0.0818 -0.2768 -0.0000 0.1158 1.9367 5 F :fxyz -0.5579 1.8823 -2.0405 -1.7827 0.0000 1.1379 1.4196 6 F :g500 -0.0032 -0.0022 0.1835 -0.2200 -0.2448 -0.5821 0.1637 7 F :g500 -0.0032 -0.0022 0.1835 -0.2200 0.2448 -0.5821 0.1637 8 F :g500 0.0685 -0.2084 0.3214 0.6892 -0.0000 -0.8456 -0.7863 Orbital 8 1 F :dxy -3.8208 2 F :dxy 15.9416 3 F :dxy -0.3425 4 F :fxyz -0.2484 5 F :fxyz -0.2968 6 F :g500 -1.6620 7 F :g500 -1.6620 8 F :g500 -1.5065 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 20:04:37 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9462 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.7640 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 : -192.7959162914927163 Iter. 1: Coupled cluster CC2 energy : -192.7958926759119436 Iter. 2: Coupled cluster CC2 energy : -192.7975121873693638 Iter. 3: Coupled cluster CC2 energy : -192.7976859569570536 Iter. 4: Coupled cluster CC2 energy : -192.7976535567796930 Iter. 5: Coupled cluster CC2 energy : -192.7976511010922991 Iter. 6: Coupled cluster CC2 energy : -192.7976516326139631 Iter. 7: Coupled cluster CC2 energy : -192.7976517452752603 Iter. 8: Coupled cluster CC2 energy : -192.7976517366480209 CC2 energy converged to within 0.10D-07 is -192.797651736648 Final 2-norm of the CC vector function: 9.62426308D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total MP2 energy: -192.7959162915 Total CC2 energy: -192.7976517366 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5254120954 14.2971903977 2 0.6692223640 18.2104668674 3 0.9670084602 26.3136387443 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.272239641203583 @@ 1 2 -192.128429372694256 @@ 1 3 -191.830643276467015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9189 % Double Excitation Contribution : 2.0811 % ||T1||/||T2|| : 6.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.698454 | | 7 7 | 1 1 | 128 | | 0.698455 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053700 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053701 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036805 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6872 % Double Excitation Contribution : 4.3128 % ||T1||/||T2|| : 4.7103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.683370 | | 7 7 | 1 1 | 128 | | 0.683373 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062918 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.104060 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062917 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.050438 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.069098 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.050443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7100 % Double Excitation Contribution : 99.2900 % ||T1||/||T2|| : 0.0846 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 | | -0.049305 | | 6 6 | 1 1 | 113 | | 0.046550 | | 7 7 | 1 1 | 128 | | 0.046558 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.703014 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.703162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.016852 Printed all double excitations greater than 0.199289 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4774914864 12.9932042926 2 0.5015392026 13.6475759389 3 1.0072901367 27.4097589194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.320160250279713 @@ 1 2 -192.296112534025440 @@ 1 3 -191.790361599994725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4707 % Double Excitation Contribution (+/-): 0.3016 % / 0.2277 % ||T1||/||T2|| : 13.7090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701035 | | 7 7 | 1 1 | 128 | | 0.701035 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037639 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.017650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3511 % Double Excitation Contribution (+/-): 0.1501 % / 0.4987 % ||T1||/||T2|| : 12.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.702755 | | 7 7 | 1 1 | 128 | | -0.702755 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043316 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.024118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5303 % Double Excitation Contribution (+/-): 99.4680 % / 0.0017 % ||T1||/||T2|| : 0.0730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.048010 | | 7 7 | 1 1 | 128 | | 0.048010 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.997318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.014565 Printed all double excitations greater than 0.199469 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661469552 4.5210886338 2 0.7919765713 21.5507787681 3 1.0358881064 28.1879492611 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.631504781429072 @@ 2 2 -192.005675165303984 @@ 2 3 -191.761763630273094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7143 % Double Excitation Contribution : 4.2857 % ||T1||/||T2|| : 4.7258 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 | | 0.975944 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.101375 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123738 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.043539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9530 % Double Excitation Contribution : 6.0470 % ||T1||/||T2|| : 3.9417 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 | | -0.966520 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.111252 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.088401 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.122258 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.072663 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.050791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1946 % Double Excitation Contribution : 99.8054 % ||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 | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.031122 | | 8 7 | 1 1 | 109 | | -0.031131 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.499499 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.499492 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.499502 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.499516 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008823 Printed all double excitations greater than 0.199805 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519221166 4.1340110854 2 0.7698138958 20.9477016891 3 1.0366427132 28.2084831566 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.645729620024298 @@ 2 2 -192.027837840835929 @@ 2 3 -191.761009023476987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.3749 % / 0.8811 % ||T1||/||T2|| : 8.8668 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 | | 0.988891 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.042113 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050462 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.050666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5869 % Double Excitation Contribution (+/-): 0.3957 % / 1.0174 % ||T1||/||T2|| : 8.3526 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 | | 0.987133 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.025386 | | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.044030 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.035661 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.044126 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026718 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.032642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7183 % Double Excitation Contribution (+/-): 51.3626 % / 47.9191 % ||T1||/||T2|| : 0.0851 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 | | 0.038768 | | 5 6 | 3 1 | 83 | | 0.054025 | | 5 6 | 4 1 | 84 | | -0.034829 | | 8 7 | 1 1 | 109 | | -0.035013 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.208689 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.716648 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.595598 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.204601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.016950 Printed all double excitations greater than 0.199280 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661471967 4.5210952042 2 0.7919764450 21.5507753301 3 1.0358881030 28.1879491704 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.631504539971644 @@ 3 2 -192.005675291648942 @@ 3 3 -191.761763633605057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7144 % Double Excitation Contribution : 4.2856 % ||T1||/||T2|| : 4.7259 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 | | 0.975944 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.101372 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123739 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.043540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9530 % Double Excitation Contribution : 6.0470 % ||T1||/||T2|| : 3.9417 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 | | -0.966520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.111253 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.088401 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.072663 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.122258 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.050791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1946 % Double Excitation Contribution : 99.8054 % ||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 | | +=============================================================================+ | 5 7 | 4 1 | 92 | | -0.031121 | | 8 6 | 1 1 | 81 | | -0.031127 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.499533 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.499511 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.499518 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.499448 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008823 Printed all double excitations greater than 0.199805 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519219682 4.1340070479 2 0.7698149230 20.9477296402 3 1.0366424549 28.2084761276 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.645729768400969 @@ 3 2 -192.027836813653551 @@ 3 3 -191.761009281785647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.3749 % / 0.8811 % ||T1||/||T2|| : 8.8668 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 | | 0.988891 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050464 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.050666 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.042111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5869 % Double Excitation Contribution (+/-): 0.3957 % / 1.0174 % ||T1||/||T2|| : 8.3527 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 | | 0.987133 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.044028 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026718 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.044125 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.025389 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.035660 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.032642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7243 % Double Excitation Contribution (+/-): 51.1592 % / 48.1165 % ||T1||/||T2|| : 0.0854 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 | | 0.038930 | | 5 7 | 3 1 | 91 | | 0.054542 | | 5 7 | 4 1 | 92 | | 0.034855 | | 8 6 | 1 1 | 81 | | -0.034856 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.220732 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.715227 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.600152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.017021 Printed all double excitations greater than 0.199274 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5216327801 14.1943499956 2 0.5254121996 14.2971932307 3 0.9671081034 26.3163501731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.276018956555021 @@ 4 2 -192.272239537091366 @@ 4 3 -191.830543633289238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6055 % Double Excitation Contribution : 2.3945 % ||T1||/||T2|| : 6.3845 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 | | -0.697039 | | 7 6 | 1 1 | 55 | | 0.697039 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048525 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048525 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048525 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8832 % Double Excitation Contribution : 3.1168 % ||T1||/||T2|| : 5.5753 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 | | 0.694751 | | 7 6 | 1 1 | 55 | | 0.694751 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.041593 | | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056639 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.050197 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056639 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050197 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.042425 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.042425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1459 % Double Excitation Contribution : 99.8541 % ||T1||/||T2|| : 0.0382 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 | | 0.026355 | | 7 6 | 1 1 | 55 | | 0.026355 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.998553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.007639 Printed all double excitations greater than 0.199854 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5015392026 13.6475759389 2 0.5197663412 14.1435616109 3 0.9671093059 26.3163828948 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.296112534025411 @@ 4 2 -192.277885395406713 @@ 4 3 -191.830542430787318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3511 % Double Excitation Contribution (+/-): 0.1501 % / 0.4987 % ||T1||/||T2|| : 12.3740 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 | | 0.702755 | | 7 6 | 1 1 | 55 | | 0.702755 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023265 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.020051 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.023265 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1373 % Double Excitation Contribution (+/-): 0.1591 % / 0.7037 % ||T1||/||T2|| : 10.7196 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 | | 0.702526 | | 7 6 | 1 1 | 55 | | -0.702526 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.020740 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027681 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021180 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027681 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021180 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.021230 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.021230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5845 % Double Excitation Contribution (+/-): 0.0012 % / 99.4143 % ||T1||/||T2|| : 0.0767 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 | | -0.052713 | | 7 6 | 1 1 | 55 | | 0.052713 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.996495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.015291 Printed all double excitations greater than 0.199415 ******************************************************************************* -------------------------- 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.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372829442 3.7356589393 2 0.1662093237 4.5227857658 3 1.0168211676 27.6691114653 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.660368792478891 @@ 5 2 -192.631442412973740 @@ 5 3 -191.780830569014910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9043 % Double Excitation Contribution : 3.0957 % ||T1||/||T2|| : 5.5949 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 | | 0.694756 | | 3 7 | 1 1 | 129 | | -0.694756 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046276 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.080591 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046275 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3294 % Double Excitation Contribution : 3.6706 % ||T1||/||T2|| : 5.1228 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 | | 0.692435 | | 3 7 | 1 1 | 129 | | 0.692435 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.066194 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.083032 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.066191 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.083033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2622 % Double Excitation Contribution : 99.7378 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.025133 | | 2 6 | 1 1 | 114 | | 0.018533 | | 2 6 | 2 1 | 115 | | 0.012105 | | 2 6 | 3 1 | 116 | | 0.018624 | | 3 7 | 1 1 | 129 | | 0.018533 | | 3 7 | 2 1 | 130 | | 0.012106 | | 3 7 | 3 1 | 131 | | 0.018621 | | 5 1 | 1 2 | 29 | | -0.016903 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.706113 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.706134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010241 Printed all double excitations greater than 0.199738 ******************************************************************************* -------------------------- 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.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1054451500 2.8693084898 2 0.1258847396 3.4254980155 3 1.0166747197 27.6651264144 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.692206586643607 @@ 5 2 -192.671766997045580 @@ 5 3 -191.780977016944007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2077 % Double Excitation Contribution (+/-): 0.2853 % / 0.5070 % ||T1||/||T2|| : 11.1901 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 | | 0.701148 | | 3 7 | 1 1 | 129 | | 0.701156 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.027343 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022633 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026549 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022633 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026549 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.2366 % / 0.6447 % ||T1||/||T2|| : 10.6056 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 | | -0.702084 | | 3 7 | 1 1 | 129 | | 0.702085 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021169 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.032020 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027081 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.032019 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027080 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3109 % Double Excitation Contribution (+/-): 0.0017 % / 99.6874 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.047482 | | 5 1 | 1 2 | 29 | | -0.021645 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.706034 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.705937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011151 Printed all double excitations greater than 0.199689 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619461966 4.4067801758 2 0.3164089852 8.6099264647 3 0.8184685811 22.2716630232 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.635705540091436 @@ 6 2 -192.481242751413589 @@ 6 3 -191.979183155579364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6134 % Double Excitation Contribution : 3.3866 % ||T1||/||T2|| : 5.3412 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 | | 0.971058 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047967 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.096846 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.076897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4434 % Double Excitation Contribution : 3.5566 % ||T1||/||T2|| : 5.2074 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 | | 0.969444 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.038798 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.039120 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.100239 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.085660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9698 % Double Excitation Contribution : 2.0302 % ||T1||/||T2|| : 6.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.699492 | | 4 7 | 1 1 | 109 | | 0.699494 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031633 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.031645 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.031594 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.031708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028497 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426886100 3.8827545881 2 0.3115960478 8.4789597746 3 0.7979377142 21.7129897177 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.654963126683015 @@ 6 2 -192.486055688863161 @@ 6 3 -191.999714022412775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0904 % Double Excitation Contribution (+/-): 0.2641 % / 0.6455 % ||T1||/||T2|| : 10.4375 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 | | 0.984131 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039138 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031017 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.038190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.3605 % / 0.8163 % ||T1||/||T2|| : 9.1636 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 | | 0.982303 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.046764 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038517 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.043108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4301 % Double Excitation Contribution (+/-): 0.1773 % / 0.3926 % ||T1||/||T2|| : 13.