************************************************************************ *************** 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 20:00:03 2020 Host name : nazare066.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.60000000 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 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 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: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.41 seconds Total CPU time used in HERMIT: 2.60 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:03 2020 Host name : nazare066.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -193.791010179 8.64D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.930293 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.357322971 2.31D+00 -1.57D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.917369 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -195.514691361 8.75D-01 -1.57D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.941798 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -195.536120361 1.20D-01 -2.14D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934311 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -195.537309515 2.97D-02 -1.19D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.935111 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -195.537359683 3.50D-03 -5.02D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934913 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -195.537360476 6.62D-04 -7.93D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934932 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -195.537360489 3.14D-05 -1.37D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -195.537360489 2.51D-06 -3.91D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -195.537360489 3.00D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -195.537360489267 3.00D-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 -26.55897028 -3.07507649 -1.21406816 0.45746602 0.58326197 1.26482257 1.66838687 1.97754285 2.65962701 4.10873296 4.23017781 5.01021873 5.20368273 5.71401647 8.21727019 10.85020037 11.01442828 12.27027762 12.67069790 14.90739432 15.11926837 15.34160899 15.49628488 2 B3u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611 4.67570019 4.89701079 6.37643189 11.29885292 12.74441169 13.77165400 14.38908445 14.70756315 19.07974127 31.54727486 34.52875235 3 B2u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611 4.67570019 4.89701079 6.37643189 11.29885292 12.74441169 13.77165400 14.38908445 14.70756315 19.07974127 31.54727486 34.52875235 4 B1g 1.26482257 4.23017781 5.20368273 11.01442828 12.67069790 14.90739432 15.34160899 30.70088555 5 B1u -26.51302712 -1.23967691 0.39034881 1.07642653 1.53170480 1.95438823 2.43974202 3.11013763 4.36923088 4.96246345 5.85571446 5.97871661 6.87399335 7.31400599 10.60841563 12.04764842 12.59509588 13.23962502 13.35997944 15.20807985 17.58066123 20.69280944 6 B2g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489 5.09381915 5.81600213 9.10605101 13.28657748 14.29850113 14.76845523 15.99354901 17.00691135 24.69883395 31.99582962 39.38515503 7 B3g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489 5.09381915 5.81600213 9.10605101 13.28657748 14.29850113 14.76845523 15.99354901 17.00691135 24.69883395 31.99582962 39.38515503 8 Au 1.95438823 4.96246345 6.87399335 12.59509588 13.23962502 15.20807985 20.96809010 31.53742032 E(LUMO) : 0.39034881 au (symmetry 5) - E(HOMO) : -0.22072197 au (symmetry 6) ------------------------------------------ gap : 0.61107078 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.641 0.332 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.537360489267 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -263.037360489267 @ Final gradient norm: 0.000000299590 Date and time (Linux) : Wed Jan 22 20:00:04 2020 Host name : nazare066.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 0.7076 -0.0200 0.0025 0.0813 0.0277 0.0000 0.0983 2 F :s 0.0136 0.7281 0.2493 0.0832 0.0112 0.0000 0.6255 3 F :s 0.0016 -0.0073 -0.0125 -0.7604 -0.7535 0.0000 -2.2118 4 F :s -0.0027 -0.1981 0.1209 0.1288 -0.1391 0.0000 0.1966 5 F :s -0.0041 -0.1744 0.1561 2.7792 0.8287 -0.0000 1.9921 6 F :pz -0.0262 -0.5712 0.7463 -0.2220 0.0887 -0.0000 -0.2427 7 F :pz 0.0097 0.0142 -0.0130 0.2067 -0.0815 -0.0000 -0.0475 8 F :pz 0.0151 0.2314 -0.1447 -0.9446 0.4804 0.0000 0.5416 9 F :pz 0.0063 0.1322 -0.1229 0.4793 -2.1037 0.0000 -1.8955 10 F :dxx -0.0009 -0.0026 0.0038 -0.0295 -0.0135 -0.0088 -0.0516 11 F :dyy -0.0009 -0.0026 0.0038 -0.0295 -0.0135 0.0088 -0.0516 12 F :dzz 0.0013 0.0125 -0.0115 -0.0298 -0.0058 -0.0000 0.0073 13 F :dxx -0.0003 -0.0095 0.0077 -0.0569 -0.0334 -0.0212 -0.1314 14 F :dyy -0.0003 -0.0095 0.0077 -0.0569 -0.0334 0.0212 -0.1314 15 F :dzz -0.0045 0.0134 -0.0058 -0.0487 -0.0926 -0.0000 -0.2066 16 F :dxx -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 -0.2815 -0.9995 17 F :dyy -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 0.2815 -0.9995 18 F :dzz -0.0006 0.0032 -0.0203 -0.5769 0.0983 -0.0000 0.5623 21 F :fzzz -0.0004 -0.0033 0.0019 0.0050 -0.0057 -0.0000 -0.0120 22 F :fxxz -0.0005 -0.0058 0.0011 0.1027 -0.0589 0.0019 -0.0519 23 F :fyyz -0.0005 -0.0058 0.0011 0.1027 -0.0589 -0.0019 -0.0519 24 F :fzzz -0.0003 -0.0094 0.0043 0.1123 -0.1452 -0.0000 -0.3180 25 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 0.0050 -0.0220 26 F :g500 -0.0002 0.0008 -0.0003 -0.0186 -0.0150 0.0000 -0.0440 27 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 0.0019 -0.0190 28 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 -0.0050 -0.0220 29 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 -0.0019 -0.0190 30 F :g500 0.0003 0.0011 -0.0018 -0.0106 0.0065 -0.0000 0.0188 Orbital 8 9 10 11 12 13 1 F :s 0.2002 0.0143 0.1646 -0.0000 0.3525 0.0000 2 F :s 1.1393 0.0871 0.3732 -0.0000 0.7602 0.0000 3 F :s -1.4412 1.2763 -5.1628 -0.0000 -3.6845 0.0000 4 F :s 3.1232 6.7403 5.7613 -0.0000 8.0883 -0.0000 5 F :s 2.6672 -0.8854 1.6313 0.0000 2.2709 -0.0000 6 F :pz 0.4203 -0.2604 0.1887 0.0000 -0.3899 -0.0000 7 F :pz 0.2481 -3.8808 -1.1892 0.0000 0.0701 -0.0000 8 F :pz -1.1108 16.8749 5.3621 -0.0000 -0.8760 0.0000 9 F :pz 0.6092 0.8219 -1.3742 -0.0000 0.4750 0.0000 10 F :dxx -0.0591 0.0021 -0.0820 -0.0382 -0.1411 0.0547 11 F :dyy -0.0591 0.0021 -0.0820 0.0382 -0.1411 -0.0547 12 F :dzz -0.0839 -0.0330 -0.0497 0.0000 -0.1700 -0.0000 13 F :dxx -0.1247 -0.0289 -0.2814 -0.0556 -0.3454 0.0185 14 F :dyy -0.1247 -0.0289 -0.2814 0.0556 -0.3454 -0.0185 15 F :dzz -0.0606 0.1712 -0.5979 0.0000 -0.2067 0.0000 16 F :dxx -0.8370 0.7326 -1.0695 0.1951 -1.0430 -0.1160 17 F :dyy -0.8370 0.7326 -1.0695 -0.1951 -1.0430 0.1160 18 F :dzz -1.7626 -3.8138 -0.1252 0.0000 -1.8813 -0.0000 19 F :fxxz 0.0090 -0.0452 -0.0474 -0.0108 0.0227 -0.0308 20 F :fyyz 0.0090 -0.0452 -0.0474 0.0108 0.0227 0.0308 21 F :fzzz 0.0142 -0.0139 -0.0339 -0.0000 0.0358 -0.0000 22 F :fxxz 0.1579 -1.5411 -0.6417 0.1954 0.2166 0.3033 23 F :fyyz 0.1579 -1.5411 -0.6417 -0.1954 0.2166 -0.3033 24 F :fzzz 0.2869 -1.0215 -1.1393 0.0000 0.5175 -0.0000 25 F :g500 -0.0191 0.0053 -0.0474 -0.0243 -0.0459 0.0373 26 F :g500 -0.0382 0.0105 -0.0949 -0.0000 -0.0917 0.0000 27 F :g500 -0.0477 -0.0077 -0.0401 -0.0201 -0.1089 0.0348 28 F :g500 -0.0191 0.0053 -0.0474 0.0243 -0.0459 -0.0373 29 F :g500 -0.0477 -0.0077 -0.0401 0.0201 -0.1089 -0.0348 30 F :g500 -0.0393 -0.0683 0.0240 0.0000 -0.0870 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938 2 F :px -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739 3 F :px -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105 4 F :px -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514 5 F :dxz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168 6 F :dxz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458 7 F :dxz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853 8 F :fxxx -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600 9 F :fxyy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600 10 F :fxzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822 11 F :fxxx 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706 12 F :fxyy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706 13 F :fxzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635 14 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247 15 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247 16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190 Orbital 8 9 10 11 1 F :px -0.1476 0.0000 -0.4873 3.1752 2 F :px -1.3149 -0.0000 0.6134 -2.5130 3 F :px 0.5391 -0.0000 1.8025 -2.9358 4 F :px 0.0634 -0.0000 -0.0155 -0.6478 5 F :dxz -0.1149 0.0000 0.0983 -0.3112 6 F :dxz 0.6597 0.0000 1.0550 3.0008 7 F :dxz -0.9359 0.0000 0.4789 -0.6560 8 F :fxxx 0.0221 0.0263 0.0035 0.0661 9 F :fxyy 0.0221 -0.0788 0.0035 0.0661 10 F :fxzz -0.0433 -0.0000 -0.0591 -0.2717 11 F :fxxx -0.3056 -0.0328 -0.1773 0.0958 12 F :fxyy -0.3056 0.0985 -0.1773 0.0958 13 F :fxzz 0.9976 0.0000 -0.5516 1.0608 14 F :g500 -0.0411 -0.1189 -0.2947 -0.2189 15 F :g500 -0.0411 0.3568 -0.2947 -0.2189 16 F :g500 -0.1308 0.0000 0.0387 -0.5741 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938 2 F :py -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739 3 F :py -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105 4 F :py -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514 5 F :dyz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168 6 F :dyz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458 7 F :dyz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853 8 F :fxxy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600 9 F :fyyy -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600 10 F :fyzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822 11 F :fxxy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706 12 F :fyyy 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706 13 F :fyzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635 14 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247 15 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247 16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190 Orbital 8 9 10 11 1 F :py -0.1476 0.0000 -0.4873 3.1752 2 F :py -1.3149 -0.0000 0.6134 -2.5130 3 F :py 0.5391 0.0000 1.8025 -2.9358 4 F :py 0.0634 -0.0000 -0.0155 -0.6478 5 F :dyz -0.1149 0.0000 0.0983 -0.3112 6 F :dyz 0.6597 0.0000 1.0550 3.0008 7 F :dyz -0.9359 0.0000 0.4789 -0.6560 8 F :fxxy 0.0221 -0.0788 0.0035 0.0661 9 F :fyyy 0.0221 0.0263 0.0035 0.0661 10 F :fyzz -0.0433 -0.0000 -0.0591 -0.2717 11 F :fxxy -0.3056 0.0985 -0.1773 0.0958 12 F :fyyy -0.3056 -0.0328 -0.1773 0.0958 13 F :fyzz 0.9976 0.0000 -0.5516 1.0608 14 F :g500 -0.0411 0.3568 -0.2947 -0.2189 15 F :g500 -0.0411 -0.1189 -0.2947 -0.2189 16 F :g500 -0.1308 0.0000 0.0387 -0.5741 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0177 0.0765 0.1094 -0.0000 -0.0031 -0.1531 -0.1454 2 F :dxy 0.0424 0.1111 0.0369 0.0000 0.8737 3.3426 2.4154 3 F :dxy 0.5629 -0.3901 -0.2319 -0.0000 0.1392 0.0533 -0.0313 4 F :fxyz -0.0064 0.0216 -0.0615 0.0000 -0.3919 0.4419 -0.5454 5 F :fxyz -0.0038 -0.3908 0.6067 -0.0000 0.1353 -0.2742 0.3449 6 F :g500 -0.0100 0.0487 0.0746 -0.1879 -0.1884 -0.4378 -0.1891 7 F :g500 -0.0100 0.0487 0.0746 0.1879 -0.1884 -0.4378 -0.1891 8 F :g500 -0.0038 0.0401 0.0695 -0.0000 0.1446 -0.3491 -0.7103 Orbital 8 1 F :dxy -3.7640 2 F :dxy 15.2773 3 F :dxy -0.4262 4 F :fxyz -0.0113 5 F :fxyz 0.0128 6 F :g500 -1.6325 7 F :g500 -1.6325 8 F :g500 -1.6291 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7096 -0.0015 -0.0418 0.0978 -0.0346 -0.0000 -0.1443 2 F :s 0.0109 0.6075 -0.3398 0.1869 0.1536 -0.0000 -0.6467 3 F :s -0.0015 0.0028 0.3537 -2.0384 -0.2699 0.0000 3.3141 4 F :s 0.0149 -0.0386 -7.0649 -24.4364 -39.4266 0.0000 45.5278 5 F :s -0.0061 0.1760 -14.8258 36.9630 -5.4673 -0.0000 -31.7511 6 F :pz -0.0237 0.3869 -0.1123 -0.1682 0.0139 0.0000 -0.6114 7 F :pz 0.0192 -0.0078 -0.2197 -1.0309 -1.3506 0.0000 2.3614 8 F :pz -0.0098 -0.0273 6.2063 16.5987 30.4265 -0.0000 -36.5834 9 F :pz 0.0060 -0.0699 4.2419 -6.5069 2.2785 0.0000 4.6058 10 F :dxx -0.0009 0.0027 0.0162 -0.0348 0.0305 -0.0055 0.0495 11 F :dyy -0.0009 0.0027 0.0162 -0.0348 0.0305 0.0055 0.0495 12 F :dzz 0.0005 -0.0016 0.0130 -0.0480 -0.0073 -0.0000 0.0710 13 F :dxx -0.0002 0.0037 0.0472 -0.0981 0.0917 -0.0469 0.1683 14 F :dyy -0.0002 0.0037 0.0472 -0.0981 0.0917 0.0469 0.1683 15 F :dzz -0.0058 0.0022 -0.1342 -0.5364 -0.7462 0.0000 0.9723 16 F :dxx 0.0013 0.0072 0.2749 -2.8610 -1.1657 -0.7663 4.6682 17 F :dyy 0.0013 0.0072 0.2749 -2.8610 -1.1657 0.7663 4.6682 18 F :dzz 0.0029 -0.0166 -0.7152 -4.9595 -5.8867 0.0000 8.5784 19 F :fxxz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 -0.0012 0.0378 20 F :fyyz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 0.0012 0.0378 21 F :fzzz -0.0003 0.0002 0.0043 0.0001 0.0110 -0.0000 0.0084 22 F :fxxz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 0.1576 1.6841 23 F :fyyz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 -0.1576 1.6841 24 F :fzzz 0.0015 0.0030 -0.1571 -0.5967 -0.8592 0.0000 1.3676 25 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 0.0060 0.0097 26 F :g500 -0.0002 0.0008 0.0143 -0.0201 0.0308 -0.0000 0.0194 27 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 -0.0170 0.0762 28 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 -0.0060 0.0097 29 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 0.0170 0.0762 30 F :g500 0.0003 -0.0005 0.0025 -0.0256 -0.0144 0.0000 0.0511 Orbital 8 9 10 11 12 1 F :s -0.1977 -0.1213 -0.0000 -0.0703 0.3524 2 F :s -1.3058 -0.5472 -0.0000 -0.1411 0.5999 3 F :s 2.2796 4.3242 0.0000 6.4011 -7.8754 4 F :s -40.7409 82.0421 -0.0000 -26.8668 18.6656 5 F :s -20.9261 -18.4231 -0.0000 -0.9878 27.2311 6 F :pz 0.3118 1.0701 -0.0000 0.0357 0.3454 7 F :pz -1.0667 5.8467 -0.0000 -3.3064 -1.5486 8 F :pz 30.5048 -76.6751 0.0000 17.4115 -1.3830 9 F :pz 4.0980 1.4233 0.0000 0.2023 -4.3334 10 F :dxx 0.0694 0.0097 -0.0209 0.0705 -0.1840 11 F :dyy 0.0694 0.0097 0.0209 0.0705 -0.1840 12 F :dzz 0.0622 0.1399 0.0000 -0.1139 -0.1699 13 F :dxx 0.2324 0.1213 -0.0015 0.1292 -0.7067 14 F :dyy 0.2324 0.1213 0.0015 0.1292 -0.7067 15 F :dzz -0.4073 1.8321 -0.0000 2.3832 -0.3956 16 F :dxx 0.8046 5.7349 0.8223 -0.4847 -3.8375 17 F :dyy 0.8046 5.7349 -0.8223 -0.4847 -3.8375 18 F :dzz -3.8171 13.6645 -0.0000 -1.7383 -2.2989 19 F :fxxz -0.0251 0.0830 -0.0016 0.0078 0.0014 20 F :fyyz -0.0251 0.0830 0.0016 0.0078 0.0014 21 F :fzzz 0.0096 0.0239 -0.0000 -0.1381 -0.0482 22 F :fxxz -1.0323 3.8722 -0.7341 0.0861 -0.4383 23 F :fyyz -1.0323 3.8722 0.7341 0.0861 -0.4383 24 F :fzzz -0.7272 3.1847 -0.0000 -1.1358 -0.7392 25 F :g500 0.0360 -0.0128 -0.0133 0.0548 -0.0690 26 F :g500 0.0720 -0.0256 0.0000 0.1095 -0.1381 27 F :g500 0.0507 0.1271 0.0694 -0.1841 -0.1949 28 F :g500 0.0360 -0.0128 0.0133 0.0548 -0.0690 29 F :g500 0.0507 0.1271 -0.0694 -0.1841 -0.1949 30 F :g500 0.0062 0.1027 -0.0000 -0.0953 -0.0758 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7388 -0.4640 -0.5202 -0.3199 0.7956 0.0000 0.3725 2 F :px 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928 3 F :px 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212 4 F :px 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485 5 F :dxz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165 6 F :dxz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197 7 F :dxz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149 8 F :fxxx 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677 9 F :fxyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677 10 F :fxzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084 11 F :fxxx 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198 12 F :fxyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198 13 F :fxzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559 14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054 15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054 16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745 Orbital 8 9 10 11 1 F :px -0.7536 1.8635 -0.0000 3.7594 2 F :px -2.3361 0.7469 0.0000 -1.6233 3 F :px -0.5453 -0.3413 -0.0000 -9.2776 4 F :px -0.8317 -0.0696 0.0000 -0.9510 5 F :dxz 0.3698 0.2750 -0.0000 -0.1180 6 F :dxz 1.2117 -3.4953 0.0000 2.5573 7 F :dxz 2.6100 -1.0510 0.0000 1.6851 8 F :fxxx -0.0341 0.0215 0.0698 -0.0538 9 F :fxyy -0.0341 0.0215 -0.2095 -0.0538 10 F :fxzz -0.0912 0.3953 -0.0000 0.1513 11 F :fxxx -0.4963 0.1749 -0.1311 0.7499 12 F :fxyy -0.4963 0.1749 0.3932 0.7499 13 F :fxzz -1.8498 0.9112 0.0000 0.0852 14 F :g500 0.2140 0.4101 0.1944 -0.2967 15 F :g500 0.2140 0.4101 -0.5831 -0.2967 16 F :g500 0.2842 -0.1883 -0.0000 -0.0891 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7388 -0.4640 -0.5202 -0.3199 0.7956 -0.0000 0.3725 2 F :py 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928 3 F :py 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212 4 F :py 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485 5 F :dyz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165 6 F :dyz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197 7 F :dyz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149 8 F :fxxy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677 9 F :fyyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677 10 F :fyzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084 11 F :fxxy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198 12 F :fyyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198 13 F :fyzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559 14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054 15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054 16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745 Orbital 8 9 10 11 1 F :py -0.7536 1.8635 -0.0000 3.7594 2 F :py -2.3361 0.7469 0.0000 -1.6233 3 F :py -0.5453 -0.3413 -0.0000 -9.2776 4 F :py -0.8317 -0.0696 0.0000 -0.9510 5 F :dyz 0.3698 0.2750 -0.0000 -0.1180 6 F :dyz 1.2117 -3.4953 0.0000 2.5573 7 F :dyz 2.6100 -1.0510 0.0000 1.6851 8 F :fxxy -0.0341 0.0215 -0.2095 -0.0538 9 F :fyyy -0.0341 0.0215 0.0698 -0.0538 10 F :fyzz -0.0912 0.3953 -0.0000 0.1513 11 F :fxxy -0.4963 0.1749 0.3932 0.7499 12 F :fyyy -0.4963 0.1749 -0.1311 0.7499 13 F :fyzz -1.8498 0.9112 0.0000 0.0852 14 F :g500 0.2140 0.4101 -0.5831 -0.2967 15 F :g500 0.2140 0.4101 0.1944 -0.2967 16 F :g500 0.2842 -0.1883 -0.0000 -0.0891 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0110 0.0418 0.2428 0.0000 -0.0548 -0.3137 -0.1103 2 F :dxy 0.0938 0.0031 0.0208 0.0000 -1.5540 4.0584 -0.3384 3 F :dxy 1.5325 -1.6446 0.8256 0.0000 -1.0163 -0.3520 -0.4168 4 F :fxyz 0.0024 0.0031 -0.0007 -0.0000 -0.0486 -0.0766 1.2865 5 F :fxyz -0.3152 1.4683 -1.7249 -0.0000 1.6351 0.8558 0.9616 6 F :g500 -0.0119 0.0267 0.1478 -0.2255 0.1479 -0.5533 -0.0232 7 F :g500 -0.0119 0.0267 0.1478 0.2255 0.1479 -0.5533 -0.0232 8 F :g500 0.0340 -0.1388 0.2653 -0.0000 -0.7197 -0.8026 -0.8856 Orbital 8 1 F :dxy -3.8026 2 F :dxy 15.3525 3 F :dxy -0.4358 4 F :fxyz -0.0207 5 F :fxyz -0.1340 6 F :g500 -1.6242 7 F :g500 -1.6242 8 F :g500 -1.5737 Total CPU time used in SIRIUS : 0.69 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 20:00:04 2020 Host name : nazare066.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -196.1565209949470727 Iter. 1: Coupled cluster CC2 energy : -196.1564858048582778 Iter. 2: Coupled cluster CC2 energy : -196.1583865285876129 Iter. 3: Coupled cluster CC2 energy : -196.1586271600424993 Iter. 4: Coupled cluster CC2 energy : -196.1585670339717922 Iter. 5: Coupled cluster CC2 energy : -196.1585622637541917 Iter. 6: Coupled cluster CC2 energy : -196.1585635042831939 Iter. 7: Coupled cluster CC2 energy : -196.1585635266391705 Iter. 8: Coupled cluster CC2 energy : -196.1585634752779583 Iter. 9: Coupled cluster CC2 energy : -196.1585634769055844 CC2 energy converged to within 0.10D-07 is -196.158563476906 Final 2-norm of the CC vector function: 2.35004487D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total MP2 energy: -196.1565209949 Total CC2 energy: -196.1585634769 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5899362885 16.0529830069 2 0.6988275917 19.0160660930 3 1.1904432529 32.3936087358 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.568627188362655 @@ 1 2 -195.459735885253878 @@ 1 3 -194.968120223968839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8032 % Double Excitation Contribution : 2.1968 % ||T1||/||T2|| : 6.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697967 | | 7 7 | 1 1 | 183 | | -0.697964 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059420 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.059420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3319 % Double Excitation Contribution : 3.6681 % ||T1||/||T2|| : 5.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.685534 | | 7 7 | 1 1 | 183 | | 0.685533 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.065866 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.109273 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.065866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8595 % Double Excitation Contribution : 18.1405 % ||T1||/||T2|| : 2.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.283644 | | 5 5 | 1 2 | 140 | | 0.839604 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 168 140 | 14168 | -0.086311 | | 7 5 7 5 | 1 1 1 2 | 183 140 | 16793 | -0.086314 | | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.260371 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.260369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.180952 Printed all double excitations greater than 0.085183 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5488629905 14.9353217141 2 0.5705316125 15.5249549120 3 1.1294671565 30.7343647472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.609700486368553 @@ 1 2 -195.588031864394793 @@ 1 3 -195.029096320435855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3181 % Double Excitation Contribution (+/-): 0.3732 % / 0.3087 % ||T1||/||T2|| : 12.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.699253 | | 7 7 | 1 1 | 183 | | 0.699253 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2040 % Double Excitation Contribution (+/-): 0.2069 % / 0.5891 % ||T1||/||T2|| : 11.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.701987 | | 7 7 | 1 1 | 183 | | 0.701987 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.048464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.4107 % / 0.9574 % ||T1||/||T2|| : 8.