************************************************************************ *************** 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 20:00:04 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.55000000 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 0.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 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: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.218657 0.000000 1.000000 0.000000 IC 3.218657 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 157015.48 MHz ( 5.237473 cm-1) @ Nuclear repulsion energy : 73.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.697100 -2.324710 -0.502269 Huckel EHT eigenvalues for symmetry : 2 -1.035475 Huckel EHT eigenvalues for symmetry : 3 -1.035475 Huckel EHT eigenvalues for symmetry : 5 -26.497319 -1.208242 -0.140761 Huckel EHT eigenvalues for symmetry : 6 -0.424525 Huckel EHT eigenvalues for symmetry : 7 -0.424525 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:00:04 2020 Host name : nazare034.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -191.997846957 9.80D+00 -1.92D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.910884 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -193.941475688 2.66D+00 -1.94D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.895822 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -194.149963574 1.11D+00 -2.08D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.924961 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -194.182724038 1.46D-01 -3.28D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915674 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -194.184522715 3.93D-02 -1.80D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916541 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -194.184607068 4.21D-03 -8.44D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916288 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -194.184608138 8.43D-04 -1.07D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916312 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -194.184608159 3.90D-05 -2.04D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916305 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -194.184608159 3.23D-06 -5.49D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916305 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -194.184608159 3.48D-07 -3.41D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -194.184608158813 3.48D-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 -26.70609864 -3.22659555 -1.30499686 0.44328366 0.57872493 1.24018469 1.64316194 1.94838952 2.67694267 4.06141558 4.18861340 4.97946767 5.21237535 5.77996986 8.24261151 10.80836435 10.88727031 12.55768558 12.79044338 14.82596668 15.30354294 15.48645009 15.62949532 2 B3u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941 4.58656056 4.81328634 6.49645522 11.45613782 12.42245247 13.54766965 14.32040009 14.58576489 20.05922661 31.60466532 35.16693471 3 B2u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941 4.58656056 4.81328634 6.49645522 11.45613782 12.42245247 13.54766965 14.32040009 14.58576489 20.05922661 31.60466532 35.16693471 4 B1g 1.24018469 4.18861340 5.21237535 10.88727031 12.79044338 14.82596668 15.48645009 30.57508887 5 B1u -26.61507016 -1.25383107 0.38286887 1.06097513 1.54192088 1.93196554 2.42699292 3.24163625 4.34872657 4.80031223 5.71435079 6.10571908 7.11417740 7.18490377 10.46737583 12.21621589 12.70527214 12.90922914 13.11580532 15.32649893 17.91576644 21.68053373 6 B2g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052 5.10895415 5.88313740 9.28808355 13.67394116 14.09033591 14.73962238 16.57036386 17.42745613 25.71919300 32.24060085 40.45746733 7 B3g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052 5.10895415 5.88313740 9.28808355 13.67394116 14.09033591 14.73962238 16.57036386 17.42745613 25.71919300 32.24060085 40.45746733 8 Au 1.93196554 4.80031223 7.11417740 12.70527214 12.90922914 15.32649893 22.11582517 31.46663846 E(LUMO) : 0.38286887 au (symmetry 5) - E(HOMO) : -0.16535870 au (symmetry 7) ------------------------------------------ gap : 0.54822757 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.645 0.333 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -194.184608158813 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.820971795176 @ Final gradient norm: 0.000000347693 Date and time (Linux) : Wed Jan 22 20:00:05 2020 Host name : nazare034.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 0.7070 -0.0202 0.0005 0.0779 0.0274 -0.0000 0.0829 2 F :s 0.0170 0.7874 0.2260 0.0813 -0.0035 -0.0000 0.5676 3 F :s 0.0024 -0.0243 0.0054 -0.7069 -0.8114 -0.0000 -2.1930 4 F :s -0.0037 -0.2419 0.1468 0.1758 -0.2190 -0.0000 -0.1820 5 F :s -0.0049 -0.1932 0.1359 2.7011 0.9261 0.0000 1.8170 6 F :pz -0.0346 -0.6430 0.7889 -0.2279 0.0950 0.0000 -0.2385 7 F :pz 0.0119 0.0291 -0.0253 0.1894 -0.0824 0.0000 -0.1134 8 F :pz 0.0189 0.2661 -0.1583 -0.8210 0.1076 -0.0000 -0.1013 9 F :pz 0.0084 0.1496 -0.1387 0.5533 -2.2532 -0.0000 -2.0848 10 F :dxx -0.0013 -0.0037 0.0054 -0.0287 -0.0142 0.0103 -0.0482 11 F :dyy -0.0013 -0.0037 0.0054 -0.0287 -0.0142 -0.0103 -0.0482 12 F :dzz 0.0026 0.0148 -0.0140 -0.0273 -0.0043 0.0000 0.0183 13 F :dxx -0.0002 -0.0098 0.0085 -0.0538 -0.0361 0.0178 -0.1250 14 F :dyy -0.0002 -0.0098 0.0085 -0.0538 -0.0361 -0.0178 -0.1250 15 F :dzz -0.0086 0.0081 -0.0000 -0.0518 -0.0850 0.0000 -0.1695 16 F :dxx -0.0002 -0.0030 0.0016 -0.4751 -0.3575 0.2759 -0.9551 17 F :dyy -0.0002 -0.0030 0.0016 -0.4751 -0.3575 -0.2759 -0.9551 18 F :dzz -0.0007 0.0028 -0.0213 -0.5966 0.1323 0.0000 0.7705 22 F :fxxz -0.0004 -0.0059 0.0000 0.0959 -0.0394 -0.0032 -0.0385 23 F :fyyz -0.0004 -0.0059 0.0000 0.0959 -0.0394 0.0032 -0.0385 24 F :fzzz -0.0001 -0.0098 0.0039 0.1110 -0.1227 0.0000 -0.2934 25 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 -0.0043 -0.0218 26 F :g500 -0.0003 0.0006 0.0000 -0.0179 -0.0165 -0.0000 -0.0435 27 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 -0.0009 -0.0128 28 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 0.0043 -0.0218 29 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 0.0009 -0.0128 30 F :g500 0.0007 0.0017 -0.0024 -0.0103 0.0063 0.0000 0.0200 Orbital 8 9 10 11 12 13 1 F :s 0.1980 -0.0100 0.1296 0.0000 0.3420 0.0000 2 F :s 1.1307 0.0006 0.2104 0.0000 0.7251 0.0000 3 F :s -1.4839 1.4362 -5.0121 0.0000 -3.7450 -0.0000 4 F :s 3.3787 8.2244 6.4546 0.0000 8.0352 0.0000 5 F :s 2.7627 -0.8361 1.5549 -0.0000 2.3356 0.0000 6 F :pz 0.4244 -0.2282 0.3118 -0.0000 -0.3904 0.0000 7 F :pz 0.1653 -4.2106 -2.0250 -0.0000 0.2518 -0.0000 8 F :pz -0.3693 20.1271 7.2785 0.0000 -1.2219 0.0000 9 F :pz 0.5382 0.9973 -1.4387 0.0000 0.4328 0.0000 10 F :dxx -0.0597 0.0036 -0.0754 0.0402 -0.1414 -0.0512 11 F :dyy -0.0597 0.0036 -0.0754 -0.0402 -0.1414 0.0512 12 F :dzz -0.0795 0.0029 -0.0243 -0.0000 -0.1524 0.0000 13 F :dxx -0.1262 -0.0239 -0.2831 0.0709 -0.3398 -0.0235 14 F :dyy -0.1262 -0.0239 -0.2831 -0.0709 -0.3398 0.0235 15 F :dzz -0.1205 -0.1827 -0.6237 -0.0000 -0.3504 -0.0000 16 F :dxx -0.8670 0.7659 -0.9854 -0.2018 -1.0825 0.1017 17 F :dyy -0.8670 0.7659 -0.9854 0.2018 -1.0825 -0.1017 18 F :dzz -1.8588 -4.4565 -0.4785 -0.0000 -1.7786 -0.0000 19 F :fxxz 0.0076 -0.0432 -0.0490 0.0072 0.0281 0.0334 20 F :fyyz 0.0076 -0.0432 -0.0490 -0.0072 0.0281 -0.0334 21 F :fzzz 0.0150 0.0047 -0.0216 -0.0000 0.0414 0.0000 22 F :fxxz 0.1177 -1.6652 -0.8599 -0.1706 0.2836 -0.3438 23 F :fyyz 0.1177 -1.6652 -0.8599 0.1706 0.2836 0.3438 24 F :fzzz 0.2361 -1.1432 -1.2559 -0.0000 0.5366 -0.0000 25 F :g500 -0.0202 0.0031 -0.0485 0.0245 -0.0475 -0.0358 26 F :g500 -0.0405 0.0063 -0.0970 0.0000 -0.0949 -0.0000 27 F :g500 -0.0466 0.0077 -0.0249 0.0204 -0.1028 -0.0271 28 F :g500 -0.0202 0.0031 -0.0485 -0.0245 -0.0475 0.0358 29 F :g500 -0.0466 0.0077 -0.0249 -0.0204 -0.1028 0.0271 30 F :g500 -0.0357 -0.0461 0.0233 0.0000 -0.0733 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546 2 F :px -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549 3 F :px -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890 4 F :px -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960 5 F :dxz -0.0206 0.0101 0.0259 0.0245 0.0000 0.0629 -0.0049 6 F :dxz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382 7 F :dxz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695 8 F :fxxx -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562 9 F :fxyy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562 10 F :fxzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717 11 F :fxxx 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508 12 F :fxyy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508 13 F :fxzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042 14 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133 15 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133 16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619 Orbital 8 9 10 11 1 F :px 0.1992 -0.0000 -1.7262 1.5514 2 F :px 1.5476 0.0000 1.8276 -1.8942 3 F :px -0.2367 0.0000 3.2237 -1.0279 4 F :px -0.0954 0.0000 0.2197 -0.3348 5 F :dxz 0.1858 0.0000 0.2098 -0.3017 6 F :dxz -0.8092 -0.0000 -0.3342 3.8654 7 F :dxz 1.0501 0.0000 0.7477 -0.6385 8 F :fxxx -0.0191 0.0312 -0.0316 0.0449 9 F :fxyy -0.0191 -0.0935 -0.0316 0.0449 10 F :fxzz 0.0123 -0.0000 -0.0376 -0.2144 11 F :fxxx 0.2685 -0.0351 -0.2590 -0.0915 12 F :fxyy 0.2685 0.1052 -0.2590 -0.0915 13 F :fxzz -1.1728 -0.0000 -1.0470 0.8910 14 F :g500 0.0853 -0.1165 -0.1493 -0.3824 15 F :g500 0.0853 0.3496 -0.1493 -0.3824 16 F :g500 0.2064 0.0000 0.3178 -0.6854 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546 2 F :py -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549 3 F :py -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890 4 F :py -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960 5 F :dyz -0.0206 0.0101 0.0259 0.0245 -0.0000 0.0629 -0.0049 6 F :dyz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382 7 F :dyz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695 8 F :fxxy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562 9 F :fyyy -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562 10 F :fyzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717 11 F :fxxy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508 12 F :fyyy 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508 13 F :fyzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042 14 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133 15 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133 16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619 Orbital 8 9 10 11 1 F :py 0.1992 -0.0000 -1.7262 1.5514 2 F :py 1.5476 0.0000 1.8276 -1.8942 3 F :py -0.2367 0.0000 3.2237 -1.0279 4 F :py -0.0954 0.0000 0.2197 -0.3348 5 F :dyz 0.1858 0.0000 0.2098 -0.3017 6 F :dyz -0.8092 -0.0000 -0.3342 3.8654 7 F :dyz 1.0501 0.0000 0.7477 -0.6385 8 F :fxxy -0.0191 -0.0935 -0.0316 0.0449 9 F :fyyy -0.0191 0.0312 -0.0316 0.0449 10 F :fyzz 0.0123 -0.0000 -0.0376 -0.2144 11 F :fxxy 0.2685 0.1052 -0.2590 -0.0915 12 F :fyyy 0.2685 -0.0351 -0.2590 -0.0915 13 F :fyzz -1.1728 -0.0000 -1.0470 0.8910 14 F :g500 0.0853 0.3496 -0.1493 -0.3824 15 F :g500 0.0853 -0.1165 -0.1493 -0.3824 16 F :g500 0.2064 0.0000 0.3178 -0.6854 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0206 0.0804 0.1025 -0.0000 0.0061 -0.0732 -0.2321 2 F :dxy 0.0356 0.1418 0.0470 0.0000 1.2180 1.8890 3.7754 3 F :dxy 0.5518 -0.4035 -0.2033 -0.0000 0.1501 0.0611 -0.0490 4 F :fxyz -0.0065 0.0144 -0.0667 0.0000 -0.3976 0.6357 -0.2299 5 F :fxyz -0.0064 -0.3411 0.6875 -0.0000 0.1180 -0.4456 0.2451 6 F :g500 -0.0087 0.0490 0.0717 -0.1835 -0.2259 -0.3061 -0.3441 7 F :g500 -0.0087 0.0490 0.0717 0.1835 -0.2259 -0.3061 -0.3441 8 F :g500 -0.0018 0.0408 0.0542 -0.0000 0.0559 0.0104 -0.9067 Orbital 8 1 F :dxy -3.7632 2 F :dxy 15.2716 3 F :dxy -0.4298 6 F :g500 -1.6308 7 F :g500 -1.6308 8 F :g500 -1.6312 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7103 -0.0008 0.0469 -0.0857 -0.0498 -0.0000 0.1428 2 F :s 0.0114 0.6050 0.3548 -0.1380 0.0757 -0.0000 0.7069 3 F :s -0.0020 0.0023 -0.3286 2.4568 -0.9214 -0.0000 -4.0411 4 F :s 0.0209 -0.1370 5.7732 43.9901 -57.0049 -0.0000 -72.8442 5 F :s -0.0061 0.2312 17.6964 -46.8195 -1.4403 0.0000 45.7659 6 F :pz -0.0292 0.4075 0.1201 0.2062 0.0433 0.0000 0.4104 7 F :pz 0.0228 -0.0166 -0.1174 2.4252 -1.6858 -0.0000 -5.2069 8 F :pz -0.0093 0.0395 -4.2957 -30.0898 39.4450 0.0000 56.6933 9 F :pz 0.0073 -0.0815 -4.4719 7.4598 1.6645 -0.0000 -6.1928 10 F :dxx -0.0011 0.0028 -0.0168 0.0223 0.0398 -0.0078 -0.0327 11 F :dyy -0.0011 0.0028 -0.0168 0.0223 0.0398 0.0078 -0.0327 12 F :dzz 0.0007 -0.0018 -0.0194 0.0790 -0.0181 -0.0000 -0.1400 13 F :dxx -0.0006 0.0036 -0.0647 0.2075 0.0455 -0.0737 -0.4309 14 F :dyy -0.0006 0.0036 -0.0647 0.2075 0.0455 0.0737 -0.4309 15 F :dzz -0.0061 0.0054 0.1842 0.2021 -0.7040 0.0000 -0.0446 16 F :dxx 0.0013 0.0015 -0.4667 4.2212 -2.1002 -0.8759 -7.1025 17 F :dyy 0.0013 0.0015 -0.4667 4.2212 -2.1002 0.8759 -7.1025 18 F :dzz 0.0031 -0.0308 0.2683 7.4333 -7.4360 -0.0000 -12.0872 19 F :fxxz -0.0004 0.0004 0.0070 0.0051 -0.0246 0.0053 -0.0061 20 F :fyyz -0.0004 0.0004 0.0070 0.0051 -0.0246 -0.0053 -0.0061 21 F :fzzz -0.0006 -0.0001 -0.0095 0.0467 -0.0119 -0.0000 -0.1096 22 F :fxxz 0.0015 -0.0022 0.1088 1.4308 -1.5318 0.2163 -2.8294 23 F :fyyz 0.0015 -0.0022 0.1088 1.4308 -1.5318 -0.2163 -2.8294 24 F :fzzz 0.0015 -0.0003 0.0535 1.2563 -1.2089 -0.0000 -2.5736 25 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 0.0039 0.0110 26 F :g500 -0.0002 0.0009 -0.0124 -0.0044 0.0448 0.0000 0.0221 27 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 -0.0261 -0.2017 28 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 -0.0039 0.0110 29 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 0.0261 -0.2017 30 F :g500 0.0003 -0.0009 -0.0115 0.0729 -0.0305 -0.0000 -0.1509 Orbital 8 9 10 11 12 1 F :s 0.1941 -0.1264 0.0000 -0.0534 0.3385 2 F :s 1.2396 -0.4857 0.0000 -0.2488 0.5504 3 F :s -1.1115 5.4455 0.0000 9.3650 -8.2859 4 F :s 66.6786 118.5882 0.0000 -37.6125 36.2578 5 F :s 15.4284 -34.6479 -0.0000 5.8906 27.5828 6 F :pz -0.1812 1.0693 0.0000 0.2894 0.4214 7 F :pz 1.4180 11.1916 0.0000 -8.8437 -2.2570 8 F :pz -45.1162-105.8467 -0.0000 29.0748 -8.8355 9 F :pz -3.2569 3.4267 0.0000 -0.7877 -4.2324 10 F :dxx -0.0710 -0.0127 -0.0093 0.0641 -0.1896 11 F :dyy -0.0710 -0.0127 0.0093 0.0641 -0.1896 12 F :dzz -0.0530 0.2732 0.0000 -0.1825 -0.1586 13 F :dxx -0.1999 0.6699 0.0886 -0.3784 -0.9002 14 F :dyy -0.1999 0.6699 -0.0886 -0.3784 -0.9002 15 F :dzz 0.7044 -0.2776 -0.0000 5.2116 0.2342 16 F :dxx 0.6258 9.4567 0.9545 -2.1121 -3.5395 17 F :dyy 0.6258 9.4567 -0.9545 -2.1121 -3.5395 18 F :dzz 6.3844 18.4675 0.0000 -3.6295 -1.2028 19 F :fxxz 0.0299 0.0059 -0.0242 0.1112 0.0300 20 F :fyyz 0.0299 0.0059 0.0242 0.1112 0.0300 21 F :fzzz -0.0011 0.2264 0.0000 -0.2962 -0.0896 22 F :fxxz 1.5383 5.7121 -0.8513 -0.6856 -0.6848 23 F :fyyz 1.5383 5.7121 0.8513 -0.6856 -0.6848 24 F :fzzz 1.1956 5.3158 0.0000 -2.2814 -0.7642 25 F :g500 -0.0398 -0.0483 -0.0051 0.0745 -0.0688 26 F :g500 -0.0796 -0.0967 -0.0000 0.1491 -0.1377 27 F :g500 -0.0340 0.3803 0.0919 -0.3950 -0.2159 28 F :g500 -0.0398 -0.0483 0.0051 0.0745 -0.0688 29 F :g500 -0.0340 0.3803 -0.0919 -0.3950 -0.2159 30 F :g500 0.0023 0.2941 0.0000 -0.2648 -0.1113 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663 2 F :px 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201 3 F :px 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188 4 F :px 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705 5 F :dxz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069 6 F :dxz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896 7 F :dxz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494 8 F :fxxx 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701 9 F :fxyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701 10 F :fxzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061 11 F :fxxx 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761 12 F :fxyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761 13 F :fxzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479 14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060 15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060 16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613 Orbital 8 9 10 11 1 F :px 0.9693 -0.7727 0.0000 -3.8833 2 F :px 3.1674 -2.0172 0.0000 1.3016 3 F :px -0.2095 -3.9512 -0.0000 9.8060 4 F :px 0.8910 -0.1797 0.0000 0.9592 5 F :dxz -0.3323 -0.4038 0.0000 0.0585 6 F :dxz -1.8086 5.7712 0.0000 -1.8854 7 F :dxz -2.5041 1.7415 0.0000 -1.6079 8 F :fxxx 0.0409 0.0043 0.0711 0.0593 9 F :fxyy 0.0409 0.0043 -0.2133 0.0593 10 F :fxzz 0.1273 -0.5069 -0.0000 -0.2386 11 F :fxxx 0.6657 0.1520 -0.1552 -0.7719 12 F :fxyy 0.6657 0.1520 0.4655 -0.7719 13 F :fxzz 1.9298 -0.8354 0.0000 -0.2640 14 F :g500 -0.1835 -0.6310 0.2002 0.1992 15 F :g500 -0.1835 -0.6310 -0.6005 0.1992 16 F :g500 -0.2591 0.0738 -0.0000 0.1521 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663 2 F :py 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201 3 F :py 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188 4 F :py 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705 5 F :dyz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069 6 F :dyz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896 7 F :dyz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494 8 F :fxxy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701 9 F :fyyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701 10 F :fyzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061 11 F :fxxy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761 12 F :fyyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761 13 F :fyzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479 14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060 15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060 16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613 Orbital 8 9 10 11 1 F :py 0.9693 -0.7727 0.0000 -3.8833 2 F :py 3.1674 -2.0172 0.0000 1.3016 3 F :py -0.2095 -3.9512 -0.0000 9.8060 4 F :py 0.8910 -0.1797 -0.0000 0.9592 5 F :dyz -0.3323 -0.4038 0.0000 0.0585 6 F :dyz -1.8086 5.7712 0.0000 -1.8854 7 F :dyz -2.5041 1.7415 0.0000 -1.6079 8 F :fxxy 0.0409 0.0043 -0.2133 0.0593 9 F :fyyy 0.0409 0.0043 0.0711 0.0593 10 F :fyzz 0.1273 -0.5069 -0.0000 -0.2386 11 F :fxxy 0.6657 0.1520 0.4655 -0.7719 12 F :fyyy 0.6657 0.1520 -0.1552 -0.7719 13 F :fyzz 1.9298 -0.8354 0.0000 -0.2640 14 F :g500 -0.1835 -0.6310 -0.6005 0.1992 15 F :g500 -0.1835 -0.6310 0.2002 0.1992 16 F :g500 -0.2591 0.0738 -0.0000 0.1521 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy -0.0155 0.0185 0.2742 -0.0000 -0.0186 -0.3265 -0.0802 2 F :dxy -0.1475 -0.1772 0.2217 -0.0000 -2.1606 3.9320 -1.5481 3 F :dxy -1.7517 -1.9090 1.0245 -0.0000 -1.1330 -0.4699 -0.5459 4 F :fxyz 0.0106 0.0484 -0.0406 0.0000 0.1110 0.0208 1.5797 5 F :fxyz 0.4325 1.7025 -1.8856 0.0000 1.7449 0.9767 1.1883 6 F :g500 0.0078 0.0102 0.1671 -0.2338 0.1677 -0.5695 0.0537 7 F :g500 0.0078 0.0102 0.1671 0.2338 0.1677 -0.5695 0.0537 8 F :g500 -0.0523 -0.1839 0.3009 -0.0000 -0.7317 -0.8244 -0.8587 Orbital 8 1 F :dxy -3.8074 2 F :dxy 15.5227 3 F :dxy -0.3937 4 F :fxyz -0.1061 5 F :fxyz -0.2065 6 F :g500 -1.6337 7 F :g500 -1.6337 8 F :g500 -1.5354 Total CPU time used in SIRIUS : 0.69 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Wed Jan 22 20:00:05 2020 Host name : nazare034.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 : -194.8101396772241287 Iter. 1: Coupled cluster CC2 energy : -194.8101088453566092 Iter. 2: Coupled cluster CC2 energy : -194.8119758973996625 Iter. 3: Coupled cluster CC2 energy : -194.8121979949744116 Iter. 4: Coupled cluster CC2 energy : -194.8121458816069946 Iter. 5: Coupled cluster CC2 energy : -194.8121411891300170 Iter. 6: Coupled cluster CC2 energy : -194.8121418476372924 Iter. 7: Coupled cluster CC2 energy : -194.8121418960186304 Iter. 8: Coupled cluster CC2 energy : -194.8121418505382678 Iter. 9: Coupled cluster CC2 energy : -194.8121418514405434 CC2 energy converged to within 0.10D-07 is -194.812141851441 Final 2-norm of the CC vector function: 2.20259269D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total MP2 energy: -194.8101396772 Total CC2 energy: -194.8121418514 +--------------------------------------------+ ! 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 0.5551755139 15.1070942124 2 0.6804517189 18.5160331594 3 1.0951402512 29.8002821394 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.256966337551404 @@ 1 2 -194.131690132536960 @@ 1 3 -193.717001600233630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8954 % Double Excitation Contribution : 2.1046 % ||T1||/||T2|| : 6.8202 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 | | -0.698357 | | 7 7 | 1 1 | 183 | | 0.698358 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058261 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.058262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1834 % Double Excitation Contribution : 3.8166 % ||T1||/||T2|| : 5.0201 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 | | 0.685047 | | 7 7 | 1 1 | 183 | | 0.685047 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.066195 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.109719 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.066195 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.042032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0173 % Double Excitation Contribution : 96.9827 % ||T1||/||T2|| : 0.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.166664 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.695646 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.695672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.034741 Printed all double excitations greater than 0.196960 -------------------------- 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 0.5107755203 13.8989089288 2 0.5335496885 14.5186255694 3 1.1556043883 31.4455950059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.301366331106777 @@ 1 2 -194.278592162921285 @@ 1 3 -193.656537463098971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.3431 % / 0.2669 % ||T1||/||T2|| : 12.7647 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 | | 0.700187 | | 7 7 | 1 1 | 183 | | 0.700187 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.1793 % / 0.5463 % ||T1||/||T2|| : 11.6970 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 | | -0.702390 | | 7 7 | 1 1 | 183 | | 0.702390 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.047297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2926 % Double Excitation Contribution (+/-): 0.5339 % / 1.1735 % ||T1||/||T2|| : 7.5874 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 | | 0.504944 | | 5 5 | 1 2 | 140 | | -0.836020 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 168 140 | (+) 14168 | -0.029348 | | 6 5 6 5 | 1 1 1 2 | 168 140 | (-) 14168 | -0.045887 | | 7 5 7 5 | 1 1 1 2 | 183 140 | (+) 16793 | -0.029348 | | 7 5 7 5 | 1 1 1 2 | 183 140 | (-) 16793 | -0.045887 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.028379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026133 ******************************************************************************* -------------------------- 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.*** 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 0.2204383394 5.9984323473 2 0.8660427816 23.5662228716 3 1.1926124601 32.4526358665 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.591703512067795 @@ 2 2 -193.946099069867614 @@ 2 3 -193.619529391298954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8337 % Double Excitation Contribution : 4.1663 % ||T1||/||T2|| : 4.7961 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 | | 0.976408 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.119534 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.098659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3265 % Double Excitation Contribution : 4.6735 % ||T1||/||T2|| : 4.5163 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 | | -0.973515 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.086027 | | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.108706 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077017 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.044629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0318 % Double Excitation Contribution : 97.9682 % ||T1||/||T2|| : 0.1440 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 | | -0.139085 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.436728 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.229668 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.839708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.028509 Printed all double excitations greater than 0.197958 ******************************************************************************* -------------------------- 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.*** 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 0.2075124892 5.6467020719 2 0.8439412806 22.9648104383 3 1.1920652304 32.4377449880 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.604629362244737 @@ 2 2 -193.968200570796398 @@ 2 3 -193.620076621032268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7195 % Double Excitation Contribution (+/-): 0.3915 % / 0.8890 % ||T1||/||T2|| : 8.7805 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 | | 0.988713 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.050271 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.041633 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.049186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.3852 % / 0.9005 % ||T1||/||T2|| : 8.7621 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 | | 0.986992 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | 0.034375 | | 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | -0.042665 | | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.023348 | | 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | -0.042796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2717 % Double Excitation Contribution (+/-): 0.5053 % / 84.2230 % ||T1||/||T2|| : 0.4246 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 | | 0.385585 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.625065 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.667001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.078158 Printed all double excitations greater than 0.184096 ******************************************************************************* -------------------------- 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.*** 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 0.2204380552 5.9984246142 2 0.8660427466 23.5662219200 3 1.1926124566 32.4526357694 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.591703796254393 @@ 3 2 -193.946099104841437 @@ 3 3 -193.619529394867271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8338 % Double Excitation Contribution : 4.1662 % ||T1||/||T2|| : 4.7961 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 | | 0.976409 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.098658 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.119531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3265 % Double Excitation Contribution : 4.6735 % ||T1||/||T2|| : 4.5163 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 | | -0.973515 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.086027 | | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.108706 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.044629 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0318 % Double Excitation Contribution : 97.9682 % ||T1||/||T2|| : 0.1440 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 | | -0.139086 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.229650 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.436707 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.839716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.028508 Printed all double excitations greater than 0.197958 ******************************************************************************* -------------------------- 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.