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.702480 | | 4 7 | 1 1 | 109 | | -0.702480 | +-----------------------------------------------------------------------------+ | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.018710 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.015193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015098 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619462554 4.4067817771 2 0.3164090434 8.6099280471 3 0.8184688076 22.2716691878 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.635705481247584 @@ 7 2 -192.481242693259787 @@ 7 3 -191.979182929035659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6134 % Double Excitation Contribution : 3.3866 % ||T1||/||T2|| : 5.3412 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 | | 0.971058 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047967 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.096846 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.076897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4434 % Double Excitation Contribution : 3.5566 % ||T1||/||T2|| : 5.2074 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 | | 0.969444 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.039121 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.038798 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.085659 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.100238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9700 % Double Excitation Contribution : 2.0300 % ||T1||/||T2|| : 6.9471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.699500 | | 4 6 | 1 1 | 82 | | -0.699488 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.031632 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.031645 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.031605 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.031657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028495 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426888858 3.8827620928 2 0.3115962515 8.4789653191 3 0.7979390382 21.7130257454 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.654962850892900 @@ 7 2 -192.486055485106704 @@ 7 3 -191.999712698416459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0904 % Double Excitation Contribution (+/-): 0.2641 % / 0.6455 % ||T1||/||T2|| : 10.4373 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 | | 0.984131 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031019 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039141 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.038192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.3605 % / 0.8163 % ||T1||/||T2|| : 9.1635 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 | | 0.982303 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038517 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.043109 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4303 % Double Excitation Contribution (+/-): 0.1772 % / 0.3925 % ||T1||/||T2|| : 13.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.702627 | | 4 6 | 1 1 | 82 | | -0.702333 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.018692 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.015186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015096 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372828695 3.7356569085 2 0.1426065431 3.8805214353 3 1.0169492163 27.6725958469 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.660368867108133 @@ 8 2 -192.655045193543515 @@ 8 3 -191.780702520344050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9043 % Double Excitation Contribution : 3.0957 % ||T1||/||T2|| : 5.5949 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 | | 0.694758 | | 3 6 | 1 1 | 55 | | 0.694755 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065171 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.061696 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065171 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1454 % Double Excitation Contribution : 2.8546 % ||T1||/||T2|| : 5.8337 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 | | 0.695568 | | 3 6 | 1 1 | 55 | | -0.695538 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065468 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057747 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065470 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.057750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.014418 | | 2 7 | 2 1 | 71 | | -0.007310 | | 2 7 | 3 1 | 72 | | 0.006737 | | 3 6 | 1 1 | 55 | | 0.014417 | | 3 6 | 2 1 | 56 | | 0.007316 | | 3 6 | 3 1 | 57 | | -0.006742 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706845 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.706878 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004973 Printed all double excitations greater than 0.199938 ******************************************************************************* -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1258845362 3.4254924799 2 0.1433971839 3.9020358650 3 1.0167038212 27.6659183062 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.671767200473596 @@ 8 2 -192.654254552773494 @@ 8 3 -191.780947915455556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.2366 % / 0.6446 % ||T1||/||T2|| : 10.6056 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 | | 0.702085 | | 3 6 | 1 1 | 55 | | 0.702085 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021168 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030428 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021168 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028672 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030428 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.028672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.2582 % / 0.7365 % ||T1||/||T2|| : 9.9768 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 | | -0.702234 | | 3 6 | 1 1 | 55 | | 0.702234 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021612 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030953 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021612 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031320 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030953 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1712 % Double Excitation Contribution (+/-): 64.6634 % / 35.1654 % ||T1||/||T2|| : 0.0414 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 | | 0.010958 | | 2 7 | 2 1 | 71 | | 0.009562 | | 2 7 | 3 1 | 72 | | 0.025318 | | 3 6 | 1 1 | 55 | | -0.010958 | | 3 6 | 2 1 | 56 | | -0.009562 | | 3 6 | 3 1 | 57 | | -0.025318 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.804132 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.419310 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.419310 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.008275 Printed all double excitations greater than 0.199829 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 : -192.7976517366480209 Iter. 1: Coupled cluster CCSD energy : -192.7836294608757726 Iter. 2: Coupled cluster CCSD energy : -192.7892533594075815 Iter. 3: Coupled cluster CCSD energy : -192.7903267073755558 Iter. 4: Coupled cluster CCSD energy : -192.7901737780809412 Iter. 5: Coupled cluster CCSD energy : -192.7901590144274735 Iter. 6: Coupled cluster CCSD energy : -192.7901596704294889 Iter. 7: Coupled cluster CCSD energy : -192.7901585639498876 Iter. 8: Coupled cluster CCSD energy : -192.7901584421522614 Iter. 9: Coupled cluster CCSD energy : -192.7901584542237003 Iter. 10: Coupled cluster CCSD energy : -192.7901584354883369 Iter. 11: Coupled cluster CCSD energy : -192.7901584404085042 CCSD energy converged to within 0.10D-07 is -192.790158440409 Final 2-norm of the CC vector function: 2.65814868D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total RSTAR energy: -192.7976517366 Total CCSD energy: -192.7901584404 +--------------------------------------------+ ! 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 0.5072443881 13.8028219330 2 0.5124287062 13.9438944043 3 0.5310010605 14.4492738720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.282914052306552 @@ 1 2 -192.277729734219065 @@ 1 3 -192.259157379951745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1564 % Double Excitation Contribution : 38.8436 % ||T1||/||T2|| : 1.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.551632 | | 7 7 | 1 1 | 128 | | 0.551632 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.307817 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.307817 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.217480 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.145998 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.217480 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.145998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.156405 Printed all double excitations greater than 0.124649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4251 % Double Excitation Contribution : 99.5749 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.045440 | | 7 7 | 1 1 | 128 | | -0.045440 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.415130 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.415130 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.240100 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.240100 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.637300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.013040 Printed all double excitations greater than 0.199574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3580 % Double Excitation Contribution : 49.6420 % ||T1||/||T2|| : 1.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.501008 | | 7 7 | 1 1 | 128 | | 0.501008 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.197818 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.197818 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.359359 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.167813 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.359359 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.167813 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.179890 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.179890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.141927 Printed all double excitations greater than 0.140914 -------------------------- 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 0.4709631226 12.8155584776 2 0.4937113501 13.4345692369 3 0.5377380957 14.6325979277 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.319195317816678 @@ 1 2 -192.296447090288922 @@ 1 3 -192.252420344660095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6810 % Double Excitation Contribution (+/-): 1.1068 % / 0.2122 % ||T1||/||T2|| : 8.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.698027 | | 7 7 | 1 1 | 128 | | 0.698027 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039486 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.090617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3486 % Double Excitation Contribution (+/-): 0.1153 % / 2.5361 % ||T1||/||T2|| : 6.0593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695427 | | 7 7 | 1 1 | 128 | | -0.695427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.045446 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.121572 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.073614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8280 % Double Excitation Contribution (+/-): 0.0108 % / 97.1612 % ||T1||/||T2|| : 0.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.118606 | | 7 7 | 1 1 | 128 | | -0.118606 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.962271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.033633 Printed all double excitations greater than 0.197152 ******************************************************************************* -------------------------- 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 0.1726754335 4.6987375635 2 0.5531788475 15.0527621572 3 0.6525639709 17.7571689350 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.617483006948021 @@ 2 2 -192.236979592871336 @@ 2 3 -192.137594469463266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7751 % Double Excitation Contribution : 4.2249 % ||T1||/||T2|| : 4.7612 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 | | 0.975799 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.089609 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123599 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 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 | | 0.005200 | | 2 1 | 1 2 | 16 | | 0.003912 | | 5 6 | 1 1 | 81 | | 0.011432 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.337534 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.386000 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.794857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.002749 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution : 99.9598 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.014056 | | 8 7 | 1 1 | 109 | | -0.014056 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.479975 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.479972 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.479973 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.479976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.004008 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- 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 0.1570267716 4.2729158140 2 0.5029855583 13.6869332795 3 0.5290639966 14.3965636827 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.633131668781317 @@ 2 2 -192.287172882087532 @@ 2 3 -192.261094443825755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8653 % Double Excitation Contribution (+/-): 0.2699 % / 0.8648 % ||T1||/||T2|| : 9.3343 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 | | 0.988805 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.034235 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046784 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.051019 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.022530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 43.4549 % / 56.5443 % ||T1||/||T2|| : 0.0027 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 | | -0.001020 | | 2 1 | 1 1 | 1 | | 0.000629 | | 5 6 | 2 1 | 82 | | -0.001666 | | 5 6 | 3 1 | 83 | | 0.000668 | | 6 5 | 1 1 | 66 | | 0.000758 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.546856 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.626310 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.237790 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.385984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.000538 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.0246 % / 99.9735 % ||T1||/||T2|| : 0.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | -0.002983 | | 8 7 | 1 1 | 109 | | 0.002984 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.476419 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.476420 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.476420 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.476419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.000885 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- 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 0.1726754336 4.6987375672 2 0.5531788480 15.0527621699 3 0.6525639710 17.7571689358 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.617483006814098 @@ 3 2 -192.236979592401610 @@ 3 3 -192.137594469432401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7751 % Double Excitation Contribution : 4.2249 % ||T1||/||T2|| : 4.7612 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 | | 0.975799 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.089609 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123599 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 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 | | 0.005200 | | 3 1 | 1 2 | 16 | | 0.003912 | | 5 7 | 1 1 | 89 | | 0.011432 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.386000 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.337534 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.794857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.002749 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution : 99.9598 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 92 | | -0.014056 | | 8 6 | 1 1 | 81 | | -0.014056 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.479986 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.479954 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.479976 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.479980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.004008 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- 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 0.1570269014 4.2729193465 2 0.5029855559 13.6869332136 3 0.5500269433 14.9669944787 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.633131538965984 @@ 3 2 -192.287172884509772 @@ 3 3 -192.240131497154351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8653 % Double Excitation Contribution (+/-): 0.2699 % / 0.8648 % ||T1||/||T2|| : 9.3343 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 | | 0.988805 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046784 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.051019 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.034235 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.022530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution (+/-): 43.4549 % / 56.5444 % ||T1||/||T2|| : 0.0027 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 | | -0.001021 | | 3 1 | 1 1 | 1 | | 0.000628 | | 5 7 | 2 1 | 90 | | -0.001666 | | 5 7 | 3 1 | 91 | | 0.000673 | | 7 5 | 1 1 | 66 | | 0.000759 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.237821 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.546822 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.626310 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.386016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.000539 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7604 % Double Excitation Contribution (+/-): 53.7038 % / 45.5359 % ||T1||/||T2|| : 0.0875 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 | | 0.058320 | | 5 7 | 2 1 | 90 | | 0.063349 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528980 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.695305 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.328702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.017440 Printed all double excitations greater than 0.199238 ******************************************************************************* -------------------------- 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 0.5072442705 13.8028187329 2 0.5134625662 13.9720271666 3 0.5310010349 14.4492731776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.282914169908764 @@ 4 2 -192.276695874196832 @@ 4 3 -192.259157405471285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.3761 % Double Excitation Contribution : 53.6239 % ||T1||/||T2|| : 0.9300 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 | | 0.480370 | | 7 6 | 1 1 | 55 | | 0.480370 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.378771 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.169428 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.366675 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.366675 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.169428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.136200 Printed all double excitations greater than 0.146457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2767 % Double Excitation Contribution : 9.7233 % ||T1||/||T2|| : 3.0471 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 | | -0.670165 | | 7 6 | 1 1 | 55 | | 0.670165 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.137159 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.137159 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.137159 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.137159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190028 Printed all double excitations greater than 0.062364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7545 % Double Excitation Contribution : 64.2455 % ||T1||/||T2|| : 0.7460 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 | | 0.422159 | | 7 6 | 1 1 | 55 | | 0.422159 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.605595 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.318256 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.318256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.119590 Printed all double excitations greater than 0.160307 ******************************************************************************* -------------------------- 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 0.4846222813 13.1872430934 2 0.4937117157 13.4345791849 3 0.5148782221 14.0105491227 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.305536159099745 @@ 4 2 -192.296446724708005 @@ 4 3 -192.275280218316141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8198 % Double Excitation Contribution (+/-): 0.1097 % / 78.0704 % ||T1||/||T2|| : 0.5283 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 | | 0.329033 | | 7 6 | 1 1 | 55 | | -0.329033 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.577294 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.424383 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.424383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.093423 Printed all double excitations greater than 0.176839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3486 % Double Excitation Contribution (+/-): 0.1153 % / 2.5361 % ||T1||/||T2|| : 6.0594 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 | | 0.695427 | | 7 6 | 1 1 | 55 | | 0.695427 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.097593 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.097593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2509 % Double Excitation Contribution (+/-): 0.1225 % / 4.6266 % ||T1||/||T2|| : 4.4785 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 | | 0.688507 | | 7 6 | 1 1 | 55 | | -0.688507 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.170685 | | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.056915 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.056915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043585 ******************************************************************************* -------------------------- 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 0.1382165202 3.7610628342 2 0.1692906777 4.6066336738 3 0.6809838520 18.5305132371 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.651941920248987 @@ 5 2 -192.620867762717808 @@ 5 3 -192.109174588425759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5538 % Double Excitation Contribution : 3.4462 % ||T1||/||T2|| : 5.2931 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 | | 0.693378 | | 3 7 | 1 1 | 129 | | -0.693377 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042218 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.090832 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042218 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.090832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2512 % Double Excitation Contribution : 3.7488 % ||T1||/||T2|| : 5.0671 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 | | 0.691980 | | 3 7 | 1 1 | 129 | | 0.691980 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.061148 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.088006 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.061148 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.088006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0463 % Double Excitation Contribution : 99.9537 % ||T1||/||T2|| : 0.