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.736833 | | 5 5 | 1 2 | 140 | | -0.643004 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.031596 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.031596 | | 6 5 6 5 | 1 1 1 2 | 168 140 | (-) 14168 | 0.031394 | | 7 5 7 5 | 1 1 1 2 | 183 140 | (-) 16793 | 0.031394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023394 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750811138 7.4853378778 2 0.9231173830 25.1193017807 3 1.1914662258 32.4214452439 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.883482363058619 @@ 2 2 -195.235446093868944 @@ 2 3 -194.967097251089200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9781 % Double Excitation Contribution : 4.0219 % ||T1||/||T2|| : 4.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.976907 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.112791 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.093732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9323 % Double Excitation Contribution : 4.0677 % ||T1||/||T2|| : 4.8563 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 | 112 | | 0.975891 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.081575 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.103428 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8553 % Double Excitation Contribution : 5.1447 % ||T1||/||T2|| : 4.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966403 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.089043 | | 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.084747 | | 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057700 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.052254 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.051478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629213572 7.1544540689 2 0.9014257814 24.5290432736 3 1.1806572896 32.1273191284 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.895642119663137 @@ 2 2 -195.257137695536983 @@ 2 3 -194.977906187276886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7182 % Double Excitation Contribution (+/-): 0.3997 % / 0.8820 % ||T1||/||T2|| : 8.7760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.988437 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.048488 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.040061 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.046756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7900 % Double Excitation Contribution (+/-): 0.3752 % / 0.8348 % ||T1||/||T2|| : 9.0356 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 | 112 | | 0.985155 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.032388 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.040325 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.040573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3035 % Double Excitation Contribution (+/-): 0.4808 % / 1.2157 % ||T1||/||T2|| : 7.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.976621 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.031624 | | 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.045477 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.034923 | | 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.042317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750808090 7.4853295820 2 0.9231176296 25.1193084895 3 1.1914670103 32.4214665900 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.883482667923715 @@ 3 2 -195.235445847327043 @@ 3 3 -194.967096466633222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9781 % Double Excitation Contribution : 4.0219 % ||T1||/||T2|| : 4.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.976907 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.093732 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.112790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9321 % Double Excitation Contribution : 4.0679 % ||T1||/||T2|| : 4.8562 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 | 120 | | 0.975890 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.081577 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.103431 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.050738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8556 % Double Excitation Contribution : 5.1444 % ||T1||/||T2|| : 4.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966401 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.084741 | | 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.089036 | | 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057701 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.052249 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.051475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629211493 7.1544484099 2 0.9014261199 24.5290524851 3 1.1806558683 32.1272804531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.895642327630185 @@ 3 2 -195.257137357018451 @@ 3 3 -194.977907608567079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7183 % Double Excitation Contribution (+/-): 0.3997 % / 0.8820 % ||T1||/||T2|| : 8.7760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.988437 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.046756 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.048488 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.040061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7900 % Double Excitation Contribution (+/-): 0.3752 % / 0.8348 % ||T1||/||T2|| : 9.0357 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 | 120 | | 0.985155 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.040326 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.040574 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.032388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.4809 % / 1.2157 % ||T1||/||T2|| : 7.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.976622 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.034923 | | 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.042318 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.031624 | | 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.045477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5873980417 15.9839137971 2 0.5899358578 16.0529712853 3 1.2223604342 33.2621194192 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.571165435196491 @@ 4 2 -195.568627619126403 @@ 4 3 -194.936203042662868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3337 % Double Excitation Contribution : 2.6663 % ||T1||/||T2|| : 6.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.695955 | | 7 6 | 1 1 | 71 | | -0.695955 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.053894 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053894 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053894 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9401 % Double Excitation Contribution : 3.0599 % ||T1||/||T2|| : 5.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694879 | | 7 6 | 1 1 | 71 | | 0.694879 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061929 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056389 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056389 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.061929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0473 % Double Excitation Contribution : 99.9527 % ||T1||/||T2|| : 0.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.014213 | | 6 7 | 3 1 | 88 | | 0.005171 | | 7 6 | 1 1 | 71 | | 0.014213 | | 7 6 | 3 1 | 73 | | 0.005171 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999730 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004352 Printed all double excitations greater than 0.199953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5705323894 15.5249760526 2 0.5868026721 15.9677129671 3 1.2223587123 33.2620725634 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.588031087489867 @@ 4 2 -195.571760804763784 @@ 4 3 -194.936204764583408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2041 % Double Excitation Contribution (+/-): 0.2069 % / 0.5890 % ||T1||/||T2|| : 11.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.701987 | | 7 6 | 1 1 | 71 | | 0.701987 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025617 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022845 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022845 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.2157 % / 0.7082 % ||T1||/||T2|| : 10.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.702203 | | 7 6 | 1 1 | 71 | | 0.702203 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029983 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024387 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024387 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1894 % Double Excitation Contribution (+/-): 0.0005 % / 99.8101 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.028307 | | 6 7 | 3 1 | 88 | | -0.010394 | | 7 6 | 1 1 | 71 | | 0.028307 | | 7 6 | 3 1 | 73 | | 0.010394 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.999023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008703 Printed all double excitations greater than 0.199811 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 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 0.2791112621 7.5950037914 2 0.2999693650 8.1625816420 3 1.1664834238 31.7416286202 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.879452214765479 @@ 5 2 -195.858594111912566 @@ 5 3 -194.992080053081651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8280 % Double Excitation Contribution : 3.1720 % ||T1||/||T2|| : 5.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694417 | | 3 7 | 1 1 | 184 | | -0.694416 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046720 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.074271 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046719 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693227 | | 3 7 | 1 1 | 184 | | 0.693225 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.060670 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.075867 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.060669 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.075867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4039 % Double Excitation Contribution : 6.5961 % ||T1||/||T2|| : 3.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | 0.317557 | | 5 1 | 1 3 | 57 | | 0.896136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.052367 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.094143 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.094143 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054840 | | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.087430 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.087436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193291 Printed all double excitations greater than 0.051366 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no.169 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 0.2514030855 6.8410259523 2 0.2700640429 7.3488164319 3 1.1263608288 30.6498372715 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.907160391361828 @@ 5 2 -195.888499434031758 @@ 5 3 -195.032202648108125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0918 % Double Excitation Contribution (+/-): 0.3128 % / 0.5954 % ||T1||/||T2|| : 10.4453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.700289 | | 3 7 | 1 1 | 184 | | 0.700288 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.025487 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022942 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026921 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022942 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026921 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.025487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0102 % Double Excitation Contribution (+/-): 0.2852 % / 0.7047 % ||T1||/||T2|| : 10.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.701627 | | 3 7 | 1 1 | 184 | | -0.701623 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021527 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029698 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027420 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029698 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027420 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5246 % Double Excitation Contribution (+/-): 0.4718 % / 1.0036 % ||T1||/||T2|| : 8.1717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.582848 | | 5 1 | 1 3 | 57 | | -0.785908 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.031709 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.039406 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.031709 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.039406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024293 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816998886 7.6654438994 2 0.4189764500 11.4009291547 3 0.9637804547 26.2258002460 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.876863588350119 @@ 6 2 -195.739587026950204 @@ 6 3 -195.194783022237402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8665 % Double Excitation Contribution : 3.1335 % ||T1||/||T2|| : 5.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.964420 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.071445 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.088187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4375 % Double Excitation Contribution : 3.5625 % ||T1||/||T2|| : 5.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.961813 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.095302 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.081215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0506 % Double Excitation Contribution : 1.9494 % ||T1||/||T2|| : 7.0920 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 | 114 | | 0.699706 | | 4 7 | 1 1 | 139 | | 0.699703 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.029402 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027924 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642608613 7.1909038275 2 0.4157313447 11.3126253476 3 0.9436490440 25.6779966965 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.894302615642147 @@ 6 2 -195.742832132248395 @@ 6 3 -195.214914432875389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2964 % / 0.6664 % ||T1||/||T2|| : 10.1418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977293 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.029951 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035597 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8103 % Double Excitation Contribution (+/-): 0.3672 % / 0.8224 % ||T1||/||T2|| : 9.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.976286 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.044745 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.036598 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.040996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4070 % Double Excitation Contribution (+/-): 0.1797 % / 0.4133 % ||T1||/||T2|| : 12.9478 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 | 114 | | 0.701830 | | 4 7 | 1 1 | 139 | | -0.701830 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015526 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.015545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015401 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2816998681 7.6654433431 2 0.4189763773 11.4009271785 3 0.9637802137 26.2257936900 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.876863608791552 @@ 7 2 -195.739587099573470 @@ 7 3 -195.194783263165959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8665 % Double Excitation Contribution : 3.1335 % ||T1||/||T2|| : 5.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.964420 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.071445 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.088188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4375 % Double Excitation Contribution : 3.5625 % ||T1||/||T2|| : 5.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.961813 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.081215 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.095301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0504 % Double Excitation Contribution : 1.9496 % ||T1||/||T2|| : 7.0918 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 | 122 | | -0.699699 | | 4 6 | 1 1 | 112 | | 0.699709 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.029400 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.029402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027925 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642607922 7.1909019476 2 0.4157318486 11.3126390615 3 0.9436505108 25.6780366087 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.894302684726767 @@ 7 2 -195.742831628271347 @@ 7 3 -195.214912966126946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2964 % / 0.6664 % ||T1||/||T2|| : 10.1418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977293 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.029952 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035597 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8104 % Double Excitation Contribution (+/-): 0.3672 % / 0.8224 % ||T1||/||T2|| : 9.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.976286 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.036599 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.040997 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.044746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4071 % Double Excitation Contribution (+/-): 0.1797 % / 0.4132 % ||T1||/||T2|| : 12.9485 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 | 122 | | 0.701674 | | 4 6 | 1 1 | 112 | | 0.701985 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.015521 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015400 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 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 0.2791111890 7.5950018004 2 0.2845608361 7.7432942417 3 1.2891623087 35.0798908922 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.879452287935777 @@ 8 2 -195.874002640825353 @@ 8 3 -194.869401168164643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8280 % Double Excitation Contribution : 3.1720 % ||T1||/||T2|| : 5.5250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694416 | | 3 6 | 1 1 | 71 | | 0.694416 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.062487 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.058504 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.058504 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.062487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9652 % Double Excitation Contribution : 3.0348 % ||T1||/||T2|| : 5.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694849 | | 3 6 | 1 1 | 71 | | -0.694847 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.062718 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055332 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055333 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.062719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1171 % Double Excitation Contribution : 99.8829 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.010443 | | 2 7 | 3 1 | 88 | | -0.021232 | | 3 6 | 1 1 | 71 | | 0.010443 | | 3 6 | 3 1 | 73 | | -0.021229 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706673 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706683 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.006843 Printed all double excitations greater than 0.199883 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 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 0.2700640144 7.3488156583 2 0.2859362921 7.7807223032 3 1.2891152481 35.0786103063 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.888499462463244 @@ 8 2 -195.872627184833078 @@ 8 3 -194.869448228831743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0102 % Double Excitation Contribution (+/-): 0.2852 % / 0.7047 % ||T1||/||T2|| : 10.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701625 | | 3 6 | 1 1 | 71 | | 0.701625 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.021527 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029564 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021527 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027554 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027554 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.029564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.3037 % / 0.7674 % ||T1||/||T2|| : 9.6105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701900 | | 3 6 | 1 1 | 71 | | -0.701900 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022040 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030010 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022040 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029696 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029696 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2944 % Double Excitation Contribution (+/-): 29.3735 % / 70.3321 % ||T1||/||T2|| : 0.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.013987 | | 2 7 | 3 1 | 88 | | 0.035583 | | 3 6 | 1 1 | 71 | | 0.013987 | | 3 6 | 3 1 | 73 | | -0.035583 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.541963 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.593000 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.593000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010852 Printed all double excitations greater than 0.199705 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -196.1585634769055844 Iter. 1: Coupled cluster CCSD energy : -196.1499580116440598 Iter. 2: Coupled cluster CCSD energy : -196.1546363532204396 Iter. 3: Coupled cluster CCSD energy : -196.1555728183115548 Iter. 4: Coupled cluster CCSD energy : -196.1555003766177663 Iter. 5: Coupled cluster CCSD energy : -196.1554978524917487 Iter. 6: Coupled cluster CCSD energy : -196.1554979776837229 Iter. 7: Coupled cluster CCSD energy : -196.1554976595977848 Iter. 8: Coupled cluster CCSD energy : -196.1554975542342731 Iter. 9: Coupled cluster CCSD energy : -196.1554975323285817 Iter. 10: Coupled cluster CCSD energy : -196.1554975301471302 CCSD energy converged to within 0.10D-07 is -196.155497530147 Final 2-norm of the CC vector function: 1.72403179D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total RSTAR energy: -196.1585634769 Total CCSD energy: -196.1554975301 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5892939934 16.0355052679 2 0.7140104690 19.4292132020 3 0.8538540298 23.2345500632 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.566203536715108 @@ 1 2 -195.441487061143789 @@ 1 3 -195.301643500380436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution : 2.4383 % ||T1||/||T2|| : 6.