*** 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 0.2075125661 5.6467041644 2 0.8439411910 22.9648079991 3 1.1920650552 32.4377402193 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.604629285345084 @@ 3 2 -193.968200660433467 @@ 3 3 -193.620076796277374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7195 % Double Excitation Contribution (+/-): 0.3915 % / 0.8890 % ||T1||/||T2|| : 8.7805 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 | | 0.988713 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.049187 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.050272 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.041632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.3852 % / 0.9006 % ||T1||/||T2|| : 8.7620 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 | | 0.986991 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.023350 | | 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | -0.042665 | | 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | -0.042795 | | 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | -0.034374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2723 % Double Excitation Contribution (+/-): 0.5117 % / 84.2160 % ||T1||/||T2|| : 0.4246 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 | | 0.385593 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.625008 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | 0.667045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.078160 Printed all double excitations greater than 0.184095 ******************************************************************************* -------------------------- 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 0.5519368143 15.0189647129 2 0.5551754442 15.1070923155 3 1.0968378459 29.8464760395 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.260205037162933 @@ 4 2 -194.256966407262524 @@ 4 3 -193.715304005587882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4696 % Double Excitation Contribution : 2.5304 % ||T1||/||T2|| : 6.2064 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 | | 0.696520 | | 7 6 | 1 1 | 71 | | -0.696520 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052758 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.052758 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.052758 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.052758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9622 % Double Excitation Contribution : 3.0378 % ||T1||/||T2|| : 5.6497 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 | | 0.695021 | | 7 6 | 1 1 | 71 | | 0.695021 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.060995 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.054974 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054974 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.060995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0820 % Double Excitation Contribution : 99.9180 % ||T1||/||T2|| : 0.0287 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 | | -0.019401 | | 7 6 | 1 1 | 71 | | -0.019401 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005728 Printed all double excitations greater than 0.199918 ******************************************************************************* -------------------------- 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 0.5335496885 14.5186255694 2 0.5508277033 14.9887842680 3 1.0968358032 29.8464204551 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.278592162920233 @@ 4 2 -194.261314148140173 @@ 4 3 -193.715306048278819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2744 % Double Excitation Contribution (+/-): 0.1793 % / 0.5463 % ||T1||/||T2|| : 11.6970 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 | | 0.702390 | | 7 6 | 1 1 | 71 | | 0.702390 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.025152 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.022145 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022145 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.025152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1170 % Double Excitation Contribution (+/-): 0.1879 % / 0.6950 % ||T1||/||T2|| : 10.5950 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 | | -0.702424 | | 7 6 | 1 1 | 71 | | 0.702424 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.029629 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.023551 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.023551 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.029629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3268 % Double Excitation Contribution (+/-): 0.0008 % / 99.6723 % ||T1||/||T2|| : 0.0573 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 | | 0.038642 | | 7 6 | 1 1 | 71 | | -0.038642 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.998269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011434 Printed all double excitations greater than 0.199673 ******************************************************************************* -------------------------- 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 0.2085722414 5.6755393951 2 0.2323669222 6.3230255984 3 1.1539866737 31.4015747502 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.603569610083014 @@ 5 2 -194.579774929212562 @@ 5 3 -193.658155177776479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8235 % Double Excitation Contribution : 3.1765 % ||T1||/||T2|| : 5.5210 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 | | -0.694438 | | 3 7 | 1 1 | 184 | | 0.694438 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047356 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.078713 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.047356 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.078713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3367 % Double Excitation Contribution : 3.6633 % ||T1||/||T2|| : 5.1281 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 | | 0.692738 | | 3 7 | 1 1 | 184 | | 0.692737 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.064431 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.080645 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.064431 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.080645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4610 % Double Excitation Contribution : 95.5390 % ||T1||/||T2|| : 0.2161 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 | | 0.159539 | | 5 1 | 1 3 | 57 | | -0.128889 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.690286 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.690296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.042242 Printed all double excitations greater than 0.195488 ******************************************************************************* -------------------------- 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 0.1794208077 4.8822885329 2 0.1987281397 5.4076677630 3 1.1525774204 31.3632270190 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.632721043765457 @@ 5 2 -194.613413711731312 @@ 5 3 -193.659564431011972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1322 % Double Excitation Contribution (+/-): 0.3044 % / 0.5634 % ||T1||/||T2|| : 10.6879 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 | | 0.700688 | | 3 7 | 1 1 | 184 | | 0.700686 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.026911 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023230 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027253 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.023230 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027253 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.026911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0469 % Double Excitation Contribution (+/-): 0.2658 % / 0.6873 % ||T1||/||T2|| : 10.1941 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 | | -0.701802 | | 3 7 | 1 1 | 184 | | 0.701808 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021759 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.031412 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027769 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.031412 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027770 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4832 % Double Excitation Contribution (+/-): 0.3094 % / 23.2074 % ||T1||/||T2|| : 1.8034 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 | | -0.780503 | | 5 1 | 1 3 | 57 | | 0.370055 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.334521 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.334521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.174909 Printed all double excitations greater than 0.096988 ******************************************************************************* -------------------------- 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 0.2237692096 6.0890699372 2 0.3656108943 9.9487785171 3 0.8933207305 24.3084936193 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.588372641825686 @@ 6 2 -194.446530957105438 @@ 6 3 -193.918821120980908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7530 % Double Excitation Contribution : 3.2470 % ||T1||/||T2|| : 5.4587 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 | | 0.967418 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.075267 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.093693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4124 % Double Excitation Contribution : 3.5876 % ||T1||/||T2|| : 5.1840 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 | | 0.965116 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.099134 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.084598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0947 % Double Excitation Contribution : 1.9053 % ||T1||/||T2|| : 7.1753 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 | | -0.699911 | | 4 7 | 1 1 | 139 | | 0.699899 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 18 2 1 | 36 63 | 12312 | -0.012680 | | 5 1 1 2 | 5 18 3 1 | 61 63 | 12337 | 0.009940 | | 5 1 1 2 | 9 19 1 1 | 9 64 | 12483 | -0.005918 | | 2 1 6 2 | 14 18 1 1 | 182 63 | 12458 | 0.007639 | | 5 4 1 3 | 20 2 2 1 | 48 74 | 14502 | -0.009940 | | 5 4 1 3 | 17 2 3 1 | 73 74 | 14527 | 0.012680 | | 5 4 1 3 | 21 3 1 1 | 21 75 | 14673 | -0.007639 | | 3 4 7 3 | 11 2 1 1 | 194 74 | 14648 | 0.005918 | | 5 6 1 5 | 14 10 2 2 | 42 105 | 20634 | 0.008573 | | 5 6 1 5 | 11 10 3 2 | 67 105 | 20659 | -0.008573 | | 5 6 1 5 | 4 12 1 2 | 4 107 | 20992 | 0.008454 | | 5 6 1 5 | 1 12 2 2 | 29 107 | 21017 | 0.008454 | | 5 6 1 5 | 4 13 2 2 | 32 108 | 21218 | -0.005861 | | 5 6 1 5 | 1 13 3 2 | 57 108 | 21243 | 0.005862 | | 1 6 5 5 | 9 11 1 2 | 123 106 | 20913 | -0.005584 | | 1 6 5 5 | 22 11 1 2 | 136 106 | 20926 | -0.008822 | | 1 6 5 5 | 20 11 2 2 | 161 106 | 20951 | -0.008822 | | 3 6 7 5 | 1 11 1 2 | 184 106 | 20974 | -0.007231 | | 5 5 1 6 | 24 15 1 1 | 24 125 | 24576 | 0.005584 | | 5 5 1 6 | 10 16 2 1 | 38 126 | 24788 | -0.014681 | | 5 5 1 6 | 11 17 1 1 | 11 127 | 24959 | 0.009881 | | 5 5 1 6 | 5 26 3 1 | 61 136 | 26791 | -0.005585 | | 5 5 1 6 | 19 27 3 1 | 75 137 | 27003 | 0.014681 | | 5 5 1 6 | 22 28 3 1 | 78 138 | 27204 | -0.007043 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.018835 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.013162 | | 6 5 2 6 | 6 15 1 1 | 90 125 | 24642 | -0.017958 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.018858 | | 7 5 3 6 | 1 26 1 1 | 100 136 | 26830 | 0.013162 | | 7 5 3 6 | 4 28 1 1 | 103 138 | 27229 | -0.007043 | | 1 5 5 6 | 4 16 1 1 | 118 126 | 24868 | -0.015938 | | 1 5 5 6 | 2 16 2 1 | 143 126 | 24893 | 0.006522 | | 1 5 5 6 | 18 17 1 1 | 132 127 | 25080 | 0.006210 | | 1 5 5 6 | 16 17 2 1 | 157 127 | 25105 | 0.006210 | | 1 5 5 6 | 19 18 2 1 | 160 128 | 25306 | -0.007107 | | 1 5 5 6 | 13 26 1 1 | 127 136 | 26857 | 0.017955 | | 1 5 5 6 | 16 27 1 1 | 130 137 | 27058 | -0.006522 | | 1 5 5 6 | 14 27 2 1 | 155 137 | 27083 | 0.015938 | | 1 5 5 6 | 3 28 2 1 | 144 138 | 27270 | 0.006361 | | 2 5 6 6 | 1 28 1 1 | 169 138 | 27295 | 0.006361 | | 3 5 7 6 | 13 27 1 1 | 196 137 | 27124 | -0.009881 | | 3 8 7 7 | 14 1 1 1 | 197 139 | 27521 | 0.007107 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.007907 | | 6 5 1 5 | 5 15 1 2 | 5 154 | 51251 | 0.008906 | | 6 5 1 5 | 6 15 1 2 | 6 154 | 51252 | 0.006841 | | 6 5 1 5 | 7 15 1 2 | 7 154 | 51253 | -0.007677 | | 6 5 1 5 | 5 15 2 2 | 20 154 | 51266 | 0.007960 | | 6 5 1 5 | 6 15 2 2 | 21 154 | 51267 | 0.006713 | | 6 5 1 5 | 7 15 2 2 | 22 154 | 51268 | -0.007359 | | 5 5 2 5 | 18 15 1 2 | 63 154 | 51309 | -0.008027 | | 5 5 2 5 | 19 15 1 2 | 64 154 | 51310 | -0.008321 | | 5 5 2 5 | 22 15 1 2 | 67 154 | 51313 | -0.007435 | | 5 5 2 5 | 9 22 1 2 | 54 161 | 52322 | 0.008668 | | 5 5 2 5 | 24 22 1 2 | 69 161 | 52337 | 0.007328 | | 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.027054 | | 2 5 5 5 | 11 15 1 2 | 92 154 | 51338 | 0.009852 | | 2 5 5 5 | 12 15 1 2 | 93 154 | 51339 | 0.012299 | | 2 5 5 5 | 10 15 2 2 | 106 154 | 51352 | -0.022217 | | 2 5 5 5 | 11 15 2 2 | 107 154 | 51353 | 0.007035 | | 2 5 5 5 | 12 15 2 2 | 108 154 | 51354 | 0.008601 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.007912 | | 1 5 6 5 | 13 14 1 2 | 124 153 | 51224 | 0.014079 | | 1 5 6 5 | 15 14 1 2 | 126 153 | 51226 | -0.009529 | | 1 5 6 5 | 17 14 1 2 | 128 153 | 51228 | -0.008755 | | 6 7 1 7 | 9 6 2 1 | 24 188 | 56234 | 0.008026 | | 6 7 1 7 | 10 6 2 1 | 25 188 | 56235 | 0.008321 | | 6 7 1 7 | 13 6 2 1 | 28 188 | 56238 | 0.007435 | | 5 7 2 7 | 7 6 1 1 | 52 188 | 56262 | 0.022215 | | 5 7 2 7 | 8 6 1 1 | 53 188 | 56263 | -0.007035 | | 5 7 2 7 | 9 6 1 1 | 54 188 | 56264 | -0.008601 | | 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | 0.027052 | | 5 7 2 7 | 23 6 1 1 | 68 188 | 56278 | -0.009852 | | 5 7 2 7 | 24 6 1 1 | 69 188 | 56279 | -0.012300 | | 2 7 5 7 | 4 5 1 1 | 85 187 | 56149 | -0.014079 | | 2 7 5 7 | 6 5 1 1 | 87 187 | 56151 | -0.009529 | | 2 7 5 7 | 8 5 1 1 | 89 187 | 56153 | 0.008755 | | 2 7 5 7 | 7 7 2 1 | 103 189 | 56459 | -0.007328 | | 1 7 6 7 | 1 5 1 1 | 112 187 | 56176 | -0.007960 | | 1 7 6 7 | 2 5 1 1 | 113 187 | 56177 | -0.006713 | | 1 7 6 7 | 3 5 1 1 | 114 187 | 56178 | 0.007359 | | 1 7 6 7 | 16 5 1 1 | 127 187 | 56191 | -0.008906 | | 1 7 6 7 | 17 5 1 1 | 128 187 | 56192 | -0.006841 | | 1 7 6 7 | 18 5 1 1 | 129 187 | 56193 | 0.007677 | | 1 7 6 7 | 7 7 1 1 | 118 189 | 56474 | -0.008668 | | 7 7 1 6 | 6 7 2 1 | 21 77 | 68787 | 0.009529 | | 7 7 1 6 | 14 13 1 1 | 14 83 | 69656 | 0.007914 | | 1 7 7 6 | 26 12 1 1 | 145 82 | 69641 | 0.007908 | | 1 7 7 6 | 26 13 1 1 | 145 83 | 69787 | -0.009529 | | 8 7 1 5 | 8 12 1 1 | 8 92 | 81378 | -0.008822 | | 8 7 1 5 | 4 13 1 2 | 4 108 | 82974 | 0.007043 | | 8 7 1 5 | 6 13 2 2 | 14 108 | 82984 | -0.007043 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.018857 | | 6 7 3 5 | 9 12 1 1 | 48 92 | 81418 | 0.007231 | | 6 7 3 5 | 1 9 1 2 | 40 104 | 82610 | 0.013166 | | 6 7 3 5 | 3 9 1 2 | 42 104 | 82612 | -0.008959 | | 4 7 5 5 | 1 12 2 1 | 63 92 | 81433 | -0.008454 | | 4 7 5 5 | 6 11 2 2 | 68 106 | 82838 | -0.005909 | | 4 7 5 5 | 7 13 2 2 | 69 108 | 83039 | -0.006361 | | 3 7 6 5 | 4 12 1 1 | 74 92 | 81444 | 0.008454 | | 3 7 6 5 | 10 13 1 2 | 80 108 | 83050 | 0.006361 | | 2 7 7 5 | 2 11 1 1 | 87 91 | 81357 | 0.005584 | | 2 7 7 5 | 13 11 1 1 | 98 91 | 81368 | 0.008822 | | 2 7 7 5 | 3 10 1 2 | 88 105 | 82758 | -0.006625 | | 8 5 1 7 | 5 8 3 1 | 21 126 | 84791 | 0.008959 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | 0.018880 | | 7 5 2 7 | 6 8 1 1 | 30 126 | 84800 | 0.013166 | | 6 5 3 7 | 9 10 1 1 | 48 128 | 85018 | 0.005909 | | 4 5 5 7 | 5 9 2 1 | 67 127 | 84937 | 0.006625 | | 4 5 5 7 | 5 12 1 1 | 59 130 | 85229 | 0.006210 | | 4 5 5 7 | 8 12 2 1 | 70 130 | 85240 | -0.006210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.005521 ******************************************************************************* -------------------------- 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 0.2055731331 5.5939295082 2 0.3617638342 9.8440946867 3 0.8728950340 23.7526821457 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.606568718334159 @@ 6 2 -194.450378017202553 @@ 6 3 -193.939246817420042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0539 % Double Excitation Contribution (+/-): 0.2847 % / 0.6614 % ||T1||/||T2|| : 10.2320 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 | | 0.980113 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.031029 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.037429 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.039194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8089 % Double Excitation Contribution (+/-): 0.3656 % / 0.8255 % ||T1||/||T2|| : 9.1079 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 | | 0.978706 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046433 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.038096 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.042648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1706 % / 0.3949 % ||T1||/||T2|| : 13.2600 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 | | 0.702217 | | 4 7 | 1 1 | 139 | | 0.702217 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 18 2 1 | 36 63 | (-) 12312 | 0.006311 | | 5 1 1 2 | 5 18 3 1 | 61 63 | (-) 12337 | 0.004926 | | 2 1 6 2 | 14 18 1 1 | 182 63 | (-) 12458 | -0.003814 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (+) 14502 | 0.004248 | | 5 4 1 3 | 20 2 2 1 | 48 74 | (-) 14502 | 0.004951 | | 5 4 1 3 | 17 2 3 1 | 73 74 | (-) 14527 | 0.006337 | | 5 4 1 3 | 21 3 1 1 | 21 75 | (-) 14673 | -0.003802 | | 5 6 1 5 | 14 10 2 2 | 42 105 | (-) 20634 | -0.003936 | | 5 6 1 5 | 11 10 3 2 | 67 105 | (-) 20659 | -0.003936 | | 5 6 1 5 | 2 12 1 2 | 2 107 | (+) 20990 | -0.004251 | | 5 6 1 5 | 4 12 1 2 | 4 107 | (-) 20992 | 0.003947 | | 5 6 1 5 | 5 12 1 2 | 5 107 | (+) 20993 | -0.004293 | | 5 6 1 5 | 1 12 2 2 | 29 107 | (-) 21017 | 0.004110 | | 1 6 5 5 | 20 11 1 2 | 134 106 | (+) 20924 | 0.003396 | | 1 6 5 5 | 20 11 2 2 | 161 106 | (-) 20951 | -0.004338 | | 3 6 7 5 | 1 11 1 2 | 184 106 | (-) 20974 | -0.003574 | | 5 5 1 6 | 11 17 1 1 | 11 127 | (+) 24959 | 0.004240 | | 5 5 1 6 | 11 17 1 1 | 11 127 | (-) 24959 | 0.004873 | | 5 5 1 6 | 10 17 3 1 | 66 127 | (-) 25014 | -0.003529 | | 5 5 1 6 | 9 27 1 1 | 9 137 | (-) 26937 | 0.003479 | | 5 5 1 6 | 23 28 1 1 | 23 138 | (-) 27149 | 0.005522 | | 5 5 1 6 | 22 28 3 1 | 78 138 | (-) 27204 | 0.003519 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.004408 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.008202 | | 7 5 3 6 | 1 26 1 1 | 100 136 | (-) 26830 | -0.006701 | | 1 5 5 6 | 4 16 1 1 | 118 126 | (+) 24868 | 0.004099 | | 1 5 5 6 | 2 16 2 1 | 143 126 | (-) 24893 | 0.003234 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (+) 25105 | -0.005075 | | 1 5 5 6 | 16 17 2 1 | 157 127 | (-) 25105 | 0.003141 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (+) 27058 | 0.005852 | | 1 5 5 6 | 16 27 1 1 | 130 137 | (-) 27058 | 0.003240 | | 1 5 5 6 | 3 28 2 1 | 144 138 | (-) 27270 | -0.003175 | | 2 5 6 6 | 2 15 1 1 | 170 125 | (-) 24722 | 0.003432 | | 3 5 7 6 | 1 16 1 1 | 184 126 | (-) 24934 | 0.005505 | | 3 5 7 6 | 13 27 1 1 | 196 137 | (-) 27124 | 0.004890 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.005129 | | 6 5 1 5 | 5 15 1 2 | 5 154 | (-) 51251 | 0.004624 | | 6 5 1 5 | 6 15 1 2 | 6 154 | (-) 51252 | 0.003408 | | 6 5 1 5 | 7 15 1 2 | 7 154 | (-) 51253 | -0.003876 | | 6 5 1 5 | 5 15 2 2 | 20 154 | (-) 51266 | 0.003949 | | 6 5 1 5 | 6 15 2 2 | 21 154 | (-) 51267 | 0.003330 | | 6 5 1 5 | 7 15 2 2 | 22 154 | (-) 51268 | -0.003649 | | 5 5 2 5 | 18 15 1 2 | 63 154 | (-) 51309 | -0.003880 | | 5 5 2 5 | 19 15 1 2 | 64 154 | (-) 51310 | -0.003984 | | 5 5 2 5 | 22 15 1 2 | 67 154 | (-) 51313 | -0.003616 | | 5 5 2 5 | 9 22 1 2 | 54 161 | (-) 52322 | 0.003337 | | 5 5 2 5 | 24 22 1 2 | 69 161 | (+) 52337 | -0.003563 | | 5 5 2 5 | 24 22 1 2 | 69 161 | (-) 52337 | 0.003664 | | 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | -0.014904 | | 2 5 5 5 | 11 15 1 2 | 92 154 | (-) 51338 | 0.003945 | | 2 5 5 5 | 12 15 1 2 | 93 154 | (-) 51339 | 0.003415 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (+) 51352 | 0.009202 | | 2 5 5 5 | 10 15 2 2 | 106 154 | (-) 51352 | -0.010997 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (+) 51353 | -0.003181 | | 2 5 5 5 | 11 15 2 2 | 107 154 | (-) 51353 | 0.003497 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (+) 51354 | -0.003917 | | 2 5 5 5 | 12 15 2 2 | 108 154 | (-) 51354 | 0.004270 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (+) 51224 | -0.004607 | | 1 5 6 5 | 13 14 1 2 | 124 153 | (-) 51224 | 0.006919 | | 1 5 6 5 | 17 14 1 2 | 128 153 | (-) 51228 | -0.004387 | | 6 7 1 7 | 9 6 2 1 | 24 188 | (-) 56234 | -0.003880 | | 6 7 1 7 | 10 6 2 1 | 25 188 | (-) 56235 | -0.003984 | | 6 7 1 7 | 13 6 2 1 | 28 188 | (-) 56238 | -0.003616 | | 5 7 2 7 | 7 6 1 1 | 52 188 | (-) 56262 | -0.010946 | | 5 7 2 7 | 8 6 1 1 | 53 188 | (-) 56263 | 0.003496 | | 5 7 2 7 | 9 6 1 1 | 54 188 | (-) 56264 | 0.004294 | | 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.014954 | | 5 7 2 7 | 23 6 1 1 | 68 188 | (-) 56278 | 0.003946 | | 5 7 2 7 | 24 6 1 1 | 69 188 | (-) 56279 | 0.003392 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (+) 56149 | -0.004607 | | 2 7 5 7 | 4 5 1 1 | 85 187 | (-) 56149 | 0.006919 | | 2 7 5 7 | 6 5 1 1 | 87 187 | (-) 56151 | 0.004752 | | 2 7 5 7 | 8 5 1 1 | 89 187 | (-) 56153 | -0.004387 | | 2 7 5 7 | 7 7 2 1 | 103 189 | (-) 56459 | 0.003679 | | 1 7 6 7 | 1 5 1 1 | 112 187 | (-) 56176 | 0.004204 | | 1 7 6 7 | 2 5 1 1 | 113 187 | (-) 56177 | 0.003399 | | 1 7 6 7 | 3 5 1 1 | 114 187 | (-) 56178 | -0.003684 | | 1 7 6 7 | 16 5 1 1 | 127 187 | (-) 56191 | 0.004370 | | 1 7 6 7 | 17 5 1 1 | 128 187 | (-) 56192 | 0.003339 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (+) 56193 | -0.004094 | | 1 7 6 7 | 18 5 1 1 | 129 187 | (-) 56193 | -0.003841 | | 1 7 6 7 | 7 7 1 1 | 118 189 | (-) 56474 | 0.003322 | | 7 7 1 6 | 14 8 3 1 | 44 78 | (+) 68956 | 0.003563 | | 8 7 2 6 | 1 7 1 1 | 46 77 | (+) 68812 | -0.005857 | | 3 7 5 6 | 9 7 1 1 | 90 77 | (+) 68856 | -0.009202 | | 3 7 5 6 | 10 7 1 1 | 91 77 | (+) 68857 | 0.003181 | | 3 7 5 6 | 11 7 1 1 | 92 77 | (+) 68858 | 0.003917 | | 1 7 7 6 | 26 12 1 1 | 145 82 | (-) 69641 | -0.003910 | | 1 7 7 6 | 26 13 1 1 | 145 83 | (-) 69787 | -0.004752 | | 6 1 3 3 | 1 5 1 1 | 40 58 | (+) 78010 | -0.004248 | | 8 7 1 5 | 6 12 1 1 | 6 92 | (+) 81376 | 0.003396 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (+) 81378 | -0.005161 | | 8 7 1 5 | 8 12 1 1 | 8 92 | (-) 81378 | 0.004338 | | 8 7 1 5 | 4 13 1 2 | 4 108 | (-) 82974 | 0.003529 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.010705 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.009379 | | 7 7 2 5 | 10 12 1 2 | 34 107 | (+) 82904 | -0.004240 | | 6 7 3 5 | 9 12 1 1 | 48 92 | (-) 81418 | -0.003574 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (+) 82610 | -0.006501 | | 6 7 3 5 | 1 9 1 2 | 40 104 | (-) 82610 | 0.006839 | | 6 7 3 5 | 3 9 1 2 | 42 104 | (-) 82612 | -0.004638 | | 4 7 5 5 | 1 12 2 1 | 63 92 | (-) 81433 | 0.003947 | | 3 7 6 5 | 2 12 1 1 | 72 92 | (+) 81442 | -0.004251 | | 3 7 6 5 | 4 12 1 1 | 74 92 | (-) 81444 | -0.004110 | | 3 7 6 5 | 5 12 1 1 | 75 92 | (+) 81445 | -0.004293 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (+) 83050 | -0.005075 | | 3 7 6 5 | 10 13 1 2 | 80 108 | (-) 83050 | 0.003141 | | 2 7 7 5 | 3 10 1 2 | 88 105 | (-) 82758 | -0.003168 | | 8 5 1 7 | 5 8 3 1 | 21 126 | (-) 84791 | -0.003648 | | 7 5 2 7 | 5 8 1 1 | 29 126 | (-) 84799 | -0.005584 | | 4 5 5 7 | 5 9 2 1 | 67 127 | (-) 84937 | -0.003119 | | 4 5 5 7 | 5 12 1 1 | 59 130 | (-) 85229 | -0.003175 | | 2 5 7 7 | 9 11 1 1 | 94 129 | (-) 85164 | 0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003008 ******************************************************************************* -------------------------- 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 0.2237692221 6.0890702757 2 0.3656108693 9.9487778356 3 0.8933205336 24.3084882614 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.588372629386271 @@ 7 2 -194.446530982148857 @@ 7 3 -193.918821317879178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7530 % Double Excitation Contribution : 3.2470 % ||T1||/||T2|| : 5.4587 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 | | 0.967418 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.075267 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.093693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4124 % Double Excitation Contribution : 3.5876 % ||T1||/||T2|| : 5.1840 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 | | 0.965116 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.084598 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.099134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0947 % Double Excitation Contribution : 1.9053 % ||T1||/||T2|| : 7.1753 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 | | -0.699904 | | 4 6 | 1 1 | 112 | | -0.699906 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 10 2 1 | 34 63 | 12310 | -0.012680 | | 5 1 1 3 | 16 10 2 1 | 44 63 | 12320 | -0.009940 | | 5 1 1 3 | 18 21 2 1 | 46 74 | 14500 | -0.009940 | | 5 1 1 3 | 28 21 2 1 | 56 74 | 14510 | -0.012680 | | 5 1 1 3 | 4 22 1 1 | 4 75 | 14656 | 0.007639 | | 2 1 6 3 | 12 10 1 1 | 180 63 | 12456 | 0.007639 | | 3 1 7 3 | 7 10 1 1 | 190 63 | 12466 | 0.005918 | | 3 1 7 3 | 9 21 1 1 | 192 74 | 14646 | 0.005918 | | 5 7 1 5 | 12 10 2 2 | 40 105 | 20632 | 0.008573 | | 5 7 1 5 | 22 10 2 2 | 50 105 | 20642 | 0.008573 | | 5 7 1 5 | 1 12 1 2 | 1 107 | 20989 | 0.008455 | | 5 7 1 5 | 12 12 1 2 | 12 107 | 21000 | -0.008455 | | 5 7 1 5 | 2 13 2 2 | 30 108 | 21216 | -0.005862 | | 5 7 1 5 | 12 13 2 2 | 40 108 | 21226 | -0.005862 | | 1 7 5 5 | 9 11 1 2 | 123 106 | 20913 | -0.005584 | | 1 7 5 5 | 20 11 1 2 | 134 106 | 20924 | -0.008822 | | 1 7 5 5 | 3 11 2 2 | 144 106 | 20934 | 0.008822 | | 3 7 7 5 | 1 11 1 2 | 184 106 | 20974 | -0.007231 | | 5 5 1 7 | 22 7 1 1 | 22 125 | 24574 | 0.005585 | | 5 5 1 7 | 7 8 2 1 | 35 126 | 24785 | -0.014682 | | 5 5 1 7 | 8 9 3 1 | 64 127 | 25012 | 0.007043 | | 5 5 1 7 | 18 9 3 1 | 74 127 | 25022 | -0.007043 | | 5 5 1 7 | 16 18 2 1 | 44 136 | 26774 | 0.005586 | | 5 5 1 7 | 2 19 3 1 | 58 137 | 26986 | -0.014682 | | 6 5 2 7 | 3 7 1 1 | 87 125 | 24639 | -0.017957 | | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.018859 | | 6 5 2 7 | 12 7 1 1 | 96 125 | 24648 | -0.013160 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.018858 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | 0.013168 | | 7 5 3 7 | 11 18 1 1 | 110 136 | 26840 | -0.017956 | | 1 5 5 7 | 2 8 1 1 | 116 126 | 24866 | -0.015938 | | 1 5 5 7 | 12 8 1 1 | 126 126 | 24876 | -0.006522 | | 1 5 5 7 | 15 9 1 1 | 129 127 | 25077 | -0.006361 | | 1 5 5 7 | 26 9 1 1 | 140 127 | 25088 | 0.006361 | | 1 5 5 7 | 17 10 2 1 | 158 128 | 25304 | -0.007107 | | 1 5 5 7 | 14 19 1 1 | 128 137 | 27056 | -0.006522 | | 1 5 5 7 | 24 19 1 1 | 138 137 | 27066 | -0.015938 | | 1 5 5 7 | 27 20 1 1 | 141 138 | 27267 | -0.006210 | | 1 5 5 7 | 11 20 2 1 | 152 138 | 27278 | 0.006210 | | 2 5 6 7 | 12 21 1 1 | 180 139 | 27504 | -0.007107 | | 3 5 7 7 | 9 8 1 1 | 192 126 | 24942 | -0.009881 | | 3 5 7 7 | 10 19 1 1 | 193 137 | 27121 | -0.009881 | | 8 7 3 6 | 2 7 1 1 | 75 77 | 40079 | -0.007908 | | 8 7 3 6 | 2 8 1 1 | 75 78 | 40225 | -0.009529 | | 2 7 5 6 | 9 7 1 1 | 90 77 | 40094 | -0.007909 | | 2 6 5 7 | 12 10 1 1 | 93 95 | 42725 | -0.009530 | | 7 5 1 5 | 7 12 2 2 | 22 151 | 65430 | 0.014079 | | 7 5 1 5 | 9 12 2 2 | 24 151 | 65432 | -0.009529 | | 7 5 1 5 | 11 12 2 2 | 26 151 | 65434 | -0.008756 | | 7 5 1 5 | 4 13 1 2 | 4 152 | 65558 | -0.022217 | | 7 5 1 5 | 5 13 1 2 | 5 152 | 65559 | 0.007036 | | 7 5 1 5 | 6 13 1 2 | 6 152 | 65560 | 0.008602 | | 7 5 1 5 | 10 14 3 2 | 40 153 | 65740 | 0.008668 | | 7 5 1 5 | 3 26 3 2 | 33 165 | 67485 | -0.008027 | | 7 5 1 5 | 4 26 3 2 | 34 165 | 67486 | -0.008321 | | 7 5 1 5 | 7 26 3 2 | 37 165 | 67489 | -0.007435 | | 8 5 2 5 | 4 12 1 2 | 49 151 | 65457 | 0.008906 | | 8 5 2 5 | 5 12 1 2 | 50 151 | 65458 | 0.006841 | | 8 5 2 5 | 6 12 1 2 | 51 151 | 65459 | -0.007677 | | 5 5 3 5 | 11 12 1 2 | 64 151 | 65472 | 0.007961 | | 5 5 3 5 | 12 12 1 2 | 65 151 | 65473 | 0.006713 | | 5 5 3 5 | 13 12 1 2 | 66 151 | 65474 | -0.007359 | | 5 5 3 5 | 2 14 1 2 | 55 153 | 65755 | 0.007328 | | 5 5 3 5 | 8 26 1 2 | 61 165 | 67513 | -0.022216 | | 5 5 3 5 | 9 26 1 2 | 62 165 | 67514 | 0.007036 | | 5 5 3 5 | 10 26 1 2 | 63 165 | 67515 | 0.008602 | | 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | -0.027051 | | 5 5 3 5 | 24 26 1 2 | 77 165 | 67529 | 0.009852 | | 5 5 3 5 | 25 26 1 2 | 78 165 | 67530 | 0.012300 | | 3 5 5 5 | 11 12 2 2 | 107 151 | 65515 | -0.008027 | | 3 5 5 5 | 12 12 2 2 | 108 151 | 65516 | -0.008321 | | 3 5 5 5 | 15 12 2 2 | 111 151 | 65519 | -0.007435 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.007911 | | 3 5 5 5 | 13 25 1 2 | 94 164 | 67400 | 0.014079 | | 3 5 5 5 | 15 25 1 2 | 96 164 | 67402 | 0.009529 | | 3 5 5 5 | 2 25 2 2 | 98 164 | 67404 | -0.008756 | | 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.027052 | | 1 5 7 5 | 17 12 1 2 | 136 151 | 65544 | 0.009852 | | 1 5 7 5 | 18 12 1 2 | 137 151 | 65545 | 0.012300 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.007909 | | 1 5 7 5 | 2 25 1 2 | 121 164 | 67427 | 0.007961 | | 1 5 7 5 | 3 25 1 2 | 122 164 | 67428 | 0.006714 | | 1 5 7 5 | 4 25 1 2 | 123 164 | 67429 | -0.007359 | | 1 5 7 5 | 17 25 1 2 | 136 164 | 67442 | 0.008906 | | 1 5 7 5 | 18 25 1 2 | 137 164 | 67443 | 0.006841 | | 1 5 7 5 | 19 25 1 2 | 138 164 | 67444 | -0.007677 | | 7 6 1 6 | 9 5 2 1 | 24 172 | 68498 | 0.007328 | | 7 6 1 6 | 9 5 3 1 | 39 172 | 68513 | 0.008668 | | 8 6 1 5 | 5 11 1 2 | 5 106 | 82775 | -0.006625 | | 7 6 2 5 | 1 12 1 1 | 25 92 | 81395 | -0.008822 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | -0.018851 | | 7 6 2 5 | 8 9 1 2 | 32 104 | 82602 | -0.013163 | | 6 6 3 5 | 9 12 1 1 | 48 92 | 81418 | -0.007231 | | 4 6 5 5 | 4 12 2 1 | 66 92 | 81436 | 0.008455 | | 4 6 5 5 | 5 9 1 2 | 59 104 | 82629 | -0.008960 | | 3 6 6 5 | 15 11 1 2 | 85 106 | 82855 | -0.005909 | | 3 6 6 5 | 2 13 1 2 | 72 108 | 83042 | -0.006210 | | 2 6 7 5 | 2 11 1 1 | 87 91 | 81357 | -0.005584 | | 2 6 7 5 | 15 11 1 1 | 100 91 | 81370 | -0.008822 | | 2 6 7 5 | 6 12 1 1 | 91 92 | 81461 | 0.008455 | | 2 6 7 5 | 12 13 1 2 | 97 108 | 83067 | -0.006210 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.018860 | | 8 5 1 6 | 6 16 3 1 | 22 126 | 84792 | -0.013160 | | 8 5 1 6 | 8 16 3 1 | 24 126 | 84794 | -0.008960 | | 8 5 1 6 | 5 20 3 1 | 21 130 | 85191 | -0.007043 | | 6 5 3 6 | 11 18 1 1 | 50 128 | 85020 | -0.005909 | | 4 5 5 6 | 8 17 2 1 | 70 127 | 84940 | -0.006625 | | 4 5 5 6 | 8 20 1 1 | 62 130 | 85232 | 0.006361 | | 2 5 7 6 | 11 19 1 1 | 96 129 | 85166 | -0.007043 | | 2 5 7 6 | 2 20 1 1 | 87 130 | 85257 | 0.006361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.005521 ******************************************************************************* -------------------------- 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.