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.015096 | | 2 6 | 1 1 | 114 | | 0.008862 | | 3 7 | 1 1 | 129 | | 0.008864 | | 5 1 | 1 2 | 29 | | -0.005703 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.598704 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.312083 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.598816 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.312142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.004305 Printed all double excitations greater than 0.199954 ******************************************************************************* -------------------------- 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 0.1053096521 2.8656214033 2 0.1267752956 3.4497312777 3 0.6301573306 17.1474532352 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.684848788345874 @@ 5 2 -192.663383144781022 @@ 5 3 -192.160001109826226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.2445 % / 0.5200 % ||T1||/||T2|| : 11.3925 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 | | 0.701023 | | 3 7 | 1 1 | 129 | | 0.701022 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.026500 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021634 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.029162 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021634 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029162 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.026500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1437 % Double Excitation Contribution (+/-): 0.1642 % / 0.6921 % ||T1||/||T2|| : 10.7600 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 | | -0.702012 | | 3 7 | 1 1 | 129 | | 0.702010 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.033644 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029266 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.033644 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0590 % Double Excitation Contribution (+/-): 0.0290 % / 99.9120 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.015945 | | 1 5 | 2 1 | 88 | | 0.006203 | | 2 6 | 1 1 | 114 | | -0.010084 | | 3 7 | 1 1 | 129 | | -0.010080 | | 5 1 | 1 2 | 29 | | -0.006438 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.680274 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.680074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.004857 Printed all double excitations greater than 0.199941 ******************************************************************************* -------------------------- 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 0.1634428064 4.4475050011 2 0.3194496844 8.6926680976 3 0.6061213254 16.4934002625 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.626715634014346 @@ 6 2 -192.470708756020628 @@ 6 3 -192.184037115038194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3062 % Double Excitation Contribution : 3.6938 % ||T1||/||T2|| : 5.1061 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 | | 0.968407 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.062694 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | 0.039442 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.100898 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.070396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2130 % Double Excitation Contribution : 3.7870 % ||T1||/||T2|| : 5.0405 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 | | 0.967295 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.052467 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.053104 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.106622 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.078823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2388 % Double Excitation Contribution : 99.7612 % ||T1||/||T2|| : 0.0489 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 | | 0.047266 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.687537 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.647416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.009773 Printed all double excitations greater than 0.199761 ******************************************************************************* -------------------------- 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 0.1432328893 3.8975651811 2 0.3139441766 8.5428556094 3 0.5824688397 15.8497833871 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.646925551150986 @@ 6 2 -192.476214263828780 @@ 6 3 -192.207689600719476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2021 % / 0.7022 % ||T1||/||T2|| : 10.4679 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 | | 0.983396 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.043488 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026610 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.036999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7945 % Double Excitation Contribution (+/-): 0.3069 % / 0.8986 % ||T1||/||T2|| : 9.0527 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 | | 0.981427 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.030343 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029169 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.048448 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031235 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040619 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.028690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2142 % Double Excitation Contribution (+/-): 13.6504 % / 86.1354 % ||T1||/||T2|| : 0.0463 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 | | 0.044187 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.483751 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.357806 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.725900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.009257 Printed all double excitations greater than 0.199786 ******************************************************************************* -------------------------- 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 0.1634428007 4.4475048469 2 0.3194496826 8.6926680499 3 0.6061209810 16.4933908906 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.626715639682232 @@ 7 2 -192.470708757775839 @@ 7 3 -192.184037459448490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3062 % Double Excitation Contribution : 3.6938 % ||T1||/||T2|| : 5.1061 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 | | 0.968407 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.062694 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.039442 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.100898 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.070396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2130 % Double Excitation Contribution : 3.7870 % ||T1||/||T2|| : 5.0405 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 | | 0.967295 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.053103 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.052467 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.078824 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.106621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2387 % Double Excitation Contribution : 99.7613 % ||T1||/||T2|| : 0.0489 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 | | 0.047265 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.687534 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.647421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.009772 Printed all double excitations greater than 0.199761 ******************************************************************************* -------------------------- 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 0.1432328884 3.8975651575 2 0.3139441767 8.5428556121 3 0.5824688397 15.8497833870 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.646925552016143 @@ 7 2 -192.476214263730526 @@ 7 3 -192.207689600723995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2021 % / 0.7022 % ||T1||/||T2|| : 10.4679 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 | | 0.983396 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026610 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.043488 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.036999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7945 % Double Excitation Contribution (+/-): 0.3069 % / 0.8986 % ||T1||/||T2|| : 9.0527 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 | | 0.981427 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.028690 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029169 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.030342 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031235 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040619 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.048448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2142 % Double Excitation Contribution (+/-): 13.6504 % / 86.1354 % ||T1||/||T2|| : 0.0463 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 | | 0.044187 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.357806 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.483830 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.009257 Printed all double excitations greater than 0.199786 ******************************************************************************* -------------------------- 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 0.1382165202 3.7610628356 2 0.1436575254 3.9091201186 3 0.6332350898 17.2312033251 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.651941920198510 @@ 8 2 -192.646500914996523 @@ 8 3 -192.156923350559737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5538 % Double Excitation Contribution : 3.4462 % ||T1||/||T2|| : 5.2931 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 | | 0.693377 | | 3 6 | 1 1 | 55 | | 0.693378 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.072742 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060308 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.072742 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.060308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8840 % Double Excitation Contribution : 3.1160 % ||T1||/||T2|| : 5.5761 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 | | 0.694475 | | 3 6 | 1 1 | 55 | | -0.694475 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073185 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.056501 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073185 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.056501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1065 % Double Excitation Contribution : 99.8935 % ||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 7 | 1 1 | 70 | | -0.022332 | | 3 6 | 1 1 | 55 | | 0.022332 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.684397 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.684408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.006526 Printed all double excitations greater than 0.199894 ******************************************************************************* -------------------------- 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 0.1267752949 3.4497312571 2 0.1448441684 3.9414103176 3 0.6008195652 16.3491320282 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.663383145536869 @@ 8 2 -192.645314271983665 @@ 8 3 -192.189338875256681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1437 % Double Excitation Contribution (+/-): 0.1642 % / 0.6921 % ||T1||/||T2|| : 10.7600 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 | | 0.702011 | | 3 6 | 1 1 | 55 | | 0.702011 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033538 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029372 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.033538 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0267 % Double Excitation Contribution (+/-): 0.1877 % / 0.7856 % ||T1||/||T2|| : 10.0865 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 | | -0.702173 | | 3 6 | 1 1 | 55 | | 0.702173 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033353 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030943 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033353 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1386 % Double Excitation Contribution (+/-): 98.3890 % / 1.4724 % ||T1||/||T2|| : 0.0373 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 | | -0.025960 | | 3 6 | 1 1 | 55 | | 0.025960 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.960758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.007446 Printed all double excitations greater than 0.199861 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 : -192.7901584404085042 Iter. 1: Coupled cluster CC3 energy : -192.8036410983656026 Iter. 2: Coupled cluster CC3 energy : -192.8033462441498784 Iter. 3: Coupled cluster CC3 energy : -192.8038247839491817 Iter. 4: Coupled cluster CC3 energy : -192.8039321734183886 Iter. 5: Coupled cluster CC3 energy : -192.8038760963023321 Iter. 6: Coupled cluster CC3 energy : -192.8038880530139636 Iter. 7: Coupled cluster CC3 energy : -192.8038882251479151 Iter. 8: Coupled cluster CC3 energy : -192.8038872917198603 Iter. 9: Coupled cluster CC3 energy : -192.8038874845552186 Iter. 10: Coupled cluster CC3 energy : -192.8038873917932392 Iter. 11: Coupled cluster CC3 energy : -192.8038874238189067 Iter. 12: Coupled cluster CC3 energy : -192.8038874312626945 CC3 energy converged to within 0.10D-07 is -192.803887431263 Final 2-norm of the CC vector function: 2.54057789D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.2530105545 Total RSTAR energy: -192.7901584404 Total CC3 energy: -192.8038874313 +--------------------------------------------+ ! 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= 0.531001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3167817950 8.6200711349 2 0.3209335972 8.7330474180 3 0.3690283806 10.0417730498 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.487105636247378 @@ 1 2 -192.482953834109878 @@ 1 3 -192.434859050630706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0077 % Double Excitation Contribution : 99.9923 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.005393 | | 6 6 | 3 1 | 115 | | -0.002108 | | 7 7 | 1 1 | 128 | | -0.005393 | | 7 7 | 3 1 | 130 | | -0.002108 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.353506 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.353506 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.783377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6047 % Double Excitation Contribution : 99.3953 % ||T1||/||T2|| : 0.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.054319 | | 7 7 | 1 1 | 128 | | -0.054319 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392100 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392100 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.459195 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224895 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.459195 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224895 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.243282 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.243282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.015553 Printed all double excitations greater than 0.199394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3600 % Double Excitation Contribution : 99.6400 % ||T1||/||T2|| : 0.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.040687 | | 7 7 | 1 1 | 128 | | -0.040687 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.275849 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.295881 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.275849 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.446891 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.208879 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.446891 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208879 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.269520 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.283224 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.269520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.011999 Printed all double excitations greater than 0.199640 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= 0.369028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328023 8.925951 2 0.331564 9.022314 3 0.380270 10.347679 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= 0.380270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327303 8.906356 2 0.330879 9.003687 3 0.379547 10.327993 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= 0.379547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327346 8.907539 2 0.330923 9.004866 3 0.379590 10.329171 Converged root to diff. -0.000043 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.424297382427596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.007465 | | 7 7 | 1 1 | 128 | | -0.007465 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.361828 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.361828 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.771665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.002299 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6520 % Double Excitation Contribution : 99.3480 % ||T1||/||T2|| : 0.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.056423 | | 7 7 | 1 1 | 128 | | -0.056423 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392094 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392094 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457963 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227332 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457963 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227332 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241686 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.016149 Printed all double excitations greater than 0.199347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3441 % Double Excitation Contribution : 99.6559 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.039743 | | 7 7 | 1 1 | 128 | | -0.039743 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.255215 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.266142 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.255215 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.449024 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.209833 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.449024 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.209833 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.280841 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.317394 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.280841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.011731 Printed all double excitations greater than 0.199656 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= 0.330923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330408 8.990857 2 0.333842 9.084300 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= 0.333842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330237 8.986193 2 0.333670 9.079631 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= 0.333670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330246 8.986457 2 0.333680 9.079890 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.470207612533130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||T1||/||T2|| : 0.