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.696929 | | 7 7 | 1 1 | 183 | | -0.696929 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063094 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.063094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7986 % Double Excitation Contribution : 3.2014 % ||T1||/||T2|| : 5.4987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.685536 | | 7 7 | 1 1 | 183 | | 0.685535 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.061655 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089795 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0871 % Double Excitation Contribution : 99.9129 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.008403 | | 3 3 | 1 1 | 97 | | 0.008395 | | 6 6 | 1 1 | 168 | | 0.018920 | | 7 7 | 1 1 | 183 | | -0.018922 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.314305 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.314339 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.501562 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.261801 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.501598 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.261810 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.206138 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.206153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.005903 Printed all double excitations greater than 0.199913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5477627525 14.9053827144 2 0.5700437230 15.5116787643 3 0.9160625546 24.9273301333 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.607734777639735 @@ 1 2 -195.585453807101089 @@ 1 3 -195.239434975558481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3482 % Double Excitation Contribution (+/-): 0.3678 % / 0.2840 % ||T1||/||T2|| : 12.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.699008 | | 7 7 | 1 1 | 183 | | 0.699008 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.041697 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.016475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2013 % Double Excitation Contribution (+/-): 0.1576 % / 0.6411 % ||T1||/||T2|| : 11.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.701761 | | 7 7 | 1 1 | 183 | | 0.701761 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.049495 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.022179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3182 % Double Excitation Contribution (+/-): 99.4094 % / 0.2723 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.019866 | | 3 3 | 1 1 | 97 | | -0.019866 | | 6 6 | 1 1 | 168 | | 0.034387 | | 7 7 | 1 1 | 183 | | 0.034387 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.978878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.011283 Printed all double excitations greater than 0.199682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852755489 7.7627425666 2 0.8801836095 23.9510143726 3 0.9247389451 25.1634267297 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.870221981254161 @@ 2 2 -195.275313920676524 @@ 2 3 -195.230758585022386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4370 % Double Excitation Contribution : 3.5630 % ||T1||/||T2|| : 5.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.978734 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.038519 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.106278 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.080106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.004754 | | 2 1 | 1 3 | 31 | | 0.008484 | | 5 6 | 1 1 | 111 | | 0.006372 | | 5 6 | 2 1 | 112 | | -0.014086 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.261082 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.455540 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.776220 | | 6 3 3 5 | 2 8 1 2 | 41 104 | 82611 | -0.204487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003725 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0633 % Double Excitation Contribution : 11.9367 % ||T1||/||T2|| : 2.7162 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 | 112 | | 0.933639 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.087308 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.229661 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.144474 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.093725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.187684 Printed all double excitations greater than 0.069099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717555499 7.3948446792 2 0.8408988586 22.8820219233 3 0.8780619223 23.8932803278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.883741980257184 @@ 2 2 -195.314598671539699 @@ 2 3 -195.277435607847082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2740 % / 0.7766 % ||T1||/||T2|| : 9.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.988851 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045851 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.031906 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.041333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0811 % Double Excitation Contribution (+/-): 54.2649 % / 45.6540 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.013124 | | 2 1 | 1 3 | 31 | | -0.009957 | | 5 6 | 2 1 | 112 | | -0.022215 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.200404 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.481254 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.693985 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.216976 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.344522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.005695 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4126 % Double Excitation Contribution (+/-): 39.8454 % / 48.7421 % ||T1||/||T2|| : 0.3589 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 | 112 | | -0.329038 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.523687 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.593911 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.209403 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.333417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.067565 Printed all double excitations greater than 0.188242 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852755487 7.7627425623 2 0.8801836096 23.9510143763 3 0.9247389456 25.1634267424 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.870221981413721 @@ 3 2 -195.275313920540469 @@ 3 3 -195.230758584556469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4370 % Double Excitation Contribution : 3.5630 % ||T1||/||T2|| : 5.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.978734 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.038519 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.080106 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.106278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.004754 | | 3 1 | 1 3 | 31 | | 0.008484 | | 5 7 | 1 1 | 119 | | 0.006372 | | 5 7 | 2 1 | 120 | | -0.014086 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.455535 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.261076 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.776226 | | 8 1 1 6 | 7 15 3 1 | 23 126 | 84793 | -0.204487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003725 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0633 % Double Excitation Contribution : 11.9367 % ||T1||/||T2|| : 2.7162 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 | 120 | | 0.933639 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.087308 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.144474 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.229661 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.093725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.187684 Printed all double excitations greater than 0.069099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717555496 7.3948446703 2 0.8408988591 22.8820219367 3 0.8780619221 23.8932803212 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.883741980587700 @@ 3 2 -195.314598671048401 @@ 3 3 -195.277435608092134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2740 % / 0.7766 % ||T1||/||T2|| : 9.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.988851 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.041333 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045851 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.031906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0811 % Double Excitation Contribution (+/-): 54.2649 % / 45.6540 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.013124 | | 3 1 | 1 3 | 31 | | -0.009957 | | 5 7 | 2 1 | 120 | | -0.022215 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.217024 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.481206 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.693986 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.344570 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.200404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.005695 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4126 % Double Excitation Contribution (+/-): 39.8454 % / 48.7421 % ||T1||/||T2|| : 0.3589 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 | 120 | | -0.329038 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.209449 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.523641 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.593911 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.333463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.067565 Printed all double excitations greater than 0.188242 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5872012098 15.9785577279 2 0.5892941019 16.0355082193 3 0.8538543204 23.2345579713 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.568296320365732 @@ 4 2 -195.566203428254738 @@ 4 3 -195.301643209764990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0392 % Double Excitation Contribution : 2.9608 % ||T1||/||T2|| : 5.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.694710 | | 7 6 | 1 1 | 71 | | -0.694710 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056602 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056602 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056602 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5194 % Double Excitation Contribution : 3.4806 % ||T1||/||T2|| : 5.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.693196 | | 7 6 | 1 1 | 71 | | 0.693196 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.068023 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.057491 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.057491 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.068023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution : 99.9515 % ||T1||/||T2|| : 0.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006270 | | 3 2 | 1 1 | 25 | | -0.006270 | | 6 7 | 1 1 | 86 | | 0.014117 | | 7 6 | 1 1 | 71 | | 0.014117 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.748494 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.388340 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.388340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.004405 Printed all double excitations greater than 0.199951 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5700437302 15.5116789584 2 0.5862113720 15.9516228731 3 0.8150642092 22.1790253513 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.585453799966473 @@ 4 2 -195.569286158097242 @@ 4 3 -195.340433320986364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2013 % Double Excitation Contribution (+/-): 0.1576 % / 0.6411 % ||T1||/||T2|| : 11.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.701761 | | 7 6 | 1 1 | 71 | | 0.701761 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027407 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022088 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022088 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.1616 % / 0.7905 % ||T1||/||T2|| : 10.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.701895 | | 7 6 | 1 1 | 71 | | 0.701895 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033156 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022155 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022155 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.033156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1383 % Double Excitation Contribution (+/-): 0.1319 % / 99.7299 % ||T1||/||T2|| : 0.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.026045 | | 7 6 | 1 1 | 71 | | -0.026045 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.760642 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.383586 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.383586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.007437 Printed all double excitations greater than 0.199862 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830779355 7.7029424633 2 0.3056832508 8.3180643845 3 0.9771484589 26.5895621464 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.872419594683834 @@ 5 2 -195.849814279329706 @@ 5 3 -195.178349071206725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8385 % Double Excitation Contribution : 3.1615 % ||T1||/||T2|| : 5.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694288 | | 3 7 | 1 1 | 184 | | -0.694287 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041330 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.077437 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041330 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.077437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5843 % Double Excitation Contribution : 3.4157 % ||T1||/||T2|| : 5.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693657 | | 3 7 | 1 1 | 184 | | 0.693657 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054857 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.076186 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.054857 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.076186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5764 % Double Excitation Contribution : 99.4236 % ||T1||/||T2|| : 0.0761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.060744 | | 5 1 | 1 3 | 57 | | -0.042400 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.593719 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.311895 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.593819 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.311948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.015184 Printed all double excitations greater than 0.199423 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2540454433 6.9129281640 2 0.2737302529 7.4485790819 3 0.9398449858 25.5744830069 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.901452086863372 @@ 5 2 -195.881767277235042 @@ 5 3 -195.215652544329004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1817 % Double Excitation Contribution (+/-): 0.2481 % / 0.5701 % ||T1||/||T2|| : 11.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.700308 | | 3 7 | 1 1 | 184 | | 0.700308 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023318 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021111 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027670 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021111 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027670 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.2008 % / 0.6890 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.701777 | | 3 7 | 1 1 | 184 | | -0.701778 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029081 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027724 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029081 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0934 % Double Excitation Contribution (+/-): 0.0529 % / 98.8537 % ||T1||/||T2|| : 0.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 142 | | -0.084798 | | 1 5 | 2 2 | 143 | | -0.026827 | | 5 1 | 1 3 | 57 | | 0.053275 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.669426 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.670215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.020913 Printed all double excitations greater than 0.198904 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857262148 7.7750058089 2 0.4254212398 11.5763008066 3 0.9527321385 25.9251602695 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.869771315378614 @@ 6 2 -195.730076290372068 @@ 6 3 -195.202765391662354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9025 % Double Excitation Contribution : 3.0975 % ||T1||/||T2|| : 5.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.962645 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.035500 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064637 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.088877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6329 % Double Excitation Contribution : 3.3671 % ||T1||/||T2|| : 5.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.960510 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.094813 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.072303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4973 % Double Excitation Contribution : 53.5027 % ||T1||/||T2|| : 0.9322 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 | 114 | | 0.481835 | | 4 7 | 1 1 | 139 | | 0.481839 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.342368 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.342393 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.342405 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.342391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.136378 Printed all double excitations greater than 0.146291 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2673528247 7.2750404330 2 0.4216342597 11.4732518379 3 0.9132760976 24.8515067813 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.888144705431472 @@ 6 2 -195.733863270406857 @@ 6 3 -195.242221432556903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1150 % Double Excitation Contribution (+/-): 0.2251 % / 0.6599 % ||T1||/||T2|| : 10.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976445 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025444 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033595 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.2655 % / 0.7720 % ||T1||/||T2|| : 9.7663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.975495 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.043819 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.029497 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.037187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0895 % Double Excitation Contribution (+/-): 7.8316 % / 90.0789 % ||T1||/||T2|| : 0.1461 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 | 114 | | -0.099880 | | 4 7 | 1 1 | 139 | | 0.099880 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.379568 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.307846 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.268018 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.750968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.028910 Printed all double excitations greater than 0.197899 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857262147 7.7750058081 2 0.4254212397 11.5763008055 3 0.9527321385 25.9251602709 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.869771315410077 @@ 7 2 -195.730076290411546 @@ 7 3 -195.202765391608921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9025 % Double Excitation Contribution : 3.0975 % ||T1||/||T2|| : 5.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.962645 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064637 | | 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.035500 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.088877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6329 % Double Excitation Contribution : 3.3671 % ||T1||/||T2|| : 5.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.960510 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.072303 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.094813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4973 % Double Excitation Contribution : 53.5027 % ||T1||/||T2|| : 0.9322 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 | 122 | | -0.481840 | | 4 6 | 1 1 | 112 | | 0.481834 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.342390 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.342371 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | -0.342393 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.342403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.136378 Printed all double excitations greater than 0.146291 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2673528227 7.2750403782 2 0.4216343101 11.4732532077 3 0.9132760948 24.8515067043 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.888144707444980 @@ 7 2 -195.733863220065757 @@ 7 3 -195.242221435388529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1150 % Double Excitation Contribution (+/-): 0.2251 % / 0.6599 % ||T1||/||T2|| : 10.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976445 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025444 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033595 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9625 % Double Excitation Contribution (+/-): 0.2655 % / 0.7720 % ||T1||/||T2|| : 9.7663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.975495 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.029496 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.037187 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.043819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0895 % Double Excitation Contribution (+/-): 7.8316 % / 90.0788 % ||T1||/||T2|| : 0.1461 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 | 122 | | -0.099944 | | 4 6 | 1 1 | 112 | | -0.099816 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.268019 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.307817 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.379539 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.750997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.028910 Printed all double excitations greater than 0.197899 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2830778684 7.7029406391 2 0.2886214188 7.8537883190 3 0.9530872977 25.9348246422 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.872419661721921 @@ 8 2 -195.866876111317339 @@ 8 3 -195.202410232489882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8385 % Double Excitation Contribution : 3.1615 % ||T1||/||T2|| : 5.