*** 3 8.78028610D-01 2.41632976D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.20557251 2 0.36176645 3 0.87802861 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00241633 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2055736604 5.5939438557 2 0.3617639540 9.8440979468 3 0.8728956193 23.7526980731 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.606568191074899 @@ 7 2 -194.450377897398027 @@ 7 3 -193.939246232098611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0538 % Double Excitation Contribution (+/-): 0.2847 % / 0.6615 % ||T1||/||T2|| : 10.2316 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 | | 0.980113 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.031033 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.037434 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.039200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8089 % Double Excitation Contribution (+/-): 0.3656 % / 0.8255 % ||T1||/||T2|| : 9.1079 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 | | 0.978705 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.038095 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.042648 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4344 % Double Excitation Contribution (+/-): 0.1707 % / 0.3949 % ||T1||/||T2|| : 13.2592 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 | | -0.702538 | | 4 6 | 1 1 | 112 | | 0.701894 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 10 2 1 | 34 63 | (-) 12310 | 0.006333 | | 5 1 1 3 | 16 10 2 1 | 44 63 | (-) 12320 | -0.004954 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (+) 14500 | 0.004246 | | 5 1 1 3 | 18 21 2 1 | 46 74 | (-) 14500 | 0.004923 | | 5 1 1 3 | 28 21 2 1 | 56 74 | (-) 14510 | -0.006314 | | 5 1 1 3 | 4 22 1 1 | 4 75 | (-) 14656 | 0.003815 | | 2 1 6 3 | 12 10 1 1 | 180 63 | (-) 12456 | -0.003800 | | 5 7 1 5 | 12 10 2 2 | 40 105 | (-) 20632 | -0.003934 | | 5 7 1 5 | 22 10 2 2 | 50 105 | (-) 20642 | 0.003938 | | 5 7 1 5 | 1 12 1 2 | 1 107 | (-) 20989 | -0.004112 | | 5 7 1 5 | 10 12 1 2 | 10 107 | (+) 20998 | 0.004253 | | 5 7 1 5 | 12 12 1 2 | 12 107 | (-) 21000 | 0.003949 | | 5 7 1 5 | 13 12 1 2 | 13 107 | (+) 21001 | 0.004295 | | 1 7 5 5 | 20 11 1 2 | 134 106 | (-) 20924 | 0.004339 | | 1 7 5 5 | 1 11 2 2 | 142 106 | (+) 20932 | -0.003398 | | 3 7 7 5 | 1 11 1 2 | 184 106 | (-) 20974 | 0.003576 | | 5 5 1 7 | 18 9 3 1 | 74 127 | (-) 25022 | -0.003517 | | 5 5 1 7 | 6 20 1 1 | 6 138 | (-) 27132 | -0.005508 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.010736 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.008198 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (+) 24648 | 0.006501 | | 6 5 2 7 | 12 7 1 1 | 96 125 | (-) 24648 | -0.006703 | | 6 5 2 7 | 2 20 1 1 | 86 138 | (-) 27212 | 0.003530 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.004425 | | 1 5 5 7 | 27 7 2 1 | 168 125 | (-) 24720 | 0.003477 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (+) 24876 | -0.005854 | | 1 5 5 7 | 12 8 1 1 | 126 126 | (-) 24876 | -0.003243 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (+) 25088 | -0.005075 | | 1 5 5 7 | 26 9 1 1 | 140 127 | (-) 25088 | 0.003173 | | 1 5 5 7 | 14 19 1 1 | 128 137 | (-) 27056 | 0.003231 | | 1 5 5 7 | 24 19 1 1 | 138 137 | (+) 27066 | -0.004100 | | 1 5 5 7 | 27 20 1 1 | 141 138 | (-) 27267 | 0.003142 | | 2 5 6 7 | 13 8 1 1 | 181 126 | (-) 24931 | 0.005520 | | 3 5 7 7 | 9 8 1 1 | 192 126 | (+) 24942 | -0.004244 | | 3 5 7 7 | 9 8 1 1 | 192 126 | (-) 24942 | -0.004891 | | 3 5 7 7 | 7 18 1 1 | 190 136 | (-) 26920 | -0.003434 | | 3 5 7 7 | 10 19 1 1 | 193 137 | (-) 27121 | 0.004872 | | 5 7 2 6 | 15 12 1 1 | 60 82 | (+) 40794 | -0.003565 | | 8 7 3 6 | 2 8 1 1 | 75 78 | (-) 40225 | 0.004752 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (-) 40094 | -0.003911 | | 4 7 7 6 | 6 8 1 1 | 144 78 | (+) 40294 | 0.009207 | | 4 7 7 6 | 7 8 1 1 | 145 78 | (+) 40295 | -0.003183 | | 4 7 7 6 | 8 8 1 1 | 146 78 | (+) 40296 | -0.003919 | | 2 6 5 7 | 7 10 2 1 | 103 95 | (+) 42735 | -0.005855 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (+) 65430 | -0.004605 | | 7 5 1 5 | 7 12 2 2 | 22 151 | (-) 65430 | 0.006917 | | 7 5 1 5 | 9 12 2 2 | 24 151 | (-) 65432 | -0.004753 | | 7 5 1 5 | 11 12 2 2 | 26 151 | (-) 65434 | -0.004385 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (+) 65558 | 0.009197 | | 7 5 1 5 | 4 13 1 2 | 4 152 | (-) 65558 | -0.010941 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (+) 65559 | -0.003180 | | 7 5 1 5 | 5 13 1 2 | 5 152 | (-) 65559 | 0.003494 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (+) 65560 | -0.003916 | | 7 5 1 5 | 6 13 1 2 | 6 152 | (-) 65560 | 0.004291 | | 7 5 1 5 | 10 14 3 2 | 40 153 | (-) 65740 | 0.003320 | | 7 5 1 5 | 3 26 3 2 | 33 165 | (-) 67485 | 0.003882 | | 7 5 1 5 | 4 26 3 2 | 34 165 | (-) 67486 | 0.003986 | | 7 5 1 5 | 7 26 3 2 | 37 165 | (-) 67489 | 0.003618 | | 8 5 2 5 | 4 12 1 2 | 49 151 | (-) 65457 | 0.004368 | | 8 5 2 5 | 5 12 1 2 | 50 151 | (-) 65458 | 0.003337 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (+) 65459 | -0.004092 | | 8 5 2 5 | 6 12 1 2 | 51 151 | (-) 65459 | -0.003839 | | 5 5 3 5 | 11 12 1 2 | 64 151 | (-) 65472 | 0.004202 | | 5 5 3 5 | 12 12 1 2 | 65 151 | (-) 65473 | 0.003398 | | 5 5 3 5 | 13 12 1 2 | 66 151 | (-) 65474 | -0.003683 | | 5 5 3 5 | 2 14 1 2 | 55 153 | (+) 65755 | -0.003561 | | 5 5 3 5 | 2 14 1 2 | 55 153 | (-) 65755 | 0.003677 | | 5 5 3 5 | 8 26 1 2 | 61 165 | (-) 67513 | 0.011001 | | 5 5 3 5 | 9 26 1 2 | 62 165 | (-) 67514 | -0.003499 | | 5 5 3 5 | 10 26 1 2 | 63 165 | (-) 67515 | -0.004272 | | 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.014911 | | 5 5 3 5 | 24 26 1 2 | 77 165 | (-) 67529 | -0.003947 | | 5 5 3 5 | 25 26 1 2 | 78 165 | (-) 67530 | -0.003417 | | 3 5 5 5 | 11 12 2 2 | 107 151 | (-) 65515 | -0.003878 | | 3 5 5 5 | 12 12 2 2 | 108 151 | (-) 65516 | -0.003983 | | 3 5 5 5 | 15 12 2 2 | 111 151 | (-) 65519 | -0.003614 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.005131 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (+) 67400 | 0.004608 | | 3 5 5 5 | 13 25 1 2 | 94 164 | (-) 67400 | -0.006922 | | 3 5 5 5 | 2 25 2 2 | 98 164 | (-) 67404 | 0.004389 | | 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | -0.014947 | | 1 5 7 5 | 17 12 1 2 | 136 151 | (-) 65544 | 0.003945 | | 1 5 7 5 | 18 12 1 2 | 137 151 | (-) 65545 | 0.003390 | | 1 5 7 5 | 2 25 1 2 | 121 164 | (-) 67427 | -0.003951 | | 1 5 7 5 | 3 25 1 2 | 122 164 | (-) 67428 | -0.003332 | | 1 5 7 5 | 4 25 1 2 | 123 164 | (-) 67429 | 0.003651 | | 1 5 7 5 | 17 25 1 2 | 136 164 | (-) 67442 | -0.004626 | | 1 5 7 5 | 18 25 1 2 | 137 164 | (-) 67443 | -0.003409 | | 1 5 7 5 | 19 25 1 2 | 138 164 | (-) 67444 | 0.003878 | | 7 6 1 6 | 9 5 2 1 | 24 172 | (-) 68498 | -0.003665 | | 7 6 1 6 | 9 5 3 1 | 39 172 | (-) 68513 | -0.003339 | | 6 1 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | 0.004250 | | 8 6 1 5 | 5 11 1 2 | 5 106 | (-) 82775 | -0.003118 | | 7 6 2 5 | 7 9 1 2 | 31 104 | (-) 82601 | -0.005540 | | 7 6 2 5 | 7 13 1 2 | 31 108 | (-) 83001 | 0.003517 | | 6 6 3 5 | 9 12 1 1 | 48 92 | (-) 81418 | -0.003573 | | 6 6 3 5 | 12 12 1 2 | 51 107 | (+) 82921 | -0.004237 | | 4 6 5 5 | 2 12 2 1 | 64 92 | (+) 81434 | -0.004249 | | 4 6 5 5 | 4 12 2 1 | 66 92 | (-) 81436 | 0.004108 | | 4 6 5 5 | 5 12 2 1 | 67 92 | (+) 81437 | -0.004291 | | 4 6 5 5 | 5 9 1 2 | 59 104 | (-) 82629 | -0.003645 | | 2 6 7 5 | 13 11 1 1 | 98 91 | (+) 81368 | 0.003395 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (+) 81370 | 0.005161 | | 2 6 7 5 | 15 11 1 1 | 100 91 | (-) 81370 | -0.004336 | | 2 6 7 5 | 6 12 1 1 | 91 92 | (-) 81461 | 0.003945 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (+) 83067 | 0.005075 | | 2 6 7 5 | 12 13 1 2 | 97 108 | (-) 83067 | -0.003173 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.009401 | | 8 5 1 6 | 6 16 3 1 | 22 126 | (-) 84792 | 0.006843 | | 8 5 1 6 | 8 16 3 1 | 24 126 | (-) 84794 | 0.004637 | | 8 5 1 6 | 5 20 3 1 | 21 130 | (-) 85191 | 0.003530 | | 4 5 5 6 | 8 17 2 1 | 70 127 | (-) 84940 | 0.003170 | | 4 5 5 6 | 8 20 1 1 | 62 130 | (-) 85232 | -0.003142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003008 ******************************************************************************* -------------------------- 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 0.2085721983 5.6755382243 2 0.2140894817 5.8256711423 3 1.1569171588 31.4813173076 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.603569653109986 @@ 8 2 -194.598052369725707 @@ 8 3 -193.655224692624557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8235 % Double Excitation Contribution : 3.1765 % ||T1||/||T2|| : 5.5210 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 | | 0.694440 | | 3 6 | 1 1 | 71 | | 0.694436 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.064942 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.061126 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.061127 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.064942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0050 % Double Excitation Contribution : 2.9950 % ||T1||/||T2|| : 5.6911 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 | | 0.695046 | | 3 6 | 1 1 | 71 | | -0.695010 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.065221 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.057540 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057544 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.065224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0859 % Double Excitation Contribution : 99.9141 % ||T1||/||T2|| : 0.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 88 | | 0.017126 | | 3 6 | 1 1 | 71 | | -0.017105 | | 3 6 | 2 1 | 72 | | -0.013017 | | 3 6 | 3 1 | 73 | | 0.009532 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.999544 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005862 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- 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 0.1987278948 5.4076610976 2 0.2152523484 5.8573143554 3 1.1567432044 31.4765837680 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.613413956679068 @@ 8 2 -194.596889503002330 @@ 8 3 -193.655398647011197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0469 % Double Excitation Contribution (+/-): 0.2658 % / 0.6873 % ||T1||/||T2|| : 10.1942 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 | | 0.701805 | | 3 6 | 1 1 | 71 | | 0.701805 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021758 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030553 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.021758 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028626 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028626 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.2854 % / 0.7629 % ||T1||/||T2|| : 9.7156 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 | | 0.702021 | | 3 6 | 1 1 | 71 | | -0.702021 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022242 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.031039 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022242 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031041 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031041 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.031039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1966 % Double Excitation Contribution (+/-): 53.9099 % / 45.8935 % ||T1||/||T2|| : 0.0444 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 | | -0.011785 | | 2 7 | 3 1 | 88 | | 0.028174 | | 3 6 | 1 1 | 71 | | 0.011785 | | 3 6 | 3 1 | 73 | | -0.028174 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.734229 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.479020 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.479020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008868 Printed all double excitations greater than 0.199803 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 : -194.8121418514405434 Iter. 1: Coupled cluster CCSD energy : -194.8008614631149271 Iter. 2: Coupled cluster CCSD energy : -194.8060071534823408 Iter. 3: Coupled cluster CCSD energy : -194.8070509321967165 Iter. 4: Coupled cluster CCSD energy : -194.8069562958347092 Iter. 5: Coupled cluster CCSD energy : -194.8069485608397144 Iter. 6: Coupled cluster CCSD energy : -194.8069494177468641 Iter. 7: Coupled cluster CCSD energy : -194.8069488897111228 Iter. 8: Coupled cluster CCSD energy : -194.8069487353618854 Iter. 9: Coupled cluster CCSD energy : -194.8069487214063997 Iter. 10: Coupled cluster CCSD energy : -194.8069487118757763 CCSD energy converged to within 0.10D-07 is -194.806948711876 Final 2-norm of the CC vector function: 3.10461809D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total RSTAR energy: -194.8121418514 Total CCSD energy: -194.8069487119 +--------------------------------------------+ ! 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 0.5515539467 15.0085463552 2 0.6897522085 18.7691123552 3 0.6975997140 18.9826538437 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.255394765210582 @@ 1 2 -194.117196503375652 @@ 1 3 -194.109348997828761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1782 % Double Excitation Contribution : 2.8218 % ||T1||/||T2|| : 5.8684 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 | | -0.695643 | | 7 7 | 1 1 | 183 | | 0.695643 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063611 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.063611 | | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.056481 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.056481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.033596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7113 % Double Excitation Contribution : 19.2887 % ||T1||/||T2|| : 2.0456 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 | | 0.626243 | | 7 7 | 1 1 | 183 | | 0.626243 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.187061 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.090452 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.187061 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.112349 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.112349 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.201009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.179679 Printed all double excitations greater than 0.087838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5259 % Double Excitation Contribution : 99.4741 % ||T1||/||T2|| : 0.0727 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 | | -0.051202 | | 7 7 | 1 1 | 183 | | 0.051201 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.351283 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.351283 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.474645 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.258318 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.474645 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.258318 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.217632 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.217632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.014504 Printed all double excitations greater than 0.199473 -------------------------- 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 0.5075242177 13.8104364835 2 0.5306000924 14.4383629761 3 0.7293583586 19.8468505214 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.299424494183512 @@ 1 2 -194.276348619475556 @@ 1 3 -194.077590353319607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3421 % Double Excitation Contribution (+/-): 0.4106 % / 0.2473 % ||T1||/||T2|| : 12.2877 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 | | 0.699751 | | 7 7 | 1 1 | 183 | | 0.699751 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.042258 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.030010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1334 % Double Excitation Contribution (+/-): 0.1371 % / 0.7295 % ||T1||/||T2|| : 10.6954 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 | | -0.701708 | | 7 7 | 1 1 | 183 | | 0.701708 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.050072 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.040057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1597 % Double Excitation Contribution (+/-): 0.0106 % / 99.8297 % ||T1||/||T2|| : 0.0400 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 | | -0.027612 | | 7 7 | 1 1 | 183 | | 0.027612 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.970847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.007993 Printed all double excitations greater than 0.199840 ******************************************************************************* -------------------------- 