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.008048 | | 7 7 | 1 1 | 128 | | -0.008048 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364010 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364010 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.002457 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6654 % Double Excitation Contribution : 99.3346 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.057007 | | 7 7 | 1 1 | 128 | | -0.057007 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.391984 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.391984 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457700 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227943 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457700 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227943 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241303 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.016314 Printed all double excitations greater than 0.199334 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330443 8.991824 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330432 8.991522 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.473455055767630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||T1||/||T2|| : 0.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.008046 | | 7 7 | 1 1 | 128 | | -0.008046 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364016 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364016 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.002457 Printed all double excitations greater than 0.199985 -------------------------- 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= 0.537738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3277274469 8.9179174730 2 0.3329684255 9.0605317562 3 0.3625063677 9.8643000490 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.476159984388744 @@ 1 2 -192.470919005757310 @@ 1 3 -192.441381063601426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3522 % Double Excitation Contribution (+/-): 95.4903 % / 0.1575 % ||T1||/||T2|| : 0.2133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.145893 | | 7 7 | 1 1 | 128 | | -0.145893 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.968399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.041724 Printed all double excitations greater than 0.195599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7760 % Double Excitation Contribution (+/-): 0.0113 % / 99.2127 % ||T1||/||T2|| : 0.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.061747 | | 7 7 | 1 1 | 128 | | 0.061747 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.968293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.017619 Printed all double excitations greater than 0.199222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0034 % Double Excitation Contribution (+/-): 0.1210 % / 92.8755 % ||T1||/||T2|| : 0.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.185748 | | 7 7 | 1 1 | 128 | | 0.185748 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.939456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.052928 Printed all double excitations greater than 0.192869 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= 0.362506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342384 9.316737 2 0.345062 9.389609 3 0.375853 10.227493 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= 0.375853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341358 9.288832 2 0.344211 9.366454 3 0.374918 10.202047 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= 0.374918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341428 9.290733 2 0.344271 9.368079 3 0.374981 10.203748 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.428906585864468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0715 % Double Excitation Contribution (+/-): 94.7681 % / 0.1604 % ||T1||/||T2|| : 0.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.157550 | | 7 7 | 1 1 | 128 | | -0.157550 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.964297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.045040 Printed all double excitations greater than 0.194863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7811 % Double Excitation Contribution (+/-): 0.0106 % / 99.2083 % ||T1||/||T2|| : 0.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.061965 | | 7 7 | 1 1 | 128 | | 0.061965 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.969912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.017676 Printed all double excitations greater than 0.199217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1373 % Double Excitation Contribution (+/-): 0.1241 % / 91.7386 % ||T1||/||T2|| : 0.2976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.200287 | | 7 7 | 1 1 | 128 | | 0.200287 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.935214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.057052 Printed all double excitations greater than 0.191690 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= 0.344271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343763 9.354278 2 0.346208 9.420793 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= 0.346208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343623 9.350459 2 0.346087 9.417519 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= 0.346087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343632 9.350696 2 0.346095 9.417723 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.457792483062036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2196 % Double Excitation Contribution (+/-): 94.6195 % / 0.1610 % ||T1||/||T2|| : 0.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.159846 | | 7 7 | 1 1 | 128 | | -0.159846 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.045693 Printed all double excitations greater than 0.194710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7846 % Double Excitation Contribution (+/-): 0.0105 % / 99.2049 % ||T1||/||T2|| : 0.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.062103 | | 7 7 | 1 1 | 128 | | 0.062103 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.970116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.017715 Printed all double excitations greater than 0.199214 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343810 9.355536 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343797 9.355186 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.460090658855449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2196 % Double Excitation Contribution (+/-): 94.6195 % / 0.1610 % ||T1||/||T2|| : 0.2347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.159846 | | 7 7 | 1 1 | 128 | | -0.159846 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.045693 Printed all double excitations greater than 0.194710 ******************************************************************************* -------------------------- 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= 0.652564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1702929962 4.6339081478 2 0.3160123447 8.5991333272 3 0.4365165716 11.8782201446 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.633594435066755 @@ 2 2 -192.487875086543596 @@ 2 3 -192.367370859633922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6319 % Double Excitation Contribution : 7.3681 % ||T1||/||T2|| : 3.5457 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 | | 0.959349 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.118171 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.153381 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.097812 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.087150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192491 Printed all double excitations greater than 0.054288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6999 % Double Excitation Contribution : 99.3001 % ||T1||/||T2|| : 0.0840 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 | | 0.083287 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.534321 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.016732 Printed all double excitations greater than 0.199299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.012029 | | 8 7 | 1 1 | 109 | | -0.012029 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.483033 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.483033 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.483033 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.483034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.003434 Printed all double excitations greater than 0.199971 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= 0.436517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170339 4.635167 2 0.335592 9.131933 3 0.452613 12.316222 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= 0.452613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170338 4.635125 2 0.334289 9.096479 3 0.451529 12.286727 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= 0.451529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170336 4.635086 2 0.334375 9.098804 3 0.451602 12.288727 Converged root to diff. -0.000074 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.352285016166746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0721 % Double Excitation Contribution : 6.9279 % ||T1||/||T2|| : 3.6653 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 | | 0.961661 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.115264 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.150801 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.092142 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.078502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192948 Printed all double excitations greater than 0.052642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4702 % Double Excitation Contribution : 99.5298 % ||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 | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.068131 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.206830 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.519145 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.780750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.013715 Printed all double excitations greater than 0.199529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.012148 | | 8 7 | 1 1 | 109 | | -0.012148 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.482892 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.482892 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.482892 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.482892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.003468 Printed all double excitations greater than 0.199970 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= 0.334375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170347 4.635368 2 0.343398 9.344348 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= 0.343398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170347 4.635372 2 0.342742 9.326472 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= 0.342742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170346 4.635348 2 0.342788 9.327736 Converged root to diff. -0.000046 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.461099431715866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2545 % Double Excitation Contribution : 6.7455 % ||T1||/||T2|| : 3.7181 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 | | 0.962619 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.113936 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.149603 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.089707 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.075100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3941 % Double Excitation Contribution : 99.6059 % ||T1||/||T2|| : 0.0629 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 | | 0.062303 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.213781 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.512094 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.782515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.012556 Printed all double excitations greater than 0.199605 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170349 4.635440 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.633538142010735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4896 % Double Excitation Contribution : 6.5104 % ||T1||/||T2|| : 3.7895 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 | | 0.963853 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.112115 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.147925 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.086493 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.070875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.193380 Printed all double excitations greater than 0.051031 ******************************************************************************* -------------------------- 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= 0.529064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1567870638 4.2663930324 2 0.2997953597 8.1578467170 3 0.3296439341 8.9700677433 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.647100367457483 @@ 2 2 -192.504092071567243 @@ 2 3 -192.474243497161211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9881 % Double Excitation Contribution (+/-): 0.5202 % / 1.4917 % ||T1||/||T2|| : 6.9789 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 | | 0.984161 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.046181 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.060223 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.064785 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029152 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.036580 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.045101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2205 % Double Excitation Contribution (+/-): 71.4056 % / 28.3739 % ||T1||/||T2|| : 0.0470 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 | | -0.046432 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.373753 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.816005 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.204485 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.267285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.009392 Printed all double excitations greater than 0.199779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0139 % / 99.9840 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | -0.003184 | | 8 7 | 1 1 | 109 | | 0.003184 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.482624 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.482624 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.482624 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.482624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.000919 Printed all double excitations greater than 0.199998 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= 0.329644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156626 4.262005 2 0.313615 8.533893 3 0.342414 9.317569 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= 0.342414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156634 4.262232 2 0.312809 8.511953 3 0.341664 9.297150 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= 0.341664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156630 4.262132 2 0.312856 8.513248 3 0.341708 9.298355 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.462179154228892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1040 % Double Excitation Contribution (+/-): 0.4805 % / 1.4155 % ||T1||/||T2|| : 7.1932 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 | | 0.984770 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045002 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.059114 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063619 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032865 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.042172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1455 % Double Excitation Contribution (+/-): 68.4579 % / 31.3966 % ||T1||/||T2|| : 0.0382 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 | | -0.037515 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.393461 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.797543 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.210409 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.283810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.007628 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0146 % / 99.9834 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | -0.003150 | | 8 7 | 1 1 | 109 | | 0.003150 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481931 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.481931 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.481931 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.481931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.000911 Printed all double excitations greater than 0.199998 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= 0.312856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156615 4.261718 2 0.314660 8.562346 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= 0.314660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156624 4.261951 2 0.314549 8.559310 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= 0.314549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156623 4.261936 2 0.314556 8.559498 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.489331650933764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1179 % Double Excitation Contribution (+/-): 0.4756 % / 1.4065 % ||T1||/||T2|| : 7.2202 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 | | 0.984846 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044832 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058935 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063449 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032427 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.041890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1375 % Double Excitation Contribution (+/-): 68.0571 % / 31.8054 % ||T1||/||T2|| : 0.0371 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 | | -0.036437 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.396158 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.795004 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.211141 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.285913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.007415 Printed all double excitations greater than 0.199862 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156502 4.258646 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156502 4.258632 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.647385583011697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1868 % Double Excitation Contribution (+/-): 0.4535 % / 1.3598 % ||T1||/||T2|| : 7.3587 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 | | 0.985212 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044053 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058191 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062665 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.030358 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026931 ******************************************************************************* -------------------------- 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= 0.652564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1702929962 4.6339081478 2 0.3160123447 8.5991333271 3 0.4365165716 11.8782201445 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.633594435063685 @@ 3 2 -192.487875086547234 @@ 3 3 -192.367370859637248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6319 % Double Excitation Contribution : 7.3681 % ||T1||/||T2|| : 3.5457 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 | | 0.959349 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.118171 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.153381 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.087150 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.097812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192491 Printed all double excitations greater than 0.054288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6999 % Double Excitation Contribution : 99.3001 % ||T1||/||T2|| : 0.0840 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 | | 0.083287 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.534321 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.016732 Printed all double excitations greater than 0.199299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 92 | | -0.012029 | | 8 6 | 1 1 | 81 | | -0.012029 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.483033 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.483032 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.483035 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.483033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.003434 Printed all double