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694287 | | 3 6 | 1 1 | 71 | | 0.694287 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.064357 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054410 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.054410 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.064357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0145 % Double Excitation Contribution : 2.9855 % ||T1||/||T2|| : 5.7004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694845 | | 3 6 | 1 1 | 71 | | -0.694845 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.064539 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.051316 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051316 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.064539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0051 % Double Excitation Contribution : 99.9949 % ||T1||/||T2|| : 0.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.002662 | | 2 7 | 3 1 | 88 | | -0.003469 | | 3 6 | 1 1 | 71 | | 0.002662 | | 3 6 | 3 1 | 73 | | -0.003469 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.597420 | | 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.314153 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.597407 | | 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.314139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737302530 7.4485790832 2 0.2903301191 7.9002844193 3 0.9003685531 24.5002746280 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.881767277186498 @@ 8 2 -195.865167411018177 @@ 8 3 -195.255128977082222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1101 % Double Excitation Contribution (+/-): 0.2008 % / 0.6890 % ||T1||/||T2|| : 10.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.701777 | | 3 6 | 1 1 | 71 | | 0.701777 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030283 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026522 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.026522 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0444 % Double Excitation Contribution (+/-): 0.2161 % / 0.7395 % ||T1||/||T2|| : 10.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.702136 | | 3 6 | 1 1 | 71 | | -0.702136 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030132 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027807 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027807 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0226 % Double Excitation Contribution (+/-): 94.9205 % / 5.0569 % ||T1||/||T2|| : 0.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.010421 | | 3 6 | 1 1 | 71 | | -0.010421 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.935997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.003009 Printed all double excitations greater than 0.199977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -196.1554975301471302 Iter. 1: Coupled cluster CC3 energy : -196.1684161472697951 Iter. 2: Coupled cluster CC3 energy : -196.1680651706035974 Iter. 3: Coupled cluster CC3 energy : -196.1682204245997241 Iter. 4: Coupled cluster CC3 energy : -196.1682746515866995 Iter. 5: Coupled cluster CC3 energy : -196.1682582166480984 Iter. 6: Coupled cluster CC3 energy : -196.1682584042983706 Iter. 7: Coupled cluster CC3 energy : -196.1682586537007751 Iter. 8: Coupled cluster CC3 energy : -196.1682585699378194 Iter. 9: Coupled cluster CC3 energy : -196.1682585801930543 Iter. 10: Coupled cluster CC3 energy : -196.1682585792334521 CC3 energy converged to within 0.10D-07 is -196.168258579233 Final 2-norm of the CC vector function: 1.18461982D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.5373604893 Total RSTAR energy: -196.1554975301 Total CC3 energy: -196.1682585792 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.853854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5865294141 15.9602772385 2 0.6090201812 16.5722821429 3 0.6289584058 17.1148288321 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.581729165097954 @@ 1 2 -195.559238398009512 @@ 1 3 -195.539300173440182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6738 % Double Excitation Contribution : 7.3262 % ||T1||/||T2|| : 3.5566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.679136 | | 7 7 | 1 1 | 183 | | -0.679136 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.070856 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070856 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.112524 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.112524 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.068949 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.068949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4453 % Double Excitation Contribution : 88.5547 % ||T1||/||T2|| : 0.3595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.238867 | | 7 7 | 1 1 | 183 | | -0.238867 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.267830 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.267830 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.502247 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.219915 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.502247 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.219914 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.209419 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.209419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.067662 Printed all double excitations greater than 0.188207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0327 % Double Excitation Contribution : 99.9673 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.010658 | | 2 2 | 1 1 | 82 | | 0.004980 | | 3 3 | 1 1 | 97 | | 0.004980 | | 6 6 | 1 1 | 168 | | 0.008612 | | 7 7 | 1 1 | 183 | | 0.008612 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.335952 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.335952 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.278435 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.278435 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.707459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.003618 Printed all double excitations greater than 0.199967 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= 0.628958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587368 15.983107 2 0.625263 17.014261 3 0.646513 17.592523 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= 0.646513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587330 15.982066 2 0.624082 16.982125 3 0.645279 17.558927 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= 0.645279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587331 15.982092 2 0.624161 16.984275 3 0.645360 17.561136 Converged root to diff. -0.000081 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.522898690240027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.688494 | | 7 7 | 1 1 | 183 | | -0.688494 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071884 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071884 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.084737 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.084737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0478 % Double Excitation Contribution : 95.9522 % ||T1||/||T2|| : 0.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.142076 | | 7 7 | 1 1 | 183 | | -0.142076 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.288266 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.288266 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.516316 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234124 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.516316 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234124 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.216356 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.216356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.040238 Printed all double excitations greater than 0.195910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1489 % Double Excitation Contribution : 99.8511 % ||T1||/||T2|| : 0.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.014235 | | 6 6 | 1 1 | 168 | | 0.024557 | | 7 7 | 1 1 | 183 | | 0.024557 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.349323 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.349323 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.303578 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.303578 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.667663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.007717 Printed all double excitations greater than 0.199851 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= 0.624161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587378 15.983374 2 0.625583 17.022980 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= 0.625583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587377 15.983349 2 0.625493 17.020540 Converged root to diff. 0.000090 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.542765227413241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3377 % Double Excitation Contribution : 4.6623 % ||T1||/||T2|| : 4.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.688859 | | 7 7 | 1 1 | 183 | | -0.688859 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071882 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071882 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.083227 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.083227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7643 % Double Excitation Contribution : 96.2357 % ||T1||/||T2|| : 0.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.137009 | | 7 7 | 1 1 | 183 | | -0.137009 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.289066 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.289066 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.516727 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234842 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.516727 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234842 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.216487 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.216487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.038803 Printed all double excitations greater than 0.196200 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587448 15.985272 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.580810636380136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5026 % Double Excitation Contribution : 4.4974 % ||T1||/||T2|| : 4.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.689457 | | 7 7 | 1 1 | 183 | | -0.689457 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071892 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071892 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.080589 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.080589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.916063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496805756 14.9575693364 2 0.5701111938 15.5135147381 3 0.6320125409 17.1979360752 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.618578003598600 @@ 1 2 -195.598147385389950 @@ 1 3 -195.536246038361838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6415 % Double Excitation Contribution (+/-): 1.0352 % / 0.3233 % ||T1||/||T2|| : 8.5211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.696539 | | 7 7 | 1 1 | 183 | | 0.696539 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051880 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.074684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3000 % Double Excitation Contribution (+/-): 0.1928 % / 1.5072 % ||T1||/||T2|| : 7.6042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.698481 | | 7 7 | 1 1 | 183 | | 0.698481 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059977 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.079566 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.032802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5844 % Double Excitation Contribution (+/-): 92.2395 % / 0.1760 % ||T1||/||T2|| : 0.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.193581 | | 7 7 | 1 1 | 183 | | 0.193581 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.949730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.055080 Printed all double excitations greater than 0.192266 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= 0.632013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549687 14.957757 2 0.570353 15.520092 3 0.658794 17.926687 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= 0.658794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549695 14.957972 2 0.570341 15.519774 3 0.656546 17.865534 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= 0.656546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549692 14.957888 2 0.570337 15.519659 3 0.656737 17.870717 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= 0.656737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549693 14.957895 2 0.570337 15.519669 3 0.656721 17.870278 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.511537923301034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8873 % Double Excitation Contribution (+/-): 0.7909 % / 0.3218 % ||T1||/||T2|| : 9.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697413 | | 7 7 | 1 1 | 183 | | 0.697413 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051246 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.057050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5781 % Double Excitation Contribution (+/-): 0.1902 % / 1.2317 % ||T1||/||T2|| : 8.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.699483 | | 7 7 | 1 1 | 183 | | 0.699483 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059525 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.064625 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.024537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2568 % Double Excitation Contribution (+/-): 95.5660 % / 0.1772 % ||T1||/||T2|| : 0.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.145043 | | 7 7 | 1 1 | 183 | | 0.145043 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.966167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.041264 Printed all double excitations greater than 0.195697 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= 0.570337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549664 14.957112 2 0.570366 15.520442 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.597892817247782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9313 % Double Excitation Contribution (+/-): 0.7476 % / 0.3211 % ||T1||/||T2|| : 9.6214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697570 | | 7 7 | 1 1 | 183 | | 0.697570 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051032 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.053451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6329 % Double Excitation Contribution (+/-): 0.1894 % / 1.1777 % ||T1||/||T2|| : 8.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.699681 | | 7 7 | 1 1 | 183 | | 0.699681 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059329 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.061163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023384 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549657 14.956927 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.618601608072936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.7387 % / 0.3210 % ||T1||/||T2|| : 9.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.697601 | | 7 7 | 1 1 | 183 | | 0.697601 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050956 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.052713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.924739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2862863069 7.7902466911 2 0.5980139677 16.2727878376 3 0.7322985959 19.9268584504 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.881972272333115 @@ 2 2 -195.570244611547253 @@ 2 3 -195.435959983297693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3265 % Double Excitation Contribution : 5.6735 % ||T1||/||T2|| : 4.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.967818 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.141579 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.114256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0852 % Double Excitation Contribution : 99.9148 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.026243 | | 5 6 | 2 1 | 112 | | -0.010746 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.579598 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.749763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.005837 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0506 % Double Excitation Contribution : 98.9494 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.032260 | | 5 6 | 2 1 | 112 | | -0.093950 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.657735 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.485671 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.419701 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.247558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.020500 Printed all double excitations greater than 0.198947 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= 0.732299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285835 7.777953 2 0.616837 16.784995 3 0.748303 20.362352 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= 0.748303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285870 7.778909 2 0.615401 16.745903 3 0.747077 20.329001 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= 0.747077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285866 7.778801 2 0.615511 16.748900 3 0.747172 20.331575 Converged root to diff. -0.000095 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.421086923777693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5301 % Double Excitation Contribution : 5.4699 % ||T1||/||T2|| : 4.1571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.968871 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.138536 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.110992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0707 % Double Excitation Contribution : 99.9293 % ||T1||/||T2|| : 0.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.023303 | | 5 6 | 2 1 | 112 | | -0.010844 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.569682 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.752840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.005319 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1973 % Double Excitation Contribution : 98.8027 % ||T1||/||T2|| : 0.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.030660 | | 5 6 | 2 1 | 112 | | -0.101652 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.663919 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.485911 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.413732 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.235646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.021884 Printed all double excitations greater than 0.198799 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= 0.615511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285603 7.771649 2 0.626727 17.054116 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= 0.626727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285626 7.772268 2 0.625821 17.029453 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= 0.625821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285623 7.772195 2 0.625893 17.031417 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.542365496117753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6462 % Double Excitation Contribution : 5.3538 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.969471 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.136755 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.109111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.021740 | | 5 6 | 2 1 | 112 | | -0.010889 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.563871 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.754555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.005050 Printed all double excitations greater than 0.199936 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285082 7.757488 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285081 7.757454 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.883177380622385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9010 % Double Excitation Contribution : 5.0990 % ||T1||/||T2|| : 4.