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 0.2292751536 6.2388942933 2 0.7245285476 19.7154246787 3 0.8221906039 22.3729444178 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.577673558316320 @@ 2 2 -194.082420164316886 @@ 2 3 -193.984758107931100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1925 % Double Excitation Contribution : 3.8075 % ||T1||/||T2|| : 5.0264 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 | | 0.977763 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.115295 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.085372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0174 % Double Excitation Contribution : 99.9826 % ||T1||/||T2|| : 0.0132 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 | | 0.005682 | | 5 6 | 1 1 | 111 | | -0.009369 | | 5 6 | 2 1 | 112 | | 0.006205 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.290401 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.429048 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.783799 | | 6 3 3 5 | 2 8 1 2 | 41 104 | 82611 | -0.201038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.002635 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3782 % Double Excitation Contribution : 83.6218 % ||T1||/||T2|| : 0.4426 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 | | 0.401029 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.695334 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.439816 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.282845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.080940 Printed all double excitations greater than 0.182890 ******************************************************************************* -------------------------- 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 0.2148732757 5.8469992618 2 0.6809645158 18.5299870728 3 0.7222200039 19.6526060091 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.592075436164350 @@ 2 2 -194.125984196075933 @@ 2 3 -194.084728708016655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.2704 % / 0.8086 % ||T1||/||T2|| : 9.5746 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 | | 0.989013 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.048760 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.033364 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.044285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0127 % Double Excitation Contribution (+/-): 49.5088 % / 50.4785 % ||T1||/||T2|| : 0.0113 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 | | 0.006271 | | 2 1 | 1 3 | 31 | | -0.003983 | | 5 6 | 1 1 | 111 | | -0.003671 | | 5 6 | 2 1 | 112 | | 0.007267 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.509898 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.664220 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.226939 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.362561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.002256 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1203 % Double Excitation Contribution (+/-): 48.8737 % / 50.0060 % ||T1||/||T2|| : 0.1064 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 | | -0.036665 | | 5 6 | 2 1 | 112 | | 0.097508 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.538541 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.659491 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.350152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.021169 Printed all double excitations greater than 0.198877 ******************************************************************************* -------------------------- 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 0.2292751537 6.2388942975 2 0.7245285475 19.7154246764 3 0.8221906039 22.3729444174 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.577673558160882 @@ 3 2 -194.082420164402237 @@ 3 3 -193.984758107943208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1925 % Double Excitation Contribution : 3.8075 % ||T1||/||T2|| : 5.0264 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 | | 0.977763 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.085372 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.115295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0174 % Double Excitation Contribution : 99.9826 % ||T1||/||T2|| : 0.0132 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 | | 0.005682 | | 5 7 | 1 1 | 119 | | -0.009369 | | 5 7 | 2 1 | 120 | | 0.006205 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.429047 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.290400 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.783801 | | 8 1 1 6 | 7 15 3 1 | 23 126 | 84793 | -0.201038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.002635 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3782 % Double Excitation Contribution : 83.6218 % ||T1||/||T2|| : 0.4426 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 | | 0.401029 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.439815 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.695335 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.282843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.080940 Printed all double excitations greater than 0.182890 ******************************************************************************* -------------------------- 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 0.2148732820 5.8469994331 2 0.6809645111 18.5299869453 3 0.7222200012 19.6526059367 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.592075429872040 @@ 3 2 -194.125984200762218 @@ 3 3 -194.084728710677240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.2704 % / 0.8086 % ||T1||/||T2|| : 9.5746 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 | | 0.989013 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.044285 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.048760 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.033364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0127 % Double Excitation Contribution (+/-): 49.5088 % / 50.4785 % ||T1||/||T2|| : 0.0113 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 | | 0.006266 | | 3 1 | 1 3 | 31 | | -0.003984 | | 5 7 | 1 1 | 119 | | -0.003667 | | 5 7 | 2 1 | 120 | | 0.007266 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.227178 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.509661 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.664222 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.362801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.002255 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1203 % Double Excitation Contribution (+/-): 48.8737 % / 50.0060 % ||T1||/||T2|| : 0.1064 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 | | -0.036665 | | 5 7 | 2 1 | 120 | | 0.097508 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.538383 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.659491 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.350310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.021169 Printed all double excitations greater than 0.198877 ******************************************************************************* -------------------------- 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 0.5491385096 14.9428189704 2 0.5515539468 15.0085463592 3 0.6975997172 18.9826539290 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.257810202231923 @@ 4 2 -194.255394765065461 @@ 4 3 -194.109348994694216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5793 % Double Excitation Contribution : 3.4207 % ||T1||/||T2|| : 5.3135 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 | | 0.693170 | | 7 6 | 1 1 | 71 | | -0.693170 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.057206 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.057206 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.057206 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.057206 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.046697 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.046697 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.046697 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6627 % Double Excitation Contribution : 4.3373 % ||T1||/||T2|| : 4.6964 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 | | 0.690197 | | 7 6 | 1 1 | 71 | | 0.690197 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.069680 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056547 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.056547 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.069680 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.049154 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.062923 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.049154 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.062923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2920 % Double Excitation Contribution : 99.7080 % ||T1||/||T2|| : 0.0541 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 | | 0.038149 | | 7 6 | 1 1 | 71 | | 0.038149 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.707282 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.423876 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.423876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.010807 Printed all double excitations greater than 0.199708 ******************************************************************************* -------------------------- 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 0.5305985187 14.4383201531 2 0.5473475483 14.8940844344 3 0.6610397147 17.9878056561 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.276350193191973 @@ 4 2 -194.259601163529851 @@ 4 3 -194.145908997127435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1333 % Double Excitation Contribution (+/-): 0.1371 % / 0.7296 % ||T1||/||T2|| : 10.6951 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 | | 0.701708 | | 7 6 | 1 1 | 71 | | 0.701708 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.028203 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.021880 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021880 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.028203 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.026714 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.026714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8700 % Double Excitation Contribution (+/-): 0.1408 % / 0.9893 % ||T1||/||T2|| : 9.3538 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 | | -0.701361 | | 7 6 | 1 1 | 71 | | 0.701361 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.034587 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.034587 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.034749 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.034749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1249 % Double Excitation Contribution (+/-): 0.1222 % / 98.7529 % ||T1||/||T2|| : 0.1067 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 | | -0.074907 | | 7 6 | 1 1 | 71 | | 0.074907 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.719560 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.418867 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.418867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.021212 Printed all double excitations greater than 0.198872 ******************************************************************************* -------------------------- 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 0.2112427786 5.7482084089 2 0.2370361433 6.4500815682 3 0.8370706300 22.7778505225 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.595705933317390 @@ 5 2 -194.569912568531038 @@ 5 3 -193.969878081925486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7127 % Double Excitation Contribution : 3.2873 % ||T1||/||T2|| : 5.4240 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 | | -0.693890 | | 3 7 | 1 1 | 184 | | 0.693890 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042351 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.084559 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042351 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.084559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4258 % Double Excitation Contribution : 3.5742 % ||T1||/||T2|| : 5.1941 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 | | 0.692894 | | 3 7 | 1 1 | 184 | | 0.692894 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.058699 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.082684 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058699 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.082684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution : 99.8683 % ||T1||/||T2|| : 0.0363 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 | | 0.030598 | | 5 1 | 1 3 | 57 | | -0.016059 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.593465 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.317986 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.593465 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.317987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.007257 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- 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 0.1808416172 4.9209507263 2 0.2011551188 5.4737092225 3 0.7933954321 21.5893879338 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.626107094691662 @@ 5 2 -194.605793593113020 @@ 5 3 -194.013553279757815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2005 % Double Excitation Contribution (+/-): 0.2474 % / 0.5521 % ||T1||/||T2|| : 11.1390 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 | | 0.700660 | | 3 7 | 1 1 | 184 | | 0.700660 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.025143 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.021684 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.028789 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.021684 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028789 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1216 % Double Excitation Contribution (+/-): 0.1845 % / 0.6940 % ||T1||/||T2|| : 10.6226 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 | | -0.701883 | | 3 7 | 1 1 | 184 | | 0.701883 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.031575 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.028849 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.031575 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.028849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2484 % Double Excitation Contribution (+/-): 0.0390 % / 99.7127 % ||T1||/||T2|| : 0.0499 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 | | 0.041122 | | 1 5 | 2 2 | 143 | | 0.012870 | | 5 1 | 1 3 | 57 | | 0.022221 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.675797 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.675801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.009967 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- 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 0.2268667166 6.1733573902 2 0.3707826650 10.0895095562 3 0.8007203239 21.7887083781 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.580081995264266 @@ 6 2 -194.436166046858432 @@ 6 3 -194.006228387985715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7117 % Double Excitation Contribution : 3.2883 % ||T1||/||T2|| : 5.4232 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 | | 0.965524 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.041716 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.068298 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.095577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4882 % Double Excitation Contribution : 3.5118 % ||T1||/||T2|| : 5.2417 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 | | 0.963618 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.037778 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.101326 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.076267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8200 % Double Excitation Contribution : 99.1800 % ||T1||/||T2|| : 0.0909 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 | | 0.063993 | | 4 7 | 1 1 | 139 | | -0.064017 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.471248 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.471583 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.471655 | | 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.471512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.018110 Printed all double excitations greater than 0.199178 ******************************************************************************* -------------------------- 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 0.2075881255 5.6487602408 2 0.3663742026 9.9695491919 3 0.7555238729 20.5588503856 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.599360586361854 @@ 6 2 -194.440574509264991 @@ 6 3 -194.051424838964493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.2154 % / 0.6738 % ||T1||/||T2|| : 10.5574 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 | | 0.979310 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.026410 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.035637 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.041953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9172 % Double Excitation Contribution (+/-): 0.2743 % / 0.8085 % ||T1||/||T2|| : 9.5579 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 | | 0.977948 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.046560 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.030750 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.039254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1913 % Double Excitation Contribution (+/-): 11.2615 % / 88.5472 % ||T1||/||T2|| : 0.0438 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 | | 0.030300 | | 1 6 | 3 1 | 114 | | 0.019011 | | 2 5 | 1 2 | 97 | | -0.010528 | | 4 7 | 1 1 | 139 | | 0.019011 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.433042 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.244226 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.323546 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.744201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.008748 Printed all double excitations greater than 0.199809 ******************************************************************************* -------------------------- 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 0.2268667166 6.1733573892 2 0.3707826638 10.0895095234 3 0.8007203218 21.7887083205 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.580081995299338 @@ 7 2 -194.436166048063541 @@ 7 3 -194.006228390102365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7117 % Double Excitation Contribution : 3.2883 % ||T1||/||T2|| : 5.4232 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 | | 0.965524 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.041716 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.068298 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.095577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4882 % Double Excitation Contribution : 3.5118 % ||T1||/||T2|| : 5.2417 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 | | 0.963618 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.037778 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.076267 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.101326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8200 % Double Excitation Contribution : 99.1800 % ||T1||/||T2|| : 0.0909 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 | | 0.064005 | | 4 6 | 1 1 | 112 | | 0.064006 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.471520 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.471459 | | 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.471489 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.471532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.018110 Printed all double excitations greater than 0.199178 ******************************************************************************* -------------------------- 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 0.2075881239 5.6487601977 2 0.3663742006 9.9695491382 3 0.7555238752 20.5588504468 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.599360587946450 @@ 7 2 -194.440574511236775 @@ 7 3 -194.051424836715569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.2154 % / 0.6738 % ||T1||/||T2|| : 10.5574 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 | | 0.979310 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.026410 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.035637 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.041953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9172 % Double Excitation Contribution (+/-): 0.2743 % / 0.8085 % ||T1||/||T2|| : 9.5579 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 | | 0.977948 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.030749 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.039254 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.046560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1913 % Double Excitation Contribution (+/-): 11.2615 % / 88.5471 % ||T1||/||T2|| : 0.0438 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 | | 0.030301 | | 1 7 | 3 1 | 122 | | -0.018958 | | 3 5 | 1 2 | 97 | | -0.010526 | | 4 6 | 1 1 | 112 | | 0.019067 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.323547 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.244408 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.433221 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.744020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.008748 Printed all double excitations greater than 0.199809 ******************************************************************************* -------------------------- 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 0.2112427646 5.7482080297 2 0.2168197133 5.8999645238 3 0.7875436382 21.4301525222 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.595705947255396 @@ 8 2 -194.590128998542014 @@ 8 3 -194.019405073637699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7127 % Double Excitation Contribution : 3.2873 % ||T1||/||T2|| : 5.4240 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 | | 0.693913 | | 3 6 | 1 1 | 71 | | 0.693867 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.069023 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057880 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.057886 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.069028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9446 % Double Excitation Contribution : 3.0554 % ||T1||/||T2|| : 5.6329 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 | | 0.694657 | | 3 6 | 1 1 | 71 | | -0.694634 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.069341 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054383 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.054384 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0411 % Double Excitation Contribution : 99.9589 % ||T1||/||T2|| : 0.0203 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 | | 0.013547 | | 2 7 | 3 1 | 88 | | 0.004261 | | 3 6 | 1 1 | 71 | | -0.013547 | | 3 6 | 3 1 | 73 | | -0.004264 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.681010 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.681008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.004057 Printed all double excitations greater than 0.199959 ******************************************************************************* -------------------------- 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 0.2011551187 5.4737092217 2 0.2184052826 5.9431100575 3 0.7577979417 20.6207309448 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.605793593142295 @@ 8 2 -194.588543429304906 @@ 8 3 -194.049150770186230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1216 % Double Excitation Contribution (+/-): 0.1845 % / 0.6940 % ||T1||/||T2|| : 10.6226 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 | | 0.701883 | | 3 6 | 1 1 | 71 | | 0.701883 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.032212 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.028212 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.028212 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.2021 % / 0.7594 % ||T1||/||T2|| : 10.1488 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 | | 0.702168 | | 3 6 | 1 1 | 71 | | -0.702168 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.032023 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.029664 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.029664 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.032023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution (+/-): 97.3859 % / 2.5578 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.016478 | | 3 6 | 1 1 | 71 | | -0.016478 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.951365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.004746 Printed all double excitations greater than 0.199944 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 : -194.8069487118757763 Iter. 1: Coupled cluster CC3 energy : -194.8203203015111455 Iter. 2: Coupled cluster CC3 energy : -194.8199428656172927 Iter. 3: Coupled cluster CC3 energy : -194.8201840601255981 Iter. 4: Coupled cluster CC3 energy : -194.8202591365468948 Iter. 5: Coupled cluster CC3 energy : -194.8202292535581535 Iter. 6: Coupled cluster CC3 energy : -194.8202310171826639 Iter. 7: Coupled cluster CC3 energy : -194.8202314779825315 Iter. 8: Coupled cluster CC3 energy : -194.8202312420243913 Iter. 9: Coupled cluster CC3 energy : -194.8202312860998973 Iter. 10: Coupled cluster CC3 energy : -194.8202312723540217 Iter. 11: Coupled cluster CC3 energy : -194.8202312774967027 CC3 energy converged to within 0.10D-07 is -194.820231277497 Final 2-norm of the CC vector function: 9.67119555D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total RSTAR energy: -194.8069487119 Total CC3 energy: -194.8202312775 +--------------------------------------------+ ! 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= 0.697600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4683820955 12.7453251570 2 0.4761605784 12.9569884439 3 0.5164531518 14.0534051413 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.351849182024466 @@ 1 2 -194.344070699116969 @@ 1 3 -194.303778125652713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0050 % Double Excitation Contribution : 97.9950 % ||T1||/||T2|| : 0.1430 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 | | 0.099568 | | 7 7 | 1 1 | 183 | | -0.099568 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355382 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355382 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.478721 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234316 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.478721 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234316 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.232436 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.232436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.028320 Printed all double excitations greater than 0.197985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0048 % Double Excitation Contribution : 99.9952 % ||T1||/||T2|| : 0.0069 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 | | -0.002730 | | 2 2 | 1 1 | 82 | | 0.003120 | | 3 3 | 1 1 | 97 | | 0.003120 | | 6 6 | 1 1 | 168 | | -0.002365 | | 7 7 | 1 1 | 183 | | -0.002365 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.335269 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.335269 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.776964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9460 % Double Excitation Contribution : 99.0540 % ||T1||/||T2|| : 0.0977 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 | | -0.022391 | | 6 6 | 1 1 | 168 | | -0.066317 | | 7 7 | 1 1 | 183 | | -0.066317 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.264850 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.322688 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.264850 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457055 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.215506 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.457055 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.215506 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.237640 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.268268 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.237640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.019452 Printed all double excitations greater than 0.199052 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= 0.516453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481341 13.097953 2 0.490224 13.339669 3 0.530254 14.428953 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= 0.530254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480426 13.073048 2 0.489241 13.312929 3 0.529282 14.402485 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= 0.529282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480490 13.074792 2 0.489307 13.314715 3 0.529346 14.404233 Converged root to diff. -0.000064 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.290885437369212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6506 % Double Excitation Contribution : 97.3494 % ||T1||/||T2|| : 0.1650 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 | | 0.114543 | | 7 7 | 1 1 | 183 | | -0.114543 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355384 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355384 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.474922 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.236696 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.474922 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.236696 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229916 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.032562 Printed all double excitations greater than 0.197332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0134 % Double Excitation Contribution : 99.9866 % ||T1||/||T2|| : 0.0116 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 | | -0.003561 | | 2 2 | 1 1 | 82 | | 0.003026 | | 3 3 | 1 1 | 97 | | 0.003026 | | 6 6 | 1 1 | 168 | | -0.006720 | | 7 7 | 1 1 | 183 | | -0.006720 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.347657 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.347657 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.211953 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.211953 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.758187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.002317 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9958 % Double Excitation Contribution : 99.0042 % ||T1||/||T2|| : 0.1003 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 | | -0.022926 | | 6 6 | 1 1 | 168 | | -0.068058 | | 7 7 | 1 1 | 183 | | -0.068058 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.239335 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.299630 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.239335 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.456772 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.215293 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.456772 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.215293 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.248317 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.317594 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.248317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.019958 Printed all double excitations greater than 0.199002 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= 0.489307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483103 13.145913 2 0.492119 13.391238 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= 0.492119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482925 13.141047 2 0.491926 13.385982 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= 0.491926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482936 13.141363 2 0.491938 13.386316 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.328293190332118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8368 % Double Excitation Contribution : 97.1632 % ||T1||/||T2|| : 0.1709 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 | | 0.118512 | | 7 7 | 1 1 | 183 | | -0.118512 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355332 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355332 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.473952 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.237129 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.473952 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237129 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229361 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.033686 Printed all double excitations greater than 0.197143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0162 % Double Excitation Contribution : 99.9838 % ||T1||/||T2|| : 0.0127 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 | | -0.003734 | | 2 2 | 1 1 | 82 | | 0.003004 | | 3 3 | 1 1 | 97 | | 0.003004 | | 6 6 | 1 1 | 168 | | -0.007619 | | 7 7 | 1 1 | 183 | | -0.007619 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.349934 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.349934 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.214727 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.214727 | | 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.754248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.002544 Printed all double excitations greater than 0.199984 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483515 13.157101 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483480 13.156162 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.336751195672065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8658 % Double Excitation Contribution : 97.1342 % ||T1||/||T2|| : 0.1718 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 | | 0.119118 | | 7 7 | 1 1 | 183 | | -0.119118 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.355303 | | 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.355303 | | 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.473805 | | 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.237250 | | 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.473805 | | 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.237250 | | 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.229203 | | 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.229203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.033857 Printed all double excitations greater than 0.197113 -------------------------- 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= 0.729358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4755396206 12.9400913220 2 0.4901024188 13.3363652207 3 0.5102542460 13.8847243323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.344691656942302 @@ 1 2 -194.330128858678506 @@ 1 3 -194.309977031509248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6251 % Double Excitation Contribution (+/-): 62.1931 % / 0.1818 % ||T1||/||T2|| : 0.7767 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 | | 0.430295 | | 7 7 | 1 1 | 183 | | 0.430295 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.780931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.122679 Printed all double excitations greater than 0.157956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0281 % Double Excitation Contribution (+/-): 0.0478 % / 83.9241 % ||T1||/||T2|| : 0.4369 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 | | 0.281940 | | 7 7 | 1 1 | 183 | | -0.281940 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.291565 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.850791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.080070 Printed all double excitations greater than 0.183272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4842 % Double Excitation Contribution (+/-): 0.1366 % / 42.3792 % ||T1||/||T2|| : 1.1628 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 | | -0.533951 | | 7 7 | 1 1 | 183 | | 0.533951 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.568948 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.297043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.151637 Printed all double excitations greater than 0.130408 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= 0.510254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491358 13.370539 2 0.506176 13.773741 3 0.520875 14.173720 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= 0.520875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490767 13.354450 2 0.505504 13.755467 3 0.520590 14.165983 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= 0.520590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490783 13.354883 2 0.505518 13.755845 3 0.520598 14.166183 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.299633604199272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3297 % Double Excitation Contribution (+/-): 35.4533 % / 0.2170 % ||T1||/||T2|| : 1.3429 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 | | 0.562854 | | 7 7 | 1 1 | 183 | | 0.562854 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.588286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.160412 Printed all double excitations greater than 0.119449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9839 % Double Excitation Contribution (+/-): 0.0747 % / 66.9414 % ||T1||/||T2|| : 0.7016 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 | | 0.404556 | | 7 7 | 1 1 | 183 | | -0.404556 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.289471 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.748109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114863 Printed all double excitations greater than 0.163727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4136 % Double Excitation Contribution (+/-): 12.3078 % / 0.2787 % ||T1||/||T2|| : 2.6353 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 | | -0.656614 | | 7 7 | 1 1 | 183 | | -0.656614 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.339908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.186990 Printed all double excitations greater than 0.070955 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= 0.505518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491616 13.377555 2 0.506471 13.781785 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= 0.506471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491590 13.376845 2 0.506427 13.780568 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.313804703886746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2092 % Double Excitation Contribution (+/-): 33.5712 % / 0.2195 % ||T1||/||T2|| : 1.3998 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 | | 0.571029 | | 7 7 | 1 1 | 183 | | 0.571029 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.572296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.162738 Printed all double excitations greater than 0.116260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8813 % Double Excitation Contribution (+/-): 0.0777 % / 65.0410 % ||T1||/||T2|| : 0.7319 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 | | 0.416037 | | 7 7 | 1 1 | 183 | | -0.416037 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.289457 | | 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.735683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.118121 Printed all double excitations greater than 0.161392 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492354 13.397627 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492334 13.397095 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.327897075142232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9043 % Double Excitation Contribution (+/-): 31.8739 % / 0.2219 % ||T1||/||T2|| : 1.4545 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 | | 0.578303 | | 7 7 | 1 1 | 183 | | 0.578303 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.557482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.164808 Printed all double excitations greater than 0.113306 ******************************************************************************* -------------------------- 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= 0.822191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2288770704 6.2280618989 2 0.4557517874 12.4016369910 3 0.5862919198 15.9538146895 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.591354207118684 @@ 2 2 -194.364479490108295 @@ 2 3 -194.233939357672710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7213 % Double Excitation Contribution : 6.2787 % ||T1||/||T2|| : 3.8635 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 | | 0.964934 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.150174 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.118933 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.061701 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.053489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2388 % Double Excitation Contribution : 99.7612 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.047835 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.567751 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.758855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.009774 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9265 % Double Excitation Contribution : 99.0735 % ||T1||/||T2|| : 0.0967 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 | | -0.057319 | | 5 6 | 2 1 | 112 | | 0.076148 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.661227 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.491109 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.414799 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.244680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.019251 Printed all double excitations greater than 0.199071 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= 0.586292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228511 6.218102 2 0.478766 13.027896 3 0.605871 16.486578 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= 0.605871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228540 6.218880 2 0.477062 12.981520 3 0.604413 16.446907 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= 0.604413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228536 6.218777 2 0.477189 12.984984 3 0.604523 16.449896 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= 0.604523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228536 6.218785 2 0.477180 12.984723 3 0.604514 16.449671 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.215716954670455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0359 % Double Excitation Contribution : 5.9641 % ||T1||/||T2|| : 3.9708 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 | | 0.966570 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.146603 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.115040 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.058422 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1724 % Double Excitation Contribution : 99.8276 % ||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 | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.040270 | | 5 6 | 2 1 | 112 | | 0.008914 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.552983 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.763282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.008304 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9732 % Double Excitation Contribution : 99.0268 % ||T1||/||T2|| : 0.0991 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 | | -0.053207 | | 5 6 | 2 1 | 112 | | 0.081872 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.669510 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.492209 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.406684 | | 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.229382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.019730 Printed all double excitations greater than 0.199024 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= 0.477180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228371 6.214294 2 0.487709 13.271244 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= 0.487709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228385 6.214660 2 0.486886 13.248844 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= 0.486886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228383 6.214609 2 0.486949 13.250569 Converged root to diff. -0.000063 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.333281821845105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1709 % Double Excitation Contribution : 5.8291 % ||T1||/||T2|| : 4.0194 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 | | 0.967271 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.144977 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.113304 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.057041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1494 % Double Excitation Contribution : 99.8506 % ||T1||/||T2|| : 0.0387 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 | | -0.