excitations greater than 0.199971 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= 0.436517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170339 4.635167 2 0.335592 9.131933 3 0.452613 12.316222 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= 0.452613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170338 4.635125 2 0.334289 9.096479 3 0.451529 12.286727 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= 0.451529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170336 4.635086 2 0.334375 9.098804 3 0.451602 12.288727 Converged root to diff. -0.000074 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.352285016166661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0721 % Double Excitation Contribution : 6.9279 % ||T1||/||T2|| : 3.6653 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 | | 0.961661 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.115264 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.150801 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.078502 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.092142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192948 Printed all double excitations greater than 0.052642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4702 % Double Excitation Contribution : 99.5298 % ||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 | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.068131 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.519145 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.206830 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.780750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.013715 Printed all double excitations greater than 0.199529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 92 | | -0.012148 | | 8 6 | 1 1 | 81 | | -0.012148 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.482892 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.482892 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.482893 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.482892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.003468 Printed all double excitations greater than 0.199970 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= 0.334375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170347 4.635368 2 0.343398 9.344348 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= 0.343398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170347 4.635372 2 0.342742 9.326472 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= 0.342742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170346 4.635348 2 0.342788 9.327736 Converged root to diff. -0.000046 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.461099431715866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2545 % Double Excitation Contribution : 6.7455 % ||T1||/||T2|| : 3.7181 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 | | 0.962619 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.113936 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.149603 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.075100 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.089707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3941 % Double Excitation Contribution : 99.6059 % ||T1||/||T2|| : 0.0629 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 | | 0.062303 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.512094 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.213781 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.782515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.012556 Printed all double excitations greater than 0.199605 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170349 4.635440 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.633538142009598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4896 % Double Excitation Contribution : 6.5104 % ||T1||/||T2|| : 3.7895 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 | | 0.963853 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.112115 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.147925 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.070875 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.086493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.193380 Printed all double excitations greater than 0.051031 ******************************************************************************* -------------------------- 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= 0.550027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1568052322 4.2668874196 2 0.2981692967 8.1135992933 3 0.3371973255 9.1756059800 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.647082199058332 @@ 3 2 -192.505718134519640 @@ 3 3 -192.466690105717731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9724 % Double Excitation Contribution (+/-): 0.5258 % / 1.5017 % ||T1||/||T2|| : 6.9513 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 | | 0.984079 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.060364 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.064936 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.046335 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.045483 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029439 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.037095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2323 % Double Excitation Contribution (+/-): 71.7767 % / 27.9910 % ||T1||/||T2|| : 0.0483 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 | | -0.047678 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.203705 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.371176 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.818319 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.265137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.009639 Printed all double excitations greater than 0.199768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7230 % Double Excitation Contribution (+/-): 26.8002 % / 71.4768 % ||T1||/||T2|| : 0.1324 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 | | 0.129502 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.263269 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.579375 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.500102 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.480508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.026253 Printed all double excitations greater than 0.198270 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= 0.337197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156632 4.262170 2 0.313139 8.520947 3 0.352420 9.589827 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= 0.352420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156642 4.262436 2 0.312170 8.494578 3 0.351428 9.562837 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= 0.351428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156637 4.262311 2 0.312234 8.496306 3 0.351493 9.564604 Converged root to diff. -0.000065 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.452394690807523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0987 % Double Excitation Contribution (+/-): 0.4822 % / 1.4192 % ||T1||/||T2|| : 7.1829 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 | | 0.984743 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.059169 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063676 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045049 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.042329 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1483 % Double Excitation Contribution (+/-): 68.5922 % / 31.2595 % ||T1||/||T2|| : 0.0385 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 | | -0.037892 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.210087 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.392635 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.798390 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.283107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.007703 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4770 % Double Excitation Contribution (+/-): 30.0910 % / 68.4320 % ||T1||/||T2|| : 0.1224 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 | | 0.119218 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.250468 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.570896 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.528787 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.470654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.024307 Printed all double excitations greater than 0.198517 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= 0.312234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156615 4.261708 2 0.314699 8.563393 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= 0.314699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156627 4.262027 2 0.314547 8.559248 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= 0.314547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156626 4.262007 2 0.314556 8.559504 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.489331423718056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1182 % Double Excitation Contribution (+/-): 0.4756 % / 1.4063 % ||T1||/||T2|| : 7.2208 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 | | 0.984847 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058928 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063443 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044830 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.041891 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.032421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1373 % Double Excitation Contribution (+/-): 68.0431 % / 31.8196 % ||T1||/||T2|| : 0.0371 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 | | -0.036420 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.211165 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.396231 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.794917 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.285998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.007411 Printed all double excitations greater than 0.199863 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156502 4.258646 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156502 4.258632 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.647385579359593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1868 % Double Excitation Contribution (+/-): 0.4535 % / 1.3598 % ||T1||/||T2|| : 7.3587 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 | | 0.985212 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058191 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062665 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044053 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040082 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.030358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026931 ******************************************************************************* -------------------------- 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= 0.531001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3209338377 8.7330539640 2 0.3927154026 10.6863297044 3 0.4210073782 11.4561935236 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.482953593549894 @@ 4 2 -192.411172028696228 @@ 4 3 -192.382880053057619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3259 % Double Excitation Contribution : 99.6741 % ||T1||/||T2|| : 0.0572 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 | | 0.039873 | | 7 6 | 1 1 | 55 | | 0.039873 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.674152 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.466397 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.466397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.011417 Printed all double excitations greater than 0.199674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1755 % Double Excitation Contribution : 96.8245 % ||T1||/||T2|| : 0.1811 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 | | 0.125223 | | 7 6 | 1 1 | 55 | | -0.125223 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.483825 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.483825 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.483825 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.483825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.035640 Printed all double excitations greater than 0.196799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0555 % Double Excitation Contribution : 96.9445 % ||T1||/||T2|| : 0.1775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.122933 | | 7 6 | 1 1 | 55 | | -0.122933 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.310827 | | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.387913 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.564370 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.564370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.034960 Printed all double excitations greater than 0.196921 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= 0.421007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328330 8.934314 2 0.400651 10.902267 3 0.428266 11.653709 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= 0.428266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327866 8.921680 2 0.400155 10.888760 3 0.427814 11.641402 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= 0.427814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327895 8.922470 2 0.400186 10.889607 3 0.427842 11.642173 Converged root to diff. -0.000028 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.376045415675776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3433 % Double Excitation Contribution : 99.6567 % ||T1||/||T2|| : 0.0587 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 | | 0.040937 | | 7 6 | 1 1 | 55 | | 0.040937 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673439 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465885 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.011718 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4772 % Double Excitation Contribution : 96.5228 % ||T1||/||T2|| : 0.1898 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 | | 0.131062 | | 7 6 | 1 1 | 55 | | -0.131062 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482899 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482899 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482899 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.037294 Printed all double excitations greater than 0.196492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5105 % Double Excitation Contribution : 96.4895 % ||T1||/||T2|| : 0.1907 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 | | -0.131809 | | 7 6 | 1 1 | 55 | | -0.131809 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.284990 | | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.383593 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.573263 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.573263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.037473 Printed all double excitations greater than 0.196458 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= 0.400186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329644 8.970082 2 0.402054 10.940435 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= 0.402054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329527 8.966892 2 0.401929 10.937031 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= 0.401929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329535 8.967105 2 0.401937 10.937260 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.401950519254768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3474 % Double Excitation Contribution : 99.6526 % ||T1||/||T2|| : 0.0590 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 | | 0.041186 | | 7 6 | 1 1 | 55 | | 0.041186 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673317 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465761 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.011789 Printed all double excitations greater than 0.199652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5592 % Double Excitation Contribution : 96.4408 % ||T1||/||T2|| : 0.1921 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 | | 0.132606 | | 7 6 | 1 1 | 55 | | -0.132606 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482650 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482650 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482650 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.037732 Printed all double excitations greater than 0.196409 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333922 9.086490 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333664 9.079469 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333680 9.079883 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.470207867888007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3602 % Double Excitation Contribution : 99.6398 % ||T1||/||T2|| : 0.0601 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 | | 0.041943 | | 7 6 | 1 1 | 55 | | 0.041943 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.672756 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465531 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.012003 Printed all double excitations greater than 0.199639 ******************************************************************************* -------------------------- 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= 0.514878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816877906 7.6651146967 2 0.3346690481 9.1068080501 3 0.3643899987 9.9155562559 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.522199640682089 @@ 4 2 -192.469218383198609 @@ 4 3 -192.439497432600916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5548 % Double Excitation Contribution (+/-): 0.0696 % / 99.3756 % ||T1||/||T2|| : 0.0747 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 | | 0.051737 | | 7 6 | 1 1 | 55 | | -0.051737 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.688562 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.466605 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.466605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.014897 Printed all double excitations greater than 0.199444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7758 % Double Excitation Contribution (+/-): 0.0111 % / 99.2130 % ||T1||/||T2|| : 0.0884 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 | | 0.061741 | | 7 6 | 1 1 | 55 | | 0.061741 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.413263 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.555321 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.555321 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.413263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.017616 Printed all double excitations greater than 0.199223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1582 % Double Excitation Contribution (+/-): 0.1215 % / 92.7203 % ||T1||/||T2|| : 0.2777 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 | | -0.187798 | | 7 6 | 1 1 | 55 | | -0.187798 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.546542 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.392403 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.392403 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.546542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.053510 Printed all double excitations greater than 0.192709 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= 0.364390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292233 7.952072 2 0.344942 9.386359 3 0.375722 10.223921 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= 0.375722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291492 7.931899 2 0.344219 9.366682 3 0.374928 10.202299 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= 0.374928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291544 7.933317 2 0.344270 9.368062 3 0.374981 10.203744 Converged root to diff. -0.000053 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.428906731234747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5846 % Double Excitation Contribution (+/-): 0.0728 % / 99.3426 % ||T1||/||T2|| : 0.0767 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 | | 0.053131 | | 7 6 | 1 1 | 55 | | -0.053131 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687937 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465806 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.015291 Printed all double excitations greater than 0.199415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7813 % Double Excitation Contribution (+/-): 0.0106 % / 99.2081 % ||T1||/||T2|| : 0.0887 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 | | 0.061971 | | 7 6 | 1 1 | 55 | | 0.061971 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.420198 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.549712 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.549712 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.420198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.017678 Printed all double excitations greater than 0.199217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1382 % Double Excitation Contribution (+/-): 0.1241 % / 91.7377 % ||T1||/||T2|| : 0.2976 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 | | -0.200297 | | 7 6 | 1 1 | 55 | | -0.200297 