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.970789 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.132752 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.104938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045162 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.878062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2741489015 7.4599710899 2 0.5833792123 15.8745558866 3 0.6221257871 16.9289038186 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.894109677715733 @@ 2 2 -195.584879366911764 @@ 2 3 -195.546132792172301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.4578 % / 1.2464 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985471 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.062384 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.047289 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0776 % Double Excitation Contribution (+/-): 86.8647 % / 13.0576 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.023684 | | 5 6 | 2 1 | 112 | | -0.013665 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.225849 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.244311 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.893495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.005572 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3035 % Double Excitation Contribution (+/-): 12.8612 % / 86.8353 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.026629 | | 5 6 | 1 1 | 111 | | 0.037380 | | 5 6 | 2 1 | 112 | | -0.028372 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.617498 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.344059 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.338641 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.499527 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.220671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.011019 Printed all double excitations greater than 0.199696 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= 0.622126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273458 7.441174 2 0.604679 16.454149 3 0.642440 17.481670 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= 0.642440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273505 7.442460 2 0.603161 16.412833 3 0.640982 17.442006 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= 0.640982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273496 7.442216 2 0.603270 16.415819 3 0.641087 17.444868 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= 0.641087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273497 7.442233 2 0.603262 16.415604 3 0.641080 17.444662 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.527179036939202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.4331 % / 1.1889 % ||T1||/||T2|| : 7.7879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985893 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.060504 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045324 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.056108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0630 % Double Excitation Contribution (+/-): 84.1253 % / 15.8116 % ||T1||/||T2|| : 0.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.020158 | | 5 6 | 2 1 | 112 | | -0.013857 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.227305 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.269530 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.877308 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.204756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.005021 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3087 % Double Excitation Contribution (+/-): 15.5955 % / 84.0959 % ||T1||/||T2|| : 0.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.027353 | | 5 6 | 1 1 | 111 | | 0.034997 | | 5 6 | 2 1 | 112 | | -0.031325 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.611862 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.377953 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.326513 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.492442 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.207092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.011111 Printed all double excitations greater than 0.199691 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= 0.603262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273409 7.439846 2 0.606066 16.491891 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= 0.606066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273426 7.440303 2 0.605861 16.486319 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= 0.605861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273425 7.440269 2 0.605876 16.486726 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.562382531087053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4298 % / 1.1810 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.985951 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.060241 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045052 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.055831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution (+/-): 83.7287 % / 16.2098 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.019723 | | 5 6 | 2 1 | 112 | | -0.013882 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.227425 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.273064 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.874971 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.207395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.004958 Printed all double excitations greater than 0.199939 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272763 7.422255 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272760 7.422172 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.895498783016762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4689 % Double Excitation Contribution (+/-): 0.4064 % / 1.1246 % ||T1||/||T2|| : 8.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.986361 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.058339 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043115 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.053887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024747 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.924739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2862863069 7.7902466911 2 0.5980139676 16.2727878363 3 0.7322985959 19.9268584492 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.881972272334593 @@ 3 2 -195.570244611597303 @@ 3 3 -195.435959983341178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3265 % Double Excitation Contribution : 5.6735 % ||T1||/||T2|| : 4.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.967818 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.114256 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.141579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0852 % Double Excitation Contribution : 99.9148 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.026243 | | 5 7 | 2 1 | 120 | | -0.010746 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.579597 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.749763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.005837 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0506 % Double Excitation Contribution : 98.9494 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.032260 | | 5 7 | 2 1 | 120 | | -0.093950 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.485686 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.657721 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.247543 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.419715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.020500 Printed all double excitations greater than 0.198947 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= 0.732299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285835 7.777953 2 0.616837 16.784995 3 0.748303 20.362352 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= 0.748303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285870 7.778909 2 0.615401 16.745903 3 0.747077 20.329001 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= 0.747077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285866 7.778801 2 0.615511 16.748900 3 0.747172 20.331575 Converged root to diff. -0.000095 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.421086923777324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5301 % Double Excitation Contribution : 5.4699 % ||T1||/||T2|| : 4.1571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.968871 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.110992 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.138536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0707 % Double Excitation Contribution : 99.9293 % ||T1||/||T2|| : 0.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.023303 | | 5 7 | 2 1 | 120 | | -0.010844 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.569682 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.752840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.005319 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1973 % Double Excitation Contribution : 98.8027 % ||T1||/||T2|| : 0.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.030660 | | 5 7 | 2 1 | 120 | | -0.101652 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.485926 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.663905 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.235631 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.413746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.021884 Printed all double excitations greater than 0.198799 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= 0.615511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285603 7.771649 2 0.626727 17.054116 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= 0.626727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285626 7.772268 2 0.625821 17.029453 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= 0.625821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285623 7.772195 2 0.625893 17.031417 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.542365496117498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6462 % Double Excitation Contribution : 5.3538 % ||T1||/||T2|| : 4.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.969471 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.109111 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.136755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.021740 | | 5 7 | 2 1 | 120 | | -0.010889 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.563871 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.754555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.005050 Printed all double excitations greater than 0.199936 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285082 7.757488 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285081 7.757454 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.883177380622527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9010 % Double Excitation Contribution : 5.0990 % ||T1||/||T2|| : 4.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.970789 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.104938 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.132752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045162 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.878062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2741489015 7.4599710899 2 0.5833792124 15.8745558877 3 0.6221257870 16.9289038168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.894109677717580 @@ 3 2 -195.584879366870041 @@ 3 3 -195.546132792239320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.4578 % / 1.2464 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985471 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058038 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.062384 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.047289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0776 % Double Excitation Contribution (+/-): 86.8647 % / 13.0576 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.023684 | | 5 7 | 2 1 | 120 | | -0.013665 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.244299 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.893495 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.225849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.005572 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3035 % Double Excitation Contribution (+/-): 12.8612 % / 86.8353 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.026629 | | 5 7 | 1 1 | 119 | | 0.037380 | | 5 7 | 2 1 | 120 | | -0.028372 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.338708 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.617431 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.220604 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.344059 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.499594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.011019 Printed all double excitations greater than 0.199696 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= 0.622126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273458 7.441174 2 0.604679 16.454149 3 0.642440 17.481670 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= 0.642440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273505 7.442460 2 0.603161 16.412833 3 0.640982 17.442006 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= 0.640982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273496 7.442216 2 0.603270 16.415819 3 0.641087 17.444868 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= 0.641087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273497 7.442233 2 0.603262 16.415604 3 0.641080 17.444662 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.527179036908848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3780 % Double Excitation Contribution (+/-): 0.4331 % / 1.1889 % ||T1||/||T2|| : 7.7879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985893 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.056108 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.060504 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0630 % Double Excitation Contribution (+/-): 84.1253 % / 15.8116 % ||T1||/||T2|| : 0.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.020158 | | 5 7 | 2 1 | 120 | | -0.013857 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.269524 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.877308 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.204762 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.227305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.005021 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3087 % Double Excitation Contribution (+/-): 15.5955 % / 84.0959 % ||T1||/||T2|| : 0.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.027353 | | 5 7 | 1 1 | 119 | | 0.034997 | | 5 7 | 2 1 | 120 | | -0.031325 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.326585 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.611790 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.207019 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.377953 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.492515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.011111 Printed all double excitations greater than 0.199691 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= 0.603262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273409 7.439846 2 0.606066 16.491891 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= 0.606066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273426 7.440303 2 0.605861 16.486319 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= 0.605861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273425 7.440269 2 0.605876 16.486726 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.562382531107176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4298 % / 1.1810 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.985951 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.055831 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.060241 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution (+/-): 83.7287 % / 16.2098 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.019723 | | 5 7 | 2 1 | 120 | | -0.013882 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.273064 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.874971 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.207395 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.227425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.004958 Printed all double excitations greater than 0.199939 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272763 7.422255 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272760 7.422172 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.895498783015739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4689 % Double Excitation Contribution (+/-): 0.4064 % / 1.1246 % ||T1||/||T2|| : 8.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.986361 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.053887 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.058339 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024747 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.853854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5865296360 15.9602832761 2 0.5866982867 15.9648724943 3 0.6090201976 16.5722825896 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.581728943218053 @@ 4 2 -195.581560292549426 @@ 4 3 -195.559238381595094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1243 % Double Excitation Contribution : 11.8757 % ||T1||/||T2|| : 2.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.662257 | | 7 6 | 1 1 | 71 | | 0.662257 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.070989 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076101 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076101 | | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.134465 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.070431 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.149022 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.070431 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.149022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.187749 Printed all double excitations greater than 0.068922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5791 % Double Excitation Contribution : 5.4209 % ||T1||/||T2|| : 4.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.685769 | | 7 6 | 1 1 | 71 | | -0.685769 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067385 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.067385 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067385 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.067385 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.070585 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.070585 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.070585 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.070585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5444 % Double Excitation Contribution : 93.4556 % ||T1||/||T2|| : 0.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.180625 | | 7 6 | 1 1 | 71 | | 0.180625 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.759580 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.360887 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.360887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.051164 Printed all double excitations greater than 0.193345 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= 0.609020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586805 15.967776 2 0.587408 15.984188 3 0.626586 17.050269 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= 0.626586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586801 15.967667 2 0.587373 15.983235 3 0.625421 17.018578 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= 0.625421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586801 15.967668 2 0.587375 15.983293 3 0.625499 17.020692 Converged root to diff. -0.000078 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.542759640029772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0511 % Double Excitation Contribution : 4.9489 % ||T1||/||T2|| : 4.3825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.687489 | | 7 6 | 1 1 | 71 | | -0.687489 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066921 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066921 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066921 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066921 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.062352 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.062352 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.062352 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.062352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6643 % Double Excitation Contribution : 7.3357 % ||T1||/||T2|| : 3.5541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.679132 | | 7 6 | 1 1 | 71 | | 0.679132 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.055005 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077528 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064219 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.064219 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077528 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.060198 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.103919 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.060198 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.103919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.192525 Printed all double excitations greater than 0.054169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0814 % Double Excitation Contribution : 97.9186 % ||T1||/||T2|| : 0.1458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.101880 | | 7 6 | 1 1 | 71 | | 0.101880 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.768547 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.376081 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.376081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.028854 Printed all double excitations greater than 0.197908 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= 0.587375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586809 15.967875 2 0.587448 15.985283 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.580810212473665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1115 % Double Excitation Contribution : 4.8885 % ||T1||/||T2|| : 4.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.687708 | | 7 6 | 1 1 | 71 | | -0.687708 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066828 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066828 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066828 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066828 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.061264 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.061264 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.061264 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9534 % Double Excitation Contribution : 7.0466 % ||T1||/||T2|| : 3.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.680193 | | 7 6 | 1 1 | 71 | | 0.680193 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053481 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077541 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064326 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.064326 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077541 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.059049 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.099954 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.059049 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.099954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053091 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586809 15.967875 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.581449953091351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1115 % Double Excitation Contribution : 4.8885 % ||T1||/||T2|| : 4.