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.538899 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.396311 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.396311 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.538899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.057055 Printed all double excitations greater than 0.191689 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= 0.344270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293532 7.987416 2 0.346208 9.420795 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= 0.346208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293409 7.984053 2 0.346087 9.417520 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= 0.346087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293416 7.984262 2 0.346095 9.417723 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.457792456567546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5912 % Double Excitation Contribution (+/-): 0.0733 % / 99.3355 % ||T1||/||T2|| : 0.0771 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 | | 0.053436 | | 7 6 | 1 1 | 55 | | -0.053436 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687858 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465623 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.015378 Printed all double excitations greater than 0.199408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7845 % Double Excitation Contribution (+/-): 0.0105 % / 99.2050 % ||T1||/||T2|| : 0.0889 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 | | 0.062103 | | 7 6 | 1 1 | 55 | | 0.062103 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.421456 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.548660 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.548660 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.421456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.017715 Printed all double excitations greater than 0.199214 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296710 8.073887 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296510 8.068436 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296522 8.068769 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.507365617966229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6024 % Double Excitation Contribution (+/-): 0.0743 % / 99.3233 % ||T1||/||T2|| : 0.0778 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 | | 0.053948 | | 7 6 | 1 1 | 55 | | -0.053948 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687649 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465382 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.015523 Printed all double excitations greater than 0.199397 ******************************************************************************* -------------------------- 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= 0.680984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1389969296 3.7822988542 2 0.1695268228 4.6130595094 3 0.4222528733 11.4900851691 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.664890501704548 @@ 5 2 -192.634360608452909 @@ 5 3 -192.381634557963622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0041 % Double Excitation Contribution : 4.9959 % ||T1||/||T2|| : 4.3608 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 | | 0.687768 | | 3 7 | 1 1 | 129 | | -0.687768 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055743 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110602 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.055743 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.110602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3010 % Double Excitation Contribution : 5.6990 % ||T1||/||T2|| : 4.0678 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 | | 0.684965 | | 3 7 | 1 1 | 129 | | 0.684965 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.083416 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110142 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.083416 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.110142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2094 % Double Excitation Contribution : 99.7906 % ||T1||/||T2|| : 0.0458 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 | | 0.032068 | | 3 7 | 1 1 | 129 | | -0.032068 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.618308 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.298960 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.618308 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.298960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009153 Printed all double excitations greater than 0.199790 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= 0.422253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138629 3.772285 2 0.168645 4.589062 3 0.444539 12.096527 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= 0.444539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138657 3.773041 2 0.168708 4.590765 3 0.442848 12.050498 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= 0.442848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138654 3.772967 2 0.168701 4.590597 3 0.442977 12.054028 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= 0.442977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138654 3.772973 2 0.168702 4.590609 3 0.442967 12.053757 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.360919980563068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1786 % Double Excitation Contribution : 4.8214 % ||T1||/||T2|| : 4.4431 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 | | 0.688400 | | 3 7 | 1 1 | 129 | | -0.688400 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054179 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.108900 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054179 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.108900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5561 % Double Excitation Contribution : 5.4439 % ||T1||/||T2|| : 4.1676 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 | | 0.685886 | | 3 7 | 1 1 | 129 | | 0.685886 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.080445 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107804 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.080445 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.107804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1613 % Double Excitation Contribution : 99.8387 % ||T1||/||T2|| : 0.0402 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 | | 0.028104 | | 3 7 | 1 1 | 129 | | -0.028104 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615812 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.302219 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.615812 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.302219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.008032 Printed all double excitations greater than 0.199839 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= 0.168702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138371 3.765273 2 0.168084 4.573804 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= 0.168084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138370 3.765252 2 0.168083 4.573760 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.635804832445842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3286 % Double Excitation Contribution : 4.6714 % ||T1||/||T2|| : 4.5174 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 | | 0.688943 | | 3 7 | 1 1 | 129 | | -0.688943 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052797 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107293 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052797 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7673 % Double Excitation Contribution : 5.2327 % ||T1||/||T2|| : 4.2556 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 | | 0.686648 | | 3 7 | 1 1 | 129 | | 0.686648 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.077933 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.105703 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.077933 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.105703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045750 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138343 3.764508 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.665544307466092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3422 % Double Excitation Contribution : 4.6578 % ||T1||/||T2|| : 4.5243 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 | | 0.688993 | | 3 7 | 1 1 | 129 | | -0.688993 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052668 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107132 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052668 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043164 ******************************************************************************* -------------------------- 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= 0.630157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1090404828 2.9671424708 2 0.1293811585 3.5206404142 3 0.3783623440 10.2957631132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.694846948505301 @@ 5 2 -192.674506272735954 @@ 5 3 -192.425525087262741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9131 % Double Excitation Contribution (+/-): 0.3688 % / 0.7181 % ||T1||/||T2|| : 9.5397 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 | | 0.699865 | | 3 7 | 1 1 | 129 | | 0.699865 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.035432 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027924 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036089 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027924 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036089 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.035432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.2240 % / 1.0011 % ||T1||/||T2|| : 8.9794 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 | | -0.700668 | | 3 7 | 1 1 | 129 | | 0.700668 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.022424 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.043824 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036309 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.043824 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036309 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1931 % Double Excitation Contribution (+/-): 0.0365 % / 99.7704 % ||T1||/||T2|| : 0.0440 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 | | -0.030817 | | 3 7 | 1 1 | 129 | | 0.030817 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.690768 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.690767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008788 Printed all double excitations greater than 0.199807 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= 0.378362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108313 2.947359 2 0.128808 3.505048 3 0.399037 10.858356 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= 0.399037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108362 2.948688 2 0.128848 3.506121 3 0.397534 10.817442 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= 0.397534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108356 2.948518 2 0.128842 3.505966 3 0.397644 10.820443 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= 0.397644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108357 2.948531 2 0.128842 3.505978 3 0.397636 10.820223 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.406251530320219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.3537 % / 0.6980 % ||T1||/||T2|| : 9.6999 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 | | 0.699990 | | 3 7 | 1 1 | 129 | | 0.699990 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.034389 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027216 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035435 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027216 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035435 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.034389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8147 % Double Excitation Contribution (+/-): 0.2171 % / 0.9681 % ||T1||/||T2|| : 9.1306 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 | | -0.700811 | | 3 7 | 1 1 | 129 | | 0.700811 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.042772 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035654 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.042772 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1592 % Double Excitation Contribution (+/-): 0.0396 % / 99.8012 % ||T1||/||T2|| : 0.0399 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 | | -0.027949 | | 3 7 | 1 1 | 129 | | 0.027949 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.689708 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.689708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.007980 Printed all double excitations greater than 0.199841 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= 0.128842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107791 2.933147 2 0.128402 3.493987 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= 0.128402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107790 2.933109 2 0.128400 3.493952 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.675487059865475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.3408 % / 0.6801 % ||T1||/||T2|| : 9.8465 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 | | 0.700103 | | 3 7 | 1 1 | 129 | | 0.700103 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033491 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026603 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034842 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026603 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034842 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8495 % Double Excitation Contribution (+/-): 0.2112 % / 0.9393 % ||T1||/||T2|| : 9.2690 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 | | -0.700938 | | 3 7 | 1 1 | 129 | | 0.700938 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.041842 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035057 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.041842 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021453 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107757 2.932226 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.696130123361314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9810 % Double Excitation Contribution (+/-): 0.3400 % / 0.6790 % ||T1||/||T2|| : 9.8557 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 | | 0.700111 | | 3 7 | 1 1 | 129 | | 0.700111 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033441 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026570 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034808 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026570 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034808 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020189 ******************************************************************************* -------------------------- 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= 0.606121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608050633 4.3757283604 2 0.3097711137 8.4293007914 3 0.3699837957 10.0677712159 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.643082367962251 @@ 6 2 -192.494116317584371 @@ 6 3 -192.433903635576144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5270 % Double Excitation Contribution : 6.4730 % ||T1||/||T2|| : 3.8012 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 | | 0.956639 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.123294 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.073037 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.118888 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088776 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.057694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7161 % Double Excitation Contribution : 11.2839 % ||T1||/||T2|| : 2.8040 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 | | 0.933712 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.132550 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.217043 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.129227 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094271 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.077181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.188378 Printed all double excitations greater than 0.067183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9921 % Double Excitation Contribution : 93.0079 % ||T1||/||T2|| : 0.2742 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 | | 0.257887 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.521678 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.763811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.052885 Printed all double excitations greater than 0.192881 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= 0.369984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160944 4.379498 2 0.312603 8.506365 3 0.391760 10.660324 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= 0.391760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160934 4.379224 2 0.312425 8.501509 3 0.389963 10.611442 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= 0.389963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160933 4.379212 2 0.312432 8.501706 3 0.390104 10.615276 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= 0.390104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160933 4.379213 2 0.312432 8.501695 3 0.390093 10.614978 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.413794151853153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9596 % Double Excitation Contribution : 6.0404 % ||T1||/||T2|| : 3.9440 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 | | 0.958501 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.113856 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066098 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117849 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.087082 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.053863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0943 % Double Excitation Contribution : 8.9057 % ||T1||/||T2|| : 3.1983 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 | | 0.945246 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.122789 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.173525 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127945 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2104 % Double Excitation Contribution : 96.7896 % ||T1||/||T2|| : 0.1821 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 | | 0.052923 | | 1 6 | 2 1 | 83 | | 0.168483 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.542672 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.772216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.035835 Printed all double excitations greater than 0.196763 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= 0.312432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160968 4.380154 2 0.313021 8.517726 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= 0.313021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160968 4.380157 2 0.313019 8.517693 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.490867951798748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0798 % Double Excitation Contribution : 5.9202 % ||T1||/||T2|| : 3.9864 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 | | 0.959019 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.111198 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.064168 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117463 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.086530 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.052782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 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 | | 0.947661 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.119185 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.162925 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127467 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161022 4.381627 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.642865605893917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2731 % Double Excitation Contribution : 5.7269 % ||T1||/||T2|| : 4.0573 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 | | 0.959850 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.106851 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.061110 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.116806 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085599 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.050919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047862 ******************************************************************************* -------------------------- 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= 0.582469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1433743931 3.9014156960 2 0.3042595477 8.2793234528 3 0.3569721352 9.7137059243 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.660513038180824 @@ 6 2 -192.499627883533066 @@ 6 3 -192.446915296022212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2908 % / 1.1765 % ||T1||/||T2|| : 8.1947 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 | | 0.981634 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.042099 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.054631 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.035367 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045276 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.032929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2555 % Double Excitation Contribution (+/-): 2.6788 % / 3.0657 % ||T1||/||T2|| : 4.0507 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 | | 0.962334 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.092191 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.110391 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057371 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050291 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.153474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6622 % Double Excitation Contribution (+/-): 65.4509 % / 27.8869 % ||T1||/||T2|| : 0.2672 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 | | 0.056798 | | 1 6 | 2 1 | 83 | | -0.248077 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.378435 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.201241 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.796152 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.272397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.051623 Printed all double excitations greater than 0.193223 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= 0.356972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143201 3.896688 2 0.306900 8.351179 3 0.376166 10.236008 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= 0.376166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143214 3.897057 2 0.306738 8.346759 3 0.374727 10.196833 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= 0.374727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143210 3.896938 2 0.306737 8.346733 3 0.374836 10.199801 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= 0.374836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143210 3.896947 2 0.306737 8.346735 3 0.374828 10.199577 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.429059875621931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6135 % Double Excitation Contribution (+/-): 0.2799 % / 1.1066 % ||T1||/||T2|| : 8.4335 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 | | 0.981866 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.038297 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053629 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034385 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044702 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.030051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8311 % Double Excitation Contribution (+/-): 1.6658 % / 2.5031 % ||T1||/||T2|| : 4.7945 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 | | 0.969447 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.082195 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.092669 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057024 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049746 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.116429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8088 % Double Excitation Contribution (+/-): 36.2628 % / 59.9284 % ||T1||/||T2|| : 0.1990 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 | | 0.108921 | | 1 6 | 2 1 | 83 | | -0.160779 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.420881 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.591229 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.609721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.039032 Printed all double excitations greater than 0.196154 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= 0.306737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143167 3.895763 2 0.307285 8.361656 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= 0.307285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143168 3.895808 2 0.307286 8.361680 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -192.496601348278347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6344 % Double Excitation Contribution (+/-): 0.2769 % / 1.0887 % ||T1||/||T2|| : 8.4987 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 | | 0.981927 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.037333 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053329 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034095 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044506 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1426 % Double Excitation Contribution (+/-): 1.4874 % / 2.3699 % ||T1||/||T2|| : 4.9924 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 | | 0.970811 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.079311 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.088269 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056897 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049542 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.108637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039280 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143065 3.892984 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143064 3.892977 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 -192.660823162850249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6757 % Double Excitation Contribution (+/-): 0.2711 % / 1.0532 % ||T1||/||T2|| : 8.6320 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 | | 0.982065 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035364 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052743 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033537 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044141 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.027843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023016 ******************************************************************************* -------------------------- 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= 0.606121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608050635 4.3757283665 2 0.3097711199 8.4293009609 3 0.3699838315 10.0677721917 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.643082367738060 @@ 7 2 -192.494116311356692 @@ 7 3 -192.433903599715336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5270 % Double Excitation Contribution : 6.4730 % ||T1||/||T2|| : 3.8012 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 | | 0.956639 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.073037 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.123294 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.118888 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088776 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.057694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7161 % Double Excitation Contribution : 11.2839 % ||T1||/||T2|| : 2.8040 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 | | 0.933712 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.217043 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.132550 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094271 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.129226 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.077181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.188378 Printed all double excitations greater than 0.067183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9921 % Double Excitation Contribution : 93.0079 % ||T1||/||T2|| : 0.2742 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 | | 0.257887 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.521678 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.763811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.052885 Printed all double excitations greater than 0.192881 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= 0.369984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160944 4.379498 2 0.312603 8.506365 3 0.391760 10.660324 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= 0.391760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160934 4.379224 2 0.312425 8.501509 3 0.389963 10.611442 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= 0.389963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160933 4.379212 2 0.312432 8.501706 3 0.390104 10.615276 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= 0.390104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160933 4.379213 2 0.312432 8.501695 3 0.390093 10.614978 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.413794151839539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9596 % Double Excitation Contribution : 6.0404 % ||T1||/||T2|| : 3.9440 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 | | 0.958501 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066098 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.113856 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117849 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.087082 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.053863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0943 % Double Excitation Contribution : 8.9057 % ||T1||/||T2|| : 3.1983 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 | | 0.945246 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.173525 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.122789 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094763 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190887 Printed all double excitations greater than 0.059685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2104 % Double Excitation Contribution : 96.7896 % ||T1||/||T2|| : 0.1821 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 | | 0.052923 | | 1 7 | 2 1 | 91 | | 0.168483 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.542672 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.772216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.035835 Printed all double excitations greater than 0.196763 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= 0.312432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160968 4.380154 2 0.313021 8.517726 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= 0.313021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160968 4.380157 2 0.313019 8.517693 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.490867951800709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0798 % Double Excitation Contribution : 5.9202 % ||T1||/||T2|| : 3.9864 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 | | 0.959019 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.064168 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.111198 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117463 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.086530 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.052782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6083 % Double Excitation Contribution : 8.3917 % ||T1||/||T2|| : 3.3040 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 | | 0.947661 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.162925 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.119185 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094657 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161022 4.381627 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.642865605892581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2731 % Double Excitation Contribution : 5.7269 % ||T1||/||T2|| : 4.0573 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 | | 0.959850 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.061110 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.106851 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.116806 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085599 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.050919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047862 ******************************************************************************* -------------------------- 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= 0.582469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1433743930 3.9014156932 2 0.3042595479 8.2793234582 3 0.3569721357 9.7137059370 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.660513038283113 @@ 7 2 -192.499627883336302 @@ 7 3 -192.446915295556494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5327 % Double Excitation Contribution (+/-): 0.2908 % / 1.1765 % ||T1||/||T2|| : 8.1947 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 | | 0.981634 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.042099 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.035367 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.054631 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045276 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.032929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2555 % Double Excitation Contribution (+/-): 2.6788 % / 3.0657 % ||T1||/||T2|| : 4.0507 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 | | 0.962334 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.153474 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.110392 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.092189 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050291 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194171 Printed all double excitations greater than 0.047935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6622 % Double Excitation Contribution (+/-): 65.4509 % / 27.8869 % ||T1||/||T2|| : 0.2672 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 | | 0.056798 | | 1 7 | 2 1 | 91 | | -0.248077 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.796151 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.201209 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.378467 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.272366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.051623 Printed all double excitations greater than 0.193223 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= 0.356972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143201 3.896688 2 0.306900 8.351179 3 0.376166 10.236008 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= 0.376166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143214 3.897057 2 0.306738 8.346759 3 0.374727 10.196833 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= 0.374727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143210 3.896938 2 0.306737 8.346733 3 0.374836 10.199801 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= 0.374836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143210 3.896947 2 0.306737 8.346735 3 0.374828 10.199577 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.429059875503015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6135 % Double Excitation Contribution (+/-): 0.2799 % / 1.1066 % ||T1||/||T2|| : 8.4335 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 | | 0.981866 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.038297 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034385 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053629 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044702 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8311 % Double Excitation Contribution (+/-): 1.6658 % / 2.5031 % ||T1||/||T2|| : 4.7945 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 | | 0.969447 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.116429 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.092669 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.082195 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049746 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8088 % Double Excitation Contribution (+/-): 36.2603 % / 59.9309 % ||T1||/||T2|| : 0.1990 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 | | 0.108925 | | 1 7 | 2 1 | 91 | | -0.160777 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.591208 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.420988 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.609633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.039032 Printed all double excitations greater than 0.196154 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= 0.306737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143167 3.895763 2 0.307285 8.361656 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= 0.307285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143168 3.895808 2 0.307286 8.361680 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -192.496601348478407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6344 % Double Excitation Contribution (+/-): 0.2769 % / 1.0887 % ||T1||/||T2|| : 8.4987 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 | | 0.981927 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.037333 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034095 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053329 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044506 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1426 % Double Excitation Contribution (+/-): 1.4874 % / 2.3699 % ||T1||/||T2|| : 4.9924 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 | | 0.970811 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.108637 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.088269 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.079311 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049542 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039280 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143065 3.892984 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143064 3.892977 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 -192.660823162871139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6757 % Double Excitation Contribution (+/-): 0.2711 % / 1.0532 % ||T1||/||T2|| : 8.6320 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 | | 0.982065 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035364 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033537 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052743 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044141 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.027843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023016 ******************************************************************************* -------------------------- 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= 0.633235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1389196180 3.7801951007 2 0.1447663664 3.9392932161 3 0.3680356951 10.0147607022 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.664967813225104 @@ 8 2 -192.659121064886619 @@ 8 3 -192.435851736167109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0439 % Double Excitation Contribution : 4.9561 % ||T1||/||T2|| : 4.3792 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 | | 0.687912 | | 3 6 | 1 1 | 55 | | 0.687912 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.090352 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.075274 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.090352 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.075274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5241 % Double Excitation Contribution : 4.4759 % ||T1||/||T2|| : 4.6197 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 | | 0.689547 | | 3 6 | 1 1 | 55 | | -0.689547 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.091608 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.072383 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.091608 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6665 % Double Excitation Contribution : 99.3335 % ||T1||/||T2|| : 0.0819 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 | | -0.057391 | | 3 6 | 1 1 | 55 | | 0.057391 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.693324 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.693324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.016328 Printed all double excitations greater than 0.199332 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= 0.368036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138566 3.770583 2 0.144380 3.928768 3 0.395787 10.769900 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= 0.395787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138600 3.771495 2 0.144415 3.929735 3 0.393245 10.700750 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= 0.393245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138596 3.771389 2 0.144411 3.929616 3 0.393480 10.707147 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= 0.393480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138596 3.771399 2 0.144411 3.929627 3 0.393459 10.706556 Converged root to diff. 0.000022 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.410428732746141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2084 % Double Excitation Contribution : 4.7916 % ||T1||/||T2|| : 4.4576 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 | | 0.688508 | | 3 6 | 1 1 | 55 | | 0.688508 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.088657 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073869 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088657 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195150 Printed all double excitations greater than 0.043780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6719 % Double Excitation Contribution : 4.3281 % ||T1||/||T2|| : 4.7016 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 | | 0.690082 | | 3 6 | 1 1 | 55 | | -0.690082 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.089850 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070769 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.089850 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5193 % Double Excitation Contribution : 99.4807 % ||T1||/||T2|| : 0.0722 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 | | -0.050607 | | 3 6 | 1 1 | 55 | | 0.050607 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692519 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.014412 Printed all double excitations greater than 0.199480 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= 0.144411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138350 3.764705 2 0.144138 3.922193 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= 0.144138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138350 3.764696 2 0.144138 3.922182 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.659749889024198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3398 % Double Excitation Contribution : 4.6602 % ||T1||/||T2|| : 4.5231 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 | | 0.688984 | | 3 6 | 1 1 | 55 | | 0.688984 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087228 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072634 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087228 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7893 % Double Excitation Contribution : 4.2107 % ||T1||/||T2|| : 4.7696 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 | | 0.690508 | | 3 6 | 1 1 | 55 | | -0.690508 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088382 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.069429 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088382 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041040 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138345 3.764570 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.665542019166850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3421 % Double Excitation Contribution : 4.6579 % ||T1||/||T2|| : 4.5243 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 | | 0.688993 | | 3 6 | 1 1 | 55 | | 0.688993 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087205 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072613 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087205 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043164 ******************************************************************************* -------------------------- 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= 0.600820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1293037579 3.5185342366 2 0.1454379920 3.9575690789 3 0.3543701822 9.6429031815 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.674583673342795 @@ 8 2 -192.658449439266690 @@ 8 3 -192.449517249022392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7806 % Double Excitation Contribution (+/-): 0.2229 % / 0.9965 % ||T1||/||T2|| : 9.0004 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 | | 0.700688 | | 3 6 | 1 1 | 55 | | 0.700688 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022315 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042139 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022315 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037763 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.042139 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3023 % / 1.2068 % ||T1||/||T2|| : 8.0789 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 | | -0.700243 | | 3 6 | 1 1 | 55 | | 0.700243 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.027454 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.027454 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042190 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038822 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.042190 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8138 % Double Excitation Contribution (+/-): 98.6493 % / 0.5369 % ||T1||/||T2|| : 0.0906 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 | | -0.063502 | | 3 6 | 1 1 | 55 | | 0.063502 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.975397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.018042 Printed all double excitations greater than 0.199185 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= 0.354370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128769 3.503970 2 0.145198 3.951044 3 0.377461 10.271229 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= 0.377461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128804 3.504942 2 0.145216 3.951517 3 0.375543 10.219055 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= 0.375543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128797 3.504748 2 0.145209 3.951350 3 0.375704 10.223430 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= 0.375704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128798 3.504764 2 0.145210 3.951364 3 0.375691 10.223064 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.428196741596452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.2166 % / 0.9654 % ||T1||/||T2|| : 9.1433 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 | | 0.700822 | | 3 6 | 1 1 | 55 | | 0.700822 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041333 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036951 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041333 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5611 % Double Excitation Contribution (+/-): 0.2836 % / 1.1553 % ||T1||/||T2|| : 8.2762 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 | | -0.700493 | | 3 6 | 1 1 | 55 | | 0.700493 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.025352 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.025352 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041345 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038181 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041345 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6500 % Double Excitation Contribution (+/-): 98.7731 % / 0.5769 % ||T1||/||T2|| : 0.0809 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 | | -0.056728 | | 3 6 | 1 1 | 55 | | 0.056728 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.974447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.016125 Printed all double excitations greater than 0.199349 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= 0.145210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128423 3.494557 2 0.145032 3.946534 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= 0.145032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128422 3.494542 2 0.145032 3.946520 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.658855468723061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8476 % Double Excitation Contribution (+/-): 0.2115 % / 0.9409 % ||T1||/||T2|| : 9.2614 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 | | 0.700931 | | 3 6 | 1 1 | 55 | | 0.700931 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040678 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036289 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040678 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6129 % Double Excitation Contribution (+/-): 0.2708 % / 1.1163 % ||T1||/||T2|| : 8.4317 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 | | -0.700679 | | 3 6 | 1 1 | 55 | | 0.700679 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.023888 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.023888 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040635 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037599 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040635 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023555 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128401 3.493981 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.675485976394782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8493 % Double Excitation Contribution (+/-): 0.2112 % / 0.9395 % ||T1||/||T2|| : 9.2684 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 | | 0.700938 | | 3 6 | 1 1 | 55 | | 0.700938 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040646 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036258 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040646 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021454 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -192.2530105545 Total MP2 energy: -192.7959162915 Total CC2 energy: -192.7976517366 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5254121 | 14.29719 | 115314.625 | 97.92 | | ^1Ag | 2 | 0.6692224 | 18.21047 | 146877.330 | 95.69 | | ^1Ag | 3 | 0.9670085 | 26.31364 | 212233.823 | 0.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4774915 | 12.99320 | 104797.267 | 99.47 | | ^3Ag | 2 | 0.5015392 | 13.64758 | 110075.131 | 99.35 | | ^3Ag | 3 | 1.0072901 | 27.40976 | 221074.629 | 0.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1661470 | 4.52109 | 36465.041 | 95.71 | | ^1B3u | 2 | 0.7919766 | 21.55078 | 173818.764 | 93.95 | | ^1B3u | 3 | 1.0358881 | 28.18795 | 227351.158 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1519221 | 4.13401 | 33343.050 | 98.74 | | ^3B3u | 2 | 0.7698139 | 20.94770 | 168954.619 | 98.59 | | ^3B3u | 3 | 1.0366427 | 28.20848 | 227516.775 | 0.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1661472 | 4.52110 | 36465.094 | 95.71 | | ^1B2u | 2 | 0.7919764 | 21.55078 | 173818.737 | 93.95 | | ^1B2u | 3 | 1.0358881 | 28.18795 | 227351.157 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1519220 | 4.13401 | 33343.018 | 98.74 | | ^3B2u | 2 | 0.7698149 | 20.94773 | 168954.845 | 98.59 | | ^3B2u | 3 | 1.0366425 | 28.20848 | 227516.719 | 0.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5216328 | 14.19435 | 114485.161 | 97.61 | | ^1B1g | 2 | 0.5254122 | 14.29719 | 115314.648 | 96.88 | | ^1B1g | 3 | 0.9671081 | 26.31635 | 212255.693 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5015392 | 13.64758 | 110075.131 | 99.35 | | ^3B1g | 2 | 0.5197663 | 14.14356 | 114075.525 | 99.14 | | ^3B1g | 3 | 0.9671093 | 26.31638 | 212255.956 | 0.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1372829 | 3.73566 | 30130.123 | 96.90 | | ^1B1u | 2 | 0.1662093 | 4.52279 | 36478.730 | 96.33 | | ^1B1u | 3 | 1.0168212 | 27.66911 | 223166.449 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1054452 | 2.86931 | 23142.535 | 99.21 | | ^3B1u | 2 | 0.1258847 | 3.42550 | 27628.507 | 99.12 | | ^3B1u | 3 | 1.0166747 | 27.66513 | 223134.307 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1619462 | 4.40678 | 35543.081 | 96.61 | | ^1B2g | 2 | 0.3164090 | 8.60993 | 69443.745 | 96.44 | | ^1B2g | 3 | 0.8184686 | 22.27166 | 179633.088 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1426886 | 3.88275 | 31316.530 | 99.09 | | ^3B2g | 2 | 0.3115960 | 8.47896 | 68387.427 | 98.82 | | ^3B2g | 3 | 0.7979377 | 21.71299 | 175127.084 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1619463 | 4.40678 | 35543.094 | 96.61 | | ^1B3g | 2 | 0.3164090 | 8.60993 | 69443.758 | 96.44 | | ^1B3g | 3 | 0.8184688 | 22.27167 | 179633.138 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1426889 | 3.88276 | 31316.590 | 99.09 | | ^3B3g | 2 | 0.3115963 | 8.47897 | 68387.472 | 98.82 | | ^3B3g | 3 | 0.7979390 | 21.71303 | 175127.375 | 99.43 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1372829 | 3.73566 | 30130.107 | 96.90 | | ^1Au | 2 | 0.1426065 | 3.88052 | 31298.518 | 97.15 | | ^1Au | 3 | 1.0169492 | 27.67260 | 223194.552 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1258845 | 3.42549 | 27628.462 | 99.12 | | ^3Au | 2 | 0.1433972 | 3.90204 | 31472.044 | 99.01 | | ^3Au | 3 | 1.0167038 | 27.66592 | 223140.694 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.2722396412 2 ^1Ag -192.1284293727 3 ^1Ag -191.8306432765 1 ^3Ag -192.3201602503 2 ^3Ag -192.2961125340 3 ^3Ag -191.7903616000 1 ^1B3u -192.6315047814 2 ^1B3u -192.0056751653 3 ^1B3u -191.7617636303 1 ^3B3u -192.6457296200 2 ^3B3u -192.0278378408 3 ^3B3u -191.7610090235 1 ^1B2u -192.6315045400 2 ^1B2u -192.0056752916 3 ^1B2u -191.7617636336 1 ^3B2u -192.6457297684 2 ^3B2u -192.0278368137 3 ^3B2u -191.7610092818 1 ^1B1g -192.2760189566 2 ^1B1g -192.2722395371 3 ^1B1g -191.8305436333 1 ^3B1g -192.2961125340 2 ^3B1g -192.2778853954 3 ^3B1g -191.8305424308 1 ^1B1u -192.6603687925 2 ^1B1u -192.6314424130 3 ^1B1u -191.7808305690 1 ^3B1u -192.6922065866 2 ^3B1u -192.6717669970 3 ^3B1u -191.7809770169 1 ^1B2g -192.6357055401 2 ^1B2g -192.4812427514 3 ^1B2g -191.9791831556 1 ^3B2g -192.6549631267 2 ^3B2g -192.4860556889 3 ^3B2g -191.9997140224 1 ^1B3g -192.6357054812 2 ^1B3g -192.4812426933 3 ^1B3g -191.9791829290 1 ^3B3g -192.6549628509 2 ^3B3g -192.4860554851 3 ^3B3g -191.9997126984 1 ^1Au -192.6603688671 2 ^1Au -192.6550451935 3 ^1Au -191.7807025203 1 ^3Au -192.6717672005 2 ^3Au -192.6542545528 3 ^3Au -191.7809479155 Total SCF energy: -192.2530105545 Total RSTAR energy: -192.7976517366 Total CCSD energy: -192.7901584404 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5072444 | 13.80282 | 111327.274 | 61.16 | | ^1Ag | 2 | 0.5124287 | 13.94389 | 112465.100 | 0.43 | | ^1Ag | 3 | 0.5310011 | 14.44927 | 116541.261 | 50.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4709631 | 12.81556 | 103364.457 | 98.68 | | ^3Ag | 2 | 0.4937114 | 13.43457 | 108357.116 | 97.35 | | ^3Ag | 3 | 0.5377381 | 14.63260 | 118019.869 | 2.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 | | ^1B3u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 | | ^1B3u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1570268 | 4.27292 | 34463.392 | 98.87 | | ^3B3u | 2 | 0.5029856 | 13.68693 | 110392.569 | 0.00 | | ^3B3u | 3 | 0.5290640 | 14.39656 | 116116.125 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 | | ^1B2u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 | | ^1B2u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1570269 | 4.27292 | 34463.421 | 98.87 | | ^3B2u | 2 | 0.5029856 | 13.68693 | 110392.568 | 0.00 | | ^3B2u | 3 | 0.5500269 | 14.96699 | 120716.959 | 0.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5072443 | 13.80282 | 111327.248 | 46.38 | | ^1B1g | 2 | 0.5134626 | 13.97203 | 112692.006 | 90.28 | | ^1B1g | 3 | 0.5310010 | 14.44927 | 116541.255 | 35.75 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4846223 | 13.18724 | 106362.296 | 21.82 | | ^3B1g | 2 | 0.4937117 | 13.43458 | 108357.196 | 97.35 | | ^3B1g | 3 | 0.5148782 | 14.01055 | 113002.707 | 95.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 | | ^1B1u | 2 | 0.1692907 | 4.60663 | 37155.009 | 96.25 | | ^1B1u | 3 | 0.6809839 | 18.53051 | 149458.679 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1053097 | 2.86562 | 23112.797 | 99.24 | | ^3B1u | 2 | 0.1267753 | 3.44973 | 27823.961 | 99.14 | | ^3B1u | 3 | 0.6301573 | 17.14745 | 138303.547 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1634428 | 4.44751 | 35871.549 | 96.31 | | ^1B2g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 | | ^1B2g | 3 | 0.6061213 | 16.49340 | 133028.253 | 0.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 | | ^3B2g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 | | ^3B2g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1634428 | 4.44750 | 35871.548 | 96.31 | | ^1B3g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 | | ^1B3g | 3 | 0.6061210 | 16.49339 | 133028.178 | 0.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 | | ^3B3g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 | | ^3B3g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 | | ^1Au | 2 | 0.1436575 | 3.90912 | 31529.182 | 96.88 | | ^1Au | 3 | 0.6332351 | 17.23120 | 138979.037 | 0.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1267753 | 3.44973 | 27823.961 | 99.14 | | ^3Au | 2 | 0.1448442 | 3.94141 | 31789.620 | 99.03 | | ^3Au | 3 | 0.6008196 | 16.34913 | 131864.651 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.2829140523 2 ^1Ag -192.2777297342 3 ^1Ag -192.2591573800 1 ^3Ag -192.3191953178 2 ^3Ag -192.2964470903 3 ^3Ag -192.2524203447 1 ^1B3u -192.6174830069 2 ^1B3u -192.2369795929 3 ^1B3u -192.1375944695 1 ^3B3u -192.6331316688 2 ^3B3u -192.2871728821 3 ^3B3u -192.2610944438 1 ^1B2u -192.6174830068 2 ^1B2u -192.2369795924 3 ^1B2u -192.1375944694 1 ^3B2u -192.6331315390 2 ^3B2u -192.2871728845 3 ^3B2u -192.2401314972 1 ^1B1g -192.2829141699 2 ^1B1g -192.2766958742 3 ^1B1g -192.2591574055 1 ^3B1g -192.3055361591 2 ^3B1g -192.2964467247 3 ^3B1g -192.2752802183 1 ^1B1u -192.6519419202 2 ^1B1u -192.6208677627 3 ^1B1u -192.1091745884 1 ^3B1u -192.6848487883 2 ^3B1u -192.6633831448 3 ^3B1u -192.1600011098 1 ^1B2g -192.6267156340 2 ^1B2g -192.4707087560 3 ^1B2g -192.1840371150 1 ^3B2g -192.6469255512 2 ^3B2g -192.4762142638 3 ^3B2g -192.2076896007 1 ^1B3g -192.6267156397 2 ^1B3g -192.4707087578 3 ^1B3g -192.1840374594 1 ^3B3g -192.6469255520 2 ^3B3g -192.4762142637 3 ^3B3g -192.2076896007 1 ^1Au -192.6519419202 2 ^1Au -192.6465009150 3 ^1Au -192.1569233506 1 ^3Au -192.6633831455 2 ^3Au -192.6453142720 3 ^3Au -192.1893388753 Total SCF energy: -192.2530105545 Total RSTAR energy: -192.7901584404 Total CC3 energy: -192.8038874313 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3304324 | 8.99152 | 72521.523 | 0.02 | | ^1Ag | 2 | 0.3336798 | 9.07989 | 73234.255 | 0.67 | | ^1Ag | 3 | 0.3795900 | 10.32917 | 83310.385 | 0.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3437968 | 9.35519 | 75454.669 | 5.22 | | ^3Ag | 2 | 0.3460949 | 9.41772 | 75959.060 | 0.78 | | ^3Ag | 3 | 0.3749808 | 10.20375 | 82298.782 | 8.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 | | ^1B3u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 | | ^1B3u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1565018 | 4.25863 | 34348.185 | 98.19 | | ^3B3u | 2 | 0.3145558 | 8.55950 | 69037.013 | 0.14 | | ^3B3u | 3 | 0.3417083 | 9.29836 | 74996.297 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 | | ^1B2u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 | | ^1B2u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1565019 | 4.25863 | 34348.186 | 98.19 | | ^3B2u | 2 | 0.3145560 | 8.55950 | 69037.063 | 0.14 | | ^3B2u | 3 | 0.3514927 | 9.56460 | 77143.739 | 1.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3336796 | 9.07988 | 73234.198 | 0.36 | | ^1B1g | 2 | 0.4019369 | 10.93726 | 88214.955 | 3.56 | | ^1B1g | 3 | 0.4278420 | 11.64217 | 93900.468 | 3.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2965218 | 8.06877 | 65079.015 | 0.60 | | ^3B1g | 2 | 0.3460950 | 9.41772 | 75959.066 | 0.78 | | ^3B1g | 3 | 0.3749807 | 10.20374 | 82298.750 | 8.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1383431 | 3.76451 | 30362.806 | 95.34 | | ^1B1u | 2 | 0.1680826 | 4.57376 | 36889.866 | 94.77 | | ^1B1u | 3 | 0.4429675 | 12.05376 | 97220.117 | 0.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1077573 | 2.93223 | 23649.995 | 98.98 | | ^3B1u | 2 | 0.1284004 | 3.49395 | 28180.624 | 98.85 | | ^3B1u | 3 | 0.3976359 | 10.82022 | 87270.992 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 | | ^1B2g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 | | ^1B2g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 | | ^3B2g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 | | ^3B2g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 | | ^1B3g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 | | ^1B3g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 | | ^3B3g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 | | ^3B3g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1383454 | 3.76457 | 30363.308 | 95.34 | | ^1Au | 2 | 0.1441375 | 3.92218 | 31634.534 | 95.79 | | ^1Au | 3 | 0.3934587 | 10.70656 | 86354.202 | 0.52 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1284015 | 3.49398 | 28180.862 | 98.85 | | ^3Au | 2 | 0.1450320 | 3.94652 | 31830.836 | 98.61 | | ^3Au | 3 | 0.3756907 | 10.22306 | 82454.575 | 0.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.4734550558 2 ^1Ag -192.4702076125 3 ^1Ag -192.4242973824 1 ^3Ag -192.4600906589 2 ^3Ag -192.4577924831 3 ^3Ag -192.4289065859 1 ^1B3u -192.6335381420 2 ^1B3u -192.4610994317 3 ^1B3u -192.3522850162 1 ^3B3u -192.6473855830 2 ^3B3u -192.4893316509 3 ^3B3u -192.4621791542 1 ^1B2u -192.6335381420 2 ^1B2u -192.4610994317 3 ^1B2u -192.3522850162 1 ^3B2u -192.6473855794 2 ^3B2u -192.4893314237 3 ^3B2u -192.4523946908 1 ^1B1g -192.4702078679 2 ^1B1g -192.4019505193 3 ^1B1g -192.3760454157 1 ^3B1g -192.5073656180 2 ^3B1g -192.4577924566 3 ^3B1g -192.4289067312 1 ^1B1u -192.6655443075 2 ^1B1u -192.6358048324 3 ^1B1u -192.3609199806 1 ^3B1u -192.6961301234 2 ^3B1u -192.6754870599 3 ^3B1u -192.4062515303 1 ^1B2g -192.6428656059 2 ^1B2g -192.4908679518 3 ^1B2g -192.4137941519 1 ^3B2g -192.6608231629 2 ^3B2g -192.4966013483 3 ^3B2g -192.4290598756 1 ^1B3g -192.6428656059 2 ^1B3g -192.4908679518 3 ^1B3g -192.4137941518 1 ^3B3g -192.6608231629 2 ^3B3g -192.4966013485 3 ^3B3g -192.4290598755 1 ^1Au -192.6655420192 2 ^1Au -192.6597498890 3 ^1Au -192.4104287327 1 ^3Au -192.6754859764 2 ^3Au -192.6588554687 3 ^3Au -192.4281967416 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 148198.024 37149.092 Date and time (Linux) : Thu Jan 23 06:23:46 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 10 minutes 2 seconds Total wall time used in DALTON: 10 hours 19 minutes 10 seconds Date and time (Linux) : Thu Jan 23 06:23:46 2020 Host name : nazare089.cluster