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.687708 | | 7 6 | 1 1 | 71 | | -0.687708 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066828 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066828 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066828 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066828 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.061264 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.061264 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.061264 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044220 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.815064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5618415867 15.2884872821 2 0.5702415968 15.5170631839 3 0.5862078019 15.9515257247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.606416992485748 @@ 4 2 -195.598016982400736 @@ 4 3 -195.582050777320802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5493 % Double Excitation Contribution (+/-): 0.0873 % / 86.3634 % ||T1||/||T2|| : 0.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.259339 | | 7 6 | 1 1 | 71 | | 0.259339 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.707216 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.370609 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.370609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.073619 Printed all double excitations greater than 0.185958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4387 % Double Excitation Contribution (+/-): 0.1918 % / 1.3696 % ||T1||/||T2|| : 7.9403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.698980 | | 7 6 | 1 1 | 71 | | 0.698980 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033913 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025922 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025922 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033913 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.050635 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.050635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3856 % Double Excitation Contribution (+/-): 0.1975 % / 2.4169 % ||T1||/||T2|| : 6.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.695952 | | 7 6 | 1 1 | 71 | | 0.695952 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.039608 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.039608 | | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.115188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032338 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= 0.586208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570365 15.520435 2 0.577830 15.723546 3 0.588240 16.006816 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= 0.588240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570369 15.520536 2 0.577724 15.720683 3 0.588205 16.005863 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.580053900953970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.1896 % / 1.1862 % ||T1||/||T2|| : 8.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699649 | | 7 6 | 1 1 | 71 | | 0.699649 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033453 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025899 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025899 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033453 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042510 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2372 % Double Excitation Contribution (+/-): 0.1436 % / 42.6192 % ||T1||/||T2|| : 1.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.533369 | | 7 6 | 1 1 | 71 | | 0.533369 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.475915 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.272341 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.272341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.151311 Printed all double excitations greater than 0.130787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3042 % Double Excitation Contribution (+/-): 0.1875 % / 9.5083 % ||T1||/||T2|| : 3.0518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.670222 | | 7 6 | 1 1 | 71 | | 0.670222 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.256098 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.082691 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.082691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.190057 Printed all double excitations greater than 0.062276 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= 0.577724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570350 15.520011 2 0.578264 15.735370 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= 0.578264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570351 15.520038 2 0.578250 15.734984 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.590008531174590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.1896 % / 1.1862 % ||T1||/||T2|| : 8.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699649 | | 7 6 | 1 1 | 71 | | 0.699649 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033453 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025899 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025899 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033453 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042510 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6195 % Double Excitation Contribution (+/-): 0.1477 % / 39.2328 % ||T1||/||T2|| : 1.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.548915 | | 7 6 | 1 1 | 71 | | 0.548915 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.454182 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.262512 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.262512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.155717 Printed all double excitations greater than 0.125508 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570369 15.520526 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.597889727853953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6331 % Double Excitation Contribution (+/-): 0.1895 % / 1.1774 % ||T1||/||T2|| : 8.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.699681 | | 7 6 | 1 1 | 71 | | 0.699681 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033419 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025884 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025884 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033419 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042122 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.977148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852709563 7.7626175959 2 0.3072479698 8.3606425550 3 0.6673030641 18.1582400605 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.882987622929420 @@ 5 2 -195.861010609393702 @@ 5 3 -195.500955515177878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3537 % Double Excitation Contribution : 4.6463 % ||T1||/||T2|| : 4.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688917 | | 3 7 | 1 1 | 184 | | -0.688918 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.058697 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.099750 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058697 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.099750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7689 % Double Excitation Contribution : 5.2311 % ||T1||/||T2|| : 4.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687125 | | 3 7 | 1 1 | 184 | | 0.687125 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.078406 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.100189 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.078406 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.100189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.012595 | | 3 7 | 1 1 | 184 | | -0.012595 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.613041 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.309758 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.613041 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.309758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.003727 Printed all double excitations greater than 0.199965 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= 0.667303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284491 7.741389 2 0.306322 8.335443 3 0.697098 18.969002 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= 0.697098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284556 7.743161 2 0.306397 8.337478 3 0.694591 18.900769 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= 0.694591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284549 7.742980 2 0.306388 8.337251 3 0.694804 18.906581 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= 0.694804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284550 7.742996 2 0.306389 8.337270 3 0.694786 18.906086 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.473472668037317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5440 % Double Excitation Contribution : 4.4560 % ||T1||/||T2|| : 4.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689605 | | 3 7 | 1 1 | 184 | | -0.689605 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056226 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.097140 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.056226 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.097140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195493 Printed all double excitations greater than 0.042218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0238 % Double Excitation Contribution : 4.9762 % ||T1||/||T2|| : 4.3699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688043 | | 3 7 | 1 1 | 184 | | 0.688043 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.074978 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.097112 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.074978 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.097112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.010622 | | 2 6 | 3 1 | 171 | | -0.003450 | | 3 7 | 1 1 | 184 | | -0.010622 | | 3 7 | 3 1 | 186 | | 0.003450 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.610641 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.311667 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.610641 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.311667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.003192 Printed all double excitations greater than 0.199975 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= 0.306389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283855 7.724080 2 0.305596 8.315700 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= 0.305596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283853 7.724037 2 0.305594 8.315649 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 -195.862664107998569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7323 % Double Excitation Contribution : 4.2677 % ||T1||/||T2|| : 4.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690285 | | 3 7 | 1 1 | 184 | | -0.690285 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053815 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094452 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053815 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.094452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2690 % Double Excitation Contribution : 4.7310 % ||T1||/||T2|| : 4.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688926 | | 3 7 | 1 1 | 184 | | 0.688926 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.071666 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094034 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.071666 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.094034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043502 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283820 7.723139 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.884438444017405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7411 % Double Excitation Contribution : 4.2589 % ||T1||/||T2|| : 4.7413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.690318 | | 3 7 | 1 1 | 184 | | -0.690318 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053708 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094327 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053708 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.094327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.939845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2583256839 7.0293994353 2 0.2771202909 7.5408267070 3 0.6346890247 17.2707669048 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.909932895354245 @@ 5 2 -195.891138288370911 @@ 5 3 -195.533569554538531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7853 % Double Excitation Contribution (+/-): 0.3866 % / 0.8282 % ||T1||/||T2|| : 9.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.698900 | | 3 7 | 1 1 | 184 | | 0.698900 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033202 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029299 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036425 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.029299 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036425 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2953 % / 1.0285 % ||T1||/||T2|| : 8.6337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.700206 | | 3 7 | 1 1 | 184 | | -0.700206 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.025002 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.040034 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036723 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.040034 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036723 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution (+/-): 0.0327 % / 99.9364 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.012203 | | 3 7 | 1 1 | 184 | | -0.012203 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.687874 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.687874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.003516 Printed all double excitations greater than 0.199969 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= 0.634689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257338 7.002524 2 0.276229 7.516562 3 0.663208 18.046820 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= 0.663208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257421 7.004773 2 0.276303 7.518589 3 0.660871 17.983203 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= 0.660871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257409 7.004460 2 0.276292 7.518280 3 0.661064 17.988477 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= 0.661064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257410 7.004486 2 0.276293 7.518305 3 0.661048 17.988040 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.507210242369950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8374 % Double Excitation Contribution (+/-): 0.3672 % / 0.7954 % ||T1||/||T2|| : 9.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.699084 | | 3 7 | 1 1 | 184 | | 0.699084 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.031860 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028191 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035351 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.028191 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035351 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.031860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7326 % Double Excitation Contribution (+/-): 0.2822 % / 0.9852 % ||T1||/||T2|| : 8.8262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.700408 | | 3 7 | 1 1 | 184 | | -0.700408 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023872 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.038650 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035612 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.038650 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035612 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution (+/-): 0.0360 % / 99.9401 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.010682 | | 3 7 | 1 1 | 184 | | -0.010682 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.686276 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.686276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.003093 Printed all double excitations greater than 0.199976 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= 0.276293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256512 6.980049 2 0.275486 7.496346 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= 0.275486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256509 6.979969 2 0.275483 7.496267 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.892775826819587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8888 % Double Excitation Contribution (+/-): 0.3483 % / 0.7628 % ||T1||/||T2|| : 9.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.699268 | | 3 7 | 1 1 | 184 | | 0.699268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030528 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027093 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034258 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027093 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034258 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7885 % Double Excitation Contribution (+/-): 0.2694 % / 0.9421 % ||T1||/||T2|| : 9.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.700609 | | 3 7 | 1 1 | 184 | | -0.700609 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022767 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.037253 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034481 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.037253 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.034481 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.022767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256480 6.979169 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.911778837083062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8908 % Double Excitation Contribution (+/-): 0.3476 % / 0.7615 % ||T1||/||T2|| : 9.4424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.699276 | | 3 7 | 1 1 | 184 | | 0.699276 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030482 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027054 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034218 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027054 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034218 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021063 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.952732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865639323 7.7978012633 2 0.4252322451 11.5711579986 3 0.6347423644 17.2722183516 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.881694646905856 @@ 6 2 -195.743026334180513 @@ 6 3 -195.533516214850891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.956775 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.048448 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.088909 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.114450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4589 % Double Excitation Contribution : 5.5411 % ||T1||/||T2|| : 4.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.951643 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.060917 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.069912 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.123921 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.099348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7747 % Double Excitation Contribution : 99.2253 % ||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 | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.083649 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.369331 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.338488 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.826879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.017604 Printed all double excitations greater than 0.199224 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= 0.634742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285977 7.781822 2 0.424982 11.564346 3 0.670742 18.251823 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= 0.670742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286035 7.783400 2 0.425013 11.565200 3 0.667238 18.156466 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= 0.667238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286028 7.783219 2 0.425011 11.565137 3 0.667583 18.165852 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= 0.667583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286029 7.783239 2 0.425012 11.565157 3 0.667551 18.164983 Converged root to diff. 0.000032 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.500707734433291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6232 % Double Excitation Contribution : 4.3768 % ||T1||/||T2|| : 4.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957550 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.045043 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.085631 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.111432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution : 5.1644 % ||T1||/||T2|| : 4.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.953188 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.054687 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.060243 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.120496 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.096019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4053 % Double Excitation Contribution : 99.5947 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.058202 | | 1 6 | 3 1 | 114 | | -0.013930 | | 1 6 | 4 1 | 115 | | -0.014872 | | 4 7 | 1 1 | 139 | | 0.013930 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.427212 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.261546 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.822394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.012733 Printed all double excitations greater than 0.199594 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= 0.425012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285689 7.773998 2 0.424806 11.559571 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= 0.424806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285689 7.773988 2 0.424806 11.559560 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.743452548608360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7494 % Double Excitation Contribution : 4.2506 % ||T1||/||T2|| : 4.7462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958042 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.043066 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.083494 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.109405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0497 % Double Excitation Contribution : 4.9503 % ||T1||/||T2|| : 4.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.954064 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.051182 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.055152 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.118204 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.093773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044499 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285529 7.769646 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285529 7.769639 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.882729587833950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8095 % Double Excitation Contribution : 4.1905 % ||T1||/||T2|| : 4.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958304 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.042132 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.082478 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.108433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040942 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.913276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694927573 7.3332709602 2 0.4223016260 11.4914117979 3 0.6283022759 17.0969746298 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.898765821953077 @@ 6 2 -195.745956953221452 @@ 6 3 -195.539956303321446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6961 % Double Excitation Contribution (+/-): 0.3285 % / 0.9753 % ||T1||/||T2|| : 8.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974909 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.036322 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.045215 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.052235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1775 % Double Excitation Contribution (+/-): 0.5199 % / 1.3026 % ||T1||/||T2|| : 7.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.972554 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.029860 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.035670 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057610 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.041538 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.050807 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.038055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4427 % Double Excitation Contribution (+/-): 72.0653 % / 27.4921 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.046744 | | 1 6 | 3 1 | 114 | | -0.030387 | | 4 7 | 1 1 | 139 | | 0.030387 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.414090 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.834956 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.266065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.013307 Printed all double excitations greater than 0.199557 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= 0.628302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268845 7.315645 2 0.421991 11.482971 3 0.657567 17.893302 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= 0.657567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268903 7.317229 2 0.422024 11.483869 3 0.655001 17.823471 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= 0.655001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268893 7.316937 2 0.422012 11.483537 3 0.655228 17.829671 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= 0.655228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268893 7.316963 2 0.422013 11.483567 3 0.655208 17.829121 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.513050402337456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7467 % Double Excitation Contribution (+/-): 0.3158 % / 0.9374 % ||T1||/||T2|| : 8.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975079 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034897 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.043894 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.050811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3141 % Double Excitation Contribution (+/-): 0.4674 % / 1.2186 % ||T1||/||T2|| : 7.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.973057 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.026938 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.031547 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.056157 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.040169 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049298 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.032781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7454 % Double Excitation Contribution (+/-): 4.0235 % / 95.2311 % ||T1||/||T2|| : 0.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | -0.061638 | | 1 6 | 2 1 | 113 | | 0.054517 | | 1 6 | 3 1 | 114 | | 0.017404 | | 4 7 | 1 1 | 139 | | -0.017404 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.218256 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.485676 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.770448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.017267 Printed all double excitations greater than 0.199253 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= 0.422013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268482 7.305761 2 0.421771 11.476980 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= 0.421771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268481 7.305738 2 0.421770 11.476953 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 -195.746488298703980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7821 % Double Excitation Contribution (+/-): 0.3069 % / 0.9110 % ||T1||/||T2|| : 9.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975202 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033890 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042918 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3975 % Double Excitation Contribution (+/-): 0.4374 % / 1.1651 % ||T1||/||T2|| : 7.8360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.973365 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029060 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.055087 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.039147 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.048193 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.029736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025318 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268256 7.299627 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268256 7.299608 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.900002922486351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8013 % Double Excitation Contribution (+/-): 0.3021 % / 0.8966 % ||T1||/||T2|| : 9.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.975291 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033341 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042392 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021897 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.952732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865639323 7.7978012633 2 0.4252322451 11.5711579986 3 0.6347423644 17.2722183514 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.881694646906055 @@ 7 2 -195.743026334180684 @@ 7 3 -195.533516214858196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.956775 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.048448 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.088909 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.114450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4589 % Double Excitation Contribution : 5.5411 % ||T1||/||T2|| : 4.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.951643 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.069912 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.060917 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.099348 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.123921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7747 % Double Excitation Contribution : 99.2253 % ||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 | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.083649 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.338488 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.369331 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.826879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.017604 Printed all double excitations greater than 0.199224 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= 0.634742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285977 7.781822 2 0.424982 11.564346 3 0.670742 18.251823 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= 0.670742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286035 7.783400 2 0.425013 11.565200 3 0.667238 18.156466 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= 0.667238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286028 7.783219 2 0.425011 11.565137 3 0.667583 18.165852 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= 0.667583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286029 7.783239 2 0.425012 11.565157 3 0.667551 18.164983 Converged root to diff. 0.000032 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.500707734433178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6232 % Double Excitation Contribution : 4.3768 % ||T1||/||T2|| : 4.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957550 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.045043 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.085631 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.111432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution : 5.1644 % ||T1||/||T2|| : 4.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.953188 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.060243 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.054687 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.096019 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.120496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4053 % Double Excitation Contribution : 99.5947 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.058202 | | 1 7 | 3 1 | 122 | | 0.013930 | | 1 7 | 4 1 | 123 | | -0.014872 | | 4 6 | 1 1 | 112 | | 0.013930 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.261546 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.427212 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.822394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.012733 Printed all double excitations greater than 0.199594 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= 0.425012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285689 7.773998 2 0.424806 11.559571 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= 0.424806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285689 7.773988 2 0.424806 11.559560 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.743452548608502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7494 % Double Excitation Contribution : 4.2506 % ||T1||/||T2|| : 4.7462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958042 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.043066 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.083494 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.109405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0497 % Double Excitation Contribution : 4.9503 % ||T1||/||T2|| : 4.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.954064 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.055152 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.051182 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.093773 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.118204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044499 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285529 7.769646 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285529 7.769639 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.882729587834092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8095 % Double Excitation Contribution : 4.1905 % ||T1||/||T2|| : 4.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958304 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.042132 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.082478 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.108433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040942 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.913276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694927568 7.3332709471 2 0.4223016265 11.4914118124 3 0.6283022792 17.0969747202 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.898765822433830 @@ 7 2 -195.745956952689710 @@ 7 3 -195.539956300000313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6961 % Double Excitation Contribution (+/-): 0.3285 % / 0.9753 % ||T1||/||T2|| : 8.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974909 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.036322 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.045215 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.052235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1775 % Double Excitation Contribution (+/-): 0.5199 % / 1.3026 % ||T1||/||T2|| : 7.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.972554 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.038055 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.035669 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.029861 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.041538 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.050807 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4427 % Double Excitation Contribution (+/-): 72.0654 % / 27.4919 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.046744 | | 1 7 | 3 1 | 122 | | 0.030381 | | 4 6 | 1 1 | 112 | | 0.030394 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.834957 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.414223 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.265930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.013307 Printed all double excitations greater than 0.199557 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= 0.628302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268845 7.315645 2 0.421991 11.482971 3 0.657567 17.893303 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= 0.657567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268903 7.317230 2 0.422024 11.483868 3 0.655001 17.823472 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= 0.655001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268893 7.316938 2 0.422012 11.483538 3 0.655228 17.829671 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= 0.655228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268893 7.316964 2 0.422013 11.483567 3 0.655208 17.829121 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.513050412346047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7467 % Double Excitation Contribution (+/-): 0.3158 % / 0.9374 % ||T1||/||T2|| : 8.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975079 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034897 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.043894 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.050811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3141 % Double Excitation Contribution (+/-): 0.4674 % / 1.2186 % ||T1||/||T2|| : 7.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.973057 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.032781 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.031547 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.026938 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.040170 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049298 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7454 % Double Excitation Contribution (+/-): 4.0255 % / 95.2291 % ||T1||/||T2|| : 0.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | -0.061637 | | 1 7 | 2 1 | 121 | | 0.054519 | | 1 7 | 3 1 | 122 | | -0.017405 | | 4 6 | 1 1 | 112 | | -0.017400 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.485610 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.218220 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.770492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.017267 Printed all double excitations greater than 0.199253 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= 0.422013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268482 7.305761 2 0.421771 11.476980 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= 0.421771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268481 7.305738 2 0.421770 11.476953 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 -195.746488299154862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7821 % Double Excitation Contribution (+/-): 0.3069 % / 0.9110 % ||T1||/||T2|| : 9.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975202 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033890 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042918 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3975 % Double Excitation Contribution (+/-): 0.4374 % / 1.1651 % ||T1||/||T2|| : 7.8360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.973365 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.029736 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029060 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.039147 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.048193 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.055087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025318 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268256 7.299627 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268256 7.299608 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.900002922276542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8013 % Double Excitation Contribution (+/-): 0.3021 % / 0.8966 % ||T1||/||T2|| : 9.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.975291 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033341 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042392 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021897 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.953087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2851998885 7.7606837427 2 0.2910310669 7.9193581782 3 0.6095757199 16.5873991196 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.883058690730536 @@ 8 2 -195.877227512341648 @@ 8 3 -195.558682859321465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3727 % Double Excitation Contribution : 4.6273 % ||T1||/||T2|| : 4.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688986 | | 3 6 | 1 1 | 71 | | 0.688986 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.084508 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.073433 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.073433 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.084508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5978 % Double Excitation Contribution : 4.4022 % ||T1||/||T2|| : 4.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689717 | | 3 6 | 1 1 | 71 | | -0.689717 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.085229 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.070439 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070439 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.085229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1321 % Double Excitation Contribution : 99.8679 % ||T1||/||T2|| : 0.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.025425 | | 3 6 | 1 1 | 71 | | -0.025425 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.691464 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.691464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.007269 Printed all double excitations greater than 0.199868 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= 0.609576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284373 7.738174 2 0.290171 7.895946 3 0.648295 17.640994 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= 0.648295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284453 7.740361 2 0.290254 7.898207 3 0.644548 17.539041 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= 0.644548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284444 7.740109 2 0.290244 7.897932 3 0.644916 17.549055 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= 0.644916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284445 7.740135 2 0.290245 7.897959 3 0.644880 17.548074 Converged root to diff. 0.000036 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.523378699545873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5733 % Double Excitation Contribution : 4.4267 % ||T1||/||T2|| : 4.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689711 | | 3 6 | 1 1 | 71 | | 0.689711 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.081804 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.070780 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070780 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.081804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195523 Printed all double excitations greater than 0.042079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7912 % Double Excitation Contribution : 4.2088 % ||T1||/||T2|| : 4.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690416 | | 3 6 | 1 1 | 71 | | -0.690416 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.082510 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.067746 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.067746 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.082510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0966 % Double Excitation Contribution : 99.9034 % ||T1||/||T2|| : 0.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.021684 | | 3 6 | 1 1 | 71 | | -0.021684 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.689534 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.689534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.006218 Printed all double excitations greater than 0.199903 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= 0.290245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283831 7.723434 2 0.289604 7.880535 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= 0.289604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283830 7.723400 2 0.289603 7.880499 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.878655552874250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7387 % Double Excitation Contribution : 4.2613 % ||T1||/||T2|| : 4.7399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690309 | | 3 6 | 1 1 | 71 | | 0.690309 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.079533 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068560 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.068560 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9535 % Double Excitation Contribution : 4.0465 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.691002 | | 3 6 | 1 1 | 71 | | -0.691002 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.080178 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.065469 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.065469 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.080178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040232 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283822 7.723187 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.884436659602869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7410 % Double Excitation Contribution : 4.2590 % ||T1||/||T2|| : 4.7413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690317 | | 3 6 | 1 1 | 71 | | 0.690317 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.079505 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068534 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.068534 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041275 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.900369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769873484 7.5372091584 2 0.2926366845 7.9630492558 3 0.6018977014 16.3784696091 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.891271230839976 @@ 8 2 -195.875621894734707 @@ 8 3 -195.566360877789151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6854 % Double Excitation Contribution (+/-): 0.2931 % / 1.0215 % ||T1||/||T2|| : 8.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700239 | | 3 6 | 1 1 | 71 | | 0.700239 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024818 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040104 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024818 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036251 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036251 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5643 % Double Excitation Contribution (+/-): 0.3240 % / 1.1116 % ||T1||/||T2|| : 8.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700404 | | 3 6 | 1 1 | 71 | | -0.700404 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024717 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.040103 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.024717 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.037652 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.037652 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1724 % Double Excitation Contribution (+/-): 98.3292 % / 1.4984 % ||T1||/||T2|| : 0.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.029160 | | 3 6 | 1 1 | 71 | | -0.029160 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.968936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.008304 Printed all double excitations greater than 0.199828 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= 0.601898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276150 7.514415 2 0.291931 7.943850 3 0.632588 17.213590 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= 0.632588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276227 7.516511 2 0.291994 7.945572 3 0.629814 17.138117 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= 0.629814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276214 7.516153 2 0.291982 7.945221 3 0.630068 17.145022 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= 0.630068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276215 7.516185 2 0.291983 7.945253 3 0.630045 17.144391 Converged root to diff. 0.000023 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.538213783357662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7378 % Double Excitation Contribution (+/-): 0.2810 % / 0.9812 % ||T1||/||T2|| : 8.8447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700427 | | 3 6 | 1 1 | 71 | | 0.700427 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023768 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.038957 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023768 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.035070 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.035070 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.038957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6255 % Double Excitation Contribution (+/-): 0.3091 % / 1.0653 % ||T1||/||T2|| : 8.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700622 | | 3 6 | 1 1 | 71 | | -0.700622 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023674 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.038918 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023674 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.036496 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036496 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.038918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1332 % Double Excitation Contribution (+/-): 98.2619 % / 1.6049 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.025612 | | 3 6 | 1 1 | 71 | | -0.025612 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.966433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.007300 Printed all double excitations greater than 0.199867 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= 0.291983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275514 7.497106 2 0.291393 7.929195 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= 0.291393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275511 7.497047 2 0.291390 7.929137 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.876868137438265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7866 % Double Excitation Contribution (+/-): 0.2699 % / 0.9435 % ||T1||/||T2|| : 9.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700602 | | 3 6 | 1 1 | 71 | | 0.700602 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022804 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037865 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022804 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.033957 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.033957 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6817 % Double Excitation Contribution (+/-): 0.2958 % / 1.0225 % ||T1||/||T2|| : 8.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700823 | | 3 6 | 1 1 | 71 | | -0.700823 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.037789 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035382 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.035382 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022963 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275490 7.496459 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.892768783986071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7884 % Double Excitation Contribution (+/-): 0.2694 % / 0.9421 % ||T1||/||T2|| : 9.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700609 | | 3 6 | 1 1 | 71 | | 0.700609 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022771 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037827 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022771 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.033919 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.033919 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.5373604893 Total MP2 energy: -196.1565209949 Total CC2 energy: -196.1585634769 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5899363 | 16.05298 | 129476.048 | 97.80 | | ^1Ag | 2 | 0.6988276 | 19.01607 | 153374.927 | 96.33 | | ^1Ag | 3 | 1.1904433 | 32.39361 | 261272.092 | 81.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5488630 | 14.93532 | 120461.501 | 99.32 | | ^3Ag | 2 | 0.5705316 | 15.52495 | 125217.214 | 99.20 | | ^3Ag | 3 | 1.1294672 | 30.73436 | 247889.386 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2750811 | 7.48534 | 60373.326 | 95.98 | | ^1B3u | 2 | 0.9231174 | 25.11930 | 202600.845 | 95.93 | | ^1B3u | 3 | 1.1914662 | 32.42145 | 261496.608 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2629214 | 7.15445 | 57704.567 | 98.72 | | ^3B3u | 2 | 0.9014258 | 24.52904 | 197840.089 | 98.79 | | ^3B3u | 3 | 1.1806573 | 32.12732 | 259124.321 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2750808 | 7.48533 | 60373.259 | 95.98 | | ^1B2u | 2 | 0.9231176 | 25.11931 | 202600.900 | 95.93 | | ^1B2u | 3 | 1.1914670 | 32.42147 | 261496.780 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2629211 | 7.15445 | 57704.522 | 98.72 | | ^3B2u | 2 | 0.9014261 | 24.52905 | 197840.164 | 98.79 | | ^3B2u | 3 | 1.1806559 | 32.12728 | 259124.009 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5873980 | 15.98391 | 128918.967 | 97.33 | | ^1B1g | 2 | 0.5899359 | 16.05297 | 129475.954 | 96.94 | | ^1B1g | 3 | 1.2223604 | 33.26212 | 268277.103 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5705324 | 15.52498 | 125217.385 | 99.20 | | ^3B1g | 2 | 0.5868027 | 15.96771 | 128788.299 | 99.08 | | ^3B1g | 3 | 1.2223587 | 33.26207 | 268276.725 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2791113 | 7.59500 | 61257.841 | 96.83 | | ^1B1u | 2 | 0.2999694 | 8.16258 | 65835.665 | 96.42 | | ^1B1u | 3 | 1.1664834 | 31.74163 | 256013.517 | 93.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2514031 | 6.84103 | 55176.599 | 99.09 | | ^3B1u | 2 | 0.2700640 | 7.34882 | 59272.206 | 99.01 | | ^3B1u | 3 | 1.1263608 | 30.64984 | 247207.625 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2816999 | 7.66544 | 61825.979 | 96.87 | | ^1B2g | 2 | 0.4189764 | 11.40093 | 91954.701 | 96.44 | | ^1B2g | 3 | 0.9637805 | 26.22580 | 211525.358 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2642609 | 7.19090 | 57998.555 | 99.04 | | ^3B2g | 2 | 0.4157313 | 11.31263 | 91242.483 | 98.81 | | ^3B2g | 3 | 0.9436490 | 25.67800 | 207107.024 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2816999 | 7.66544 | 61825.974 | 96.87 | | ^1B3g | 2 | 0.4189764 | 11.40093 | 91954.685 | 96.44 | | ^1B3g | 3 | 0.9637802 | 26.22579 | 211525.305 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2642608 | 7.19090 | 57998.539 | 99.04 | | ^3B3g | 2 | 0.4157318 | 11.31264 | 91242.593 | 98.81 | | ^3B3g | 3 | 0.9436505 | 25.67804 | 207107.346 | 99.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2791112 | 7.59500 | 61257.825 | 96.83 | | ^1Au | 2 | 0.2845608 | 7.74329 | 62453.884 | 96.97 | | ^1Au | 3 | 1.2891623 | 35.07989 | 282938.420 | 0.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2700640 | 7.34882 | 59272.199 | 99.01 | | ^3Au | 2 | 0.2859363 | 7.78072 | 62755.762 | 98.93 | | ^3Au | 3 | 1.2891152 | 35.07861 | 282928.091 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.5686271884 2 ^1Ag -195.4597358853 3 ^1Ag -194.9681202240 1 ^3Ag -195.6097004864 2 ^3Ag -195.5880318644 3 ^3Ag -195.0290963204 1 ^1B3u -195.8834823631 2 ^1B3u -195.2354460939 3 ^1B3u -194.9670972511 1 ^3B3u -195.8956421197 2 ^3B3u -195.2571376955 3 ^3B3u -194.9779061873 1 ^1B2u -195.8834826679 2 ^1B2u -195.2354458473 3 ^1B2u -194.9670964666 1 ^3B2u -195.8956423276 2 ^3B2u -195.2571373570 3 ^3B2u -194.9779076086 1 ^1B1g -195.5711654352 2 ^1B1g -195.5686276191 3 ^1B1g -194.9362030427 1 ^3B1g -195.5880310875 2 ^3B1g -195.5717608048 3 ^3B1g -194.9362047646 1 ^1B1u -195.8794522148 2 ^1B1u -195.8585941119 3 ^1B1u -194.9920800531 1 ^3B1u -195.9071603914 2 ^3B1u -195.8884994340 3 ^3B1u -195.0322026481 1 ^1B2g -195.8768635884 2 ^1B2g -195.7395870270 3 ^1B2g -195.1947830222 1 ^3B2g -195.8943026156 2 ^3B2g -195.7428321322 3 ^3B2g -195.2149144329 1 ^1B3g -195.8768636088 2 ^1B3g -195.7395870996 3 ^1B3g -195.1947832632 1 ^3B3g -195.8943026847 2 ^3B3g -195.7428316283 3 ^3B3g -195.2149129661 1 ^1Au -195.8794522879 2 ^1Au -195.8740026408 3 ^1Au -194.8694011682 1 ^3Au -195.8884994625 2 ^3Au -195.8726271848 3 ^3Au -194.8694482288 Total SCF energy: -195.5373604893 Total RSTAR energy: -196.1585634769 Total CCSD energy: -196.1554975301 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5892940 | 16.03551 | 129335.081 | 97.56 | | ^1Ag | 2 | 0.7140105 | 19.42921 | 156707.183 | 96.80 | | ^1Ag | 3 | 0.8538540 | 23.23455 | 187399.297 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5477628 | 14.90538 | 120220.027 | 99.35 | | ^3Ag | 2 | 0.5700437 | 15.51168 | 125110.135 | 99.20 | | ^3Ag | 3 | 0.9160626 | 24.92733 | 201052.490 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2852755 | 7.76274 | 62610.745 | 96.44 | | ^1B3u | 2 | 0.8801836 | 23.95101 | 193177.971 | 0.03 | | ^1B3u | 3 | 0.9247389 | 25.16343 | 202956.737 | 88.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2717555 | 7.39484 | 59643.449 | 98.95 | | ^3B3u | 2 | 0.8408989 | 22.88202 | 184555.965 | 0.08 | | ^3B3u | 3 | 0.8780619 | 23.89328 | 192712.315 | 11.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2852755 | 7.76274 | 62610.745 | 96.44 | | ^1B2u | 2 | 0.8801836 | 23.95101 | 193177.971 | 0.03 | | ^1B2u | 3 | 0.9247389 | 25.16343 | 202956.737 | 88.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2717555 | 7.39484 | 59643.449 | 98.95 | | ^3B2u | 2 | 0.8408989 | 22.88202 | 184555.965 | 0.08 | | ^3B2u | 3 | 0.8780619 | 23.89328 | 192712.315 | 11.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5872012 | 15.97856 | 128875.768 | 97.04 | | ^1B1g | 2 | 0.5892941 | 16.03551 | 129335.105 | 96.52 | | ^1B1g | 3 | 0.8538543 | 23.23456 | 187399.360 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5700437 | 15.51168 | 125110.136 | 99.20 | | ^3B1g | 2 | 0.5862114 | 15.95162 | 128658.524 | 99.05 | | ^3B1g | 3 | 0.8150642 | 22.17903 | 178885.915 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2830779 | 7.70294 | 62128.425 | 96.84 | | ^1B1u | 2 | 0.3056833 | 8.31806 | 67089.718 | 96.58 | | ^1B1u | 3 | 0.9771485 | 26.58956 | 214459.296 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2540454 | 6.91293 | 55756.530 | 99.18 | | ^3B1u | 2 | 0.2737303 | 7.44858 | 60076.846 | 99.11 | | ^3B1u | 3 | 0.9398450 | 25.57448 | 206272.130 | 1.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2857262 | 7.77501 | 62709.655 | 96.90 | | ^1B2g | 2 | 0.4254212 | 11.57630 | 93369.169 | 96.63 | | ^1B2g | 3 | 0.9527321 | 25.92516 | 209100.533 | 46.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2673528 | 7.27504 | 58677.162 | 99.12 | | ^3B2g | 2 | 0.4216343 | 11.47325 | 92538.023 | 98.96 | | ^3B2g | 3 | 0.9132761 | 24.85151 | 200440.933 | 2.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2857262 | 7.77501 | 62709.655 | 96.90 | | ^1B3g | 2 | 0.4254212 | 11.57630 | 93369.169 | 96.63 | | ^1B3g | 3 | 0.9527321 | 25.92516 | 209100.533 | 46.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2673528 | 7.27504 | 58677.162 | 99.12 | | ^3B3g | 2 | 0.4216343 | 11.47325 | 92538.034 | 98.96 | | ^3B3g | 3 | 0.9132761 | 24.85151 | 200440.932 | 2.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2830779 | 7.70294 | 62128.410 | 96.84 | | ^1Au | 2 | 0.2886214 | 7.85379 | 63345.079 | 97.01 | | ^1Au | 3 | 0.9530873 | 25.93482 | 209178.481 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2737303 | 7.44858 | 60076.846 | 99.11 | | ^3Au | 2 | 0.2903301 | 7.90028 | 63720.095 | 99.04 | | ^3Au | 3 | 0.9003686 | 24.50027 | 197608.054 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.5662035367 2 ^1Ag -195.4414870611 3 ^1Ag -195.3016435004 1 ^3Ag -195.6077347776 2 ^3Ag -195.5854538071 3 ^3Ag -195.2394349756 1 ^1B3u -195.8702219813 2 ^1B3u -195.2753139207 3 ^1B3u -195.2307585850 1 ^3B3u -195.8837419803 2 ^3B3u -195.3145986715 3 ^3B3u -195.2774356078 1 ^1B2u -195.8702219814 2 ^1B2u -195.2753139205 3 ^1B2u -195.2307585846 1 ^3B2u -195.8837419806 2 ^3B2u -195.3145986710 3 ^3B2u -195.2774356081 1 ^1B1g -195.5682963204 2 ^1B1g -195.5662034283 3 ^1B1g -195.3016432098 1 ^3B1g -195.5854538000 2 ^3B1g -195.5692861581 3 ^3B1g -195.3404333210 1 ^1B1u -195.8724195947 2 ^1B1u -195.8498142793 3 ^1B1u -195.1783490712 1 ^3B1u -195.9014520869 2 ^3B1u -195.8817672772 3 ^3B1u -195.2156525443 1 ^1B2g -195.8697713154 2 ^1B2g -195.7300762904 3 ^1B2g -195.2027653917 1 ^3B2g -195.8881447054 2 ^3B2g -195.7338632704 3 ^3B2g -195.2422214326 1 ^1B3g -195.8697713154 2 ^1B3g -195.7300762904 3 ^1B3g -195.2027653916 1 ^3B3g -195.8881447074 2 ^3B3g -195.7338632201 3 ^3B3g -195.2422214354 1 ^1Au -195.8724196617 2 ^1Au -195.8668761113 3 ^1Au -195.2024102325 1 ^3Au -195.8817672772 2 ^3Au -195.8651674110 3 ^3Au -195.2551289771 Total SCF energy: -195.5373604893 Total RSTAR energy: -196.1554975301 Total CC3 energy: -196.1682585792 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5874479 | 15.98527 | 128929.920 | 95.50 | | ^1Ag | 2 | 0.6254934 | 17.02054 | 137279.922 | 3.76 | | ^1Ag | 3 | 0.6453599 | 17.56114 | 141640.122 | 0.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5496570 | 14.95693 | 120635.760 | 98.94 | | ^3Ag | 2 | 0.5703658 | 15.52044 | 125180.814 | 98.63 | | ^3Ag | 3 | 0.6567207 | 17.87028 | 144133.523 | 4.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2850812 | 7.75745 | 62568.090 | 94.90 | | ^1B3u | 2 | 0.6258931 | 17.03142 | 137367.652 | 0.06 | | ^1B3u | 3 | 0.7471717 | 20.33157 | 163985.222 | 1.20 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2727598 | 7.42217 | 59863.855 | 98.47 | | ^3B3u | 2 | 0.6058760 | 16.48673 | 132974.421 | 0.06 | | ^3B3u | 3 | 0.6410795 | 17.44466 | 140700.695 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2850812 | 7.75745 | 62568.090 | 94.90 | | ^1B2u | 2 | 0.6258931 | 17.03142 | 137367.652 | 0.06 | | ^1B2u | 3 | 0.7471717 | 20.33157 | 163985.222 | 1.20 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2727598 | 7.42217 | 59863.855 | 98.47 | | ^3B2u | 2 | 0.6058760 | 16.48673 | 132974.421 | 0.06 | | ^3B2u | 3 | 0.6410795 | 17.44466 | 140700.695 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5868086 | 15.96787 | 128789.606 | 95.11 | | ^1B1g | 2 | 0.5874484 | 15.98528 | 128930.013 | 92.95 | | ^1B1g | 3 | 0.6254989 | 17.02069 | 137281.148 | 2.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5703689 | 15.52053 | 125181.492 | 98.63 | | ^3B1g | 2 | 0.5782500 | 15.73498 | 126911.215 | 60.62 | | ^3B1g | 3 | 0.5882047 | 16.00586 | 129096.004 | 90.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2838201 | 7.72314 | 62291.319 | 95.74 | | ^1B1u | 2 | 0.3055945 | 8.31565 | 67070.233 | 95.27 | | ^1B1u | 3 | 0.6947859 | 18.90609 | 152487.880 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2564797 | 6.97917 | 56290.796 | 98.89 | | ^3B1u | 2 | 0.2754828 | 7.49627 | 60461.475 | 98.79 | | ^3B1u | 3 | 0.6610483 | 17.98804 | 145083.339 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2855290 | 7.76964 | 62666.370 | 95.81 | | ^1B2g | 2 | 0.4248060 | 11.55956 | 93234.146 | 95.05 | | ^1B2g | 3 | 0.6675508 | 18.16498 | 146510.474 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2682557 | 7.29961 | 58875.311 | 98.80 | | ^3B2g | 2 | 0.4217703 | 11.47695 | 92567.876 | 98.40 | | ^3B2g | 3 | 0.6552082 | 17.82912 | 143801.572 | 0.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2855290 | 7.76964 | 62666.370 | 95.81 | | ^1B3g | 2 | 0.4248060 | 11.55956 | 93234.146 | 95.05 | | ^1B3g | 3 | 0.6675508 | 18.16498 | 146510.474 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2682557 | 7.29961 | 58875.311 | 98.80 | | ^3B3g | 2 | 0.4217703 | 11.47695 | 92567.876 | 98.40 | | ^3B3g | 3 | 0.6552082 | 17.82912 | 143801.570 | 0.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2838219 | 7.72319 | 62291.711 | 95.74 | | ^1Au | 2 | 0.2896030 | 7.88050 | 63560.517 | 95.95 | | ^1Au | 3 | 0.6448799 | 17.54807 | 141534.773 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2754898 | 7.49646 | 60463.021 | 98.79 | | ^3Au | 2 | 0.2913904 | 7.92914 | 63952.809 | 98.68 | | ^3Au | 3 | 0.6300448 | 17.14439 | 138278.848 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.5808106364 2 ^1Ag -195.5427652274 3 ^1Ag -195.5228986902 1 ^3Ag -195.6186016081 2 ^3Ag -195.5978928172 3 ^3Ag -195.5115379233 1 ^1B3u -195.8831773806 2 ^1B3u -195.5423654961 3 ^1B3u -195.4210869238 1 ^3B3u -195.8954987830 2 ^3B3u -195.5623825311 3 ^3B3u -195.5271790369 1 ^1B2u -195.8831773806 2 ^1B2u -195.5423654961 3 ^1B2u -195.4210869238 1 ^3B2u -195.8954987830 2 ^3B2u -195.5623825311 3 ^3B2u -195.5271790369 1 ^1B1g -195.5814499531 2 ^1B1g -195.5808102125 3 ^1B1g -195.5427596400 1 ^3B1g -195.5978897279 2 ^3B1g -195.5900085312 3 ^3B1g -195.5800539010 1 ^1B1u -195.8844384440 2 ^1B1u -195.8626641080 3 ^1B1u -195.4734726680 1 ^3B1u -195.9117788371 2 ^3B1u -195.8927758268 3 ^3B1u -195.5072102424 1 ^1B2g -195.8827295878 2 ^1B2g -195.7434525486 3 ^1B2g -195.5007077344 1 ^3B2g -195.9000029225 2 ^3B2g -195.7464882987 3 ^3B2g -195.5130504023 1 ^1B3g -195.8827295878 2 ^1B3g -195.7434525486 3 ^1B3g -195.5007077344 1 ^3B3g -195.9000029223 2 ^3B3g -195.7464882992 3 ^3B3g -195.5130504123 1 ^1Au -195.8844366596 2 ^1Au -195.8786555529 3 ^1Au -195.5233786995 1 ^3Au -195.8927687840 2 ^3Au -195.8768681374 3 ^3Au -195.5382137834 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 240022.152 60178.765 Date and time (Linux) : Thu Jan 23 12:43:02 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 66 hours 40 minutes 25 seconds Total wall time used in DALTON: 16 hours 43 minutes 0 seconds Date and time (Linux) : Thu Jan 23 12:43:02 2020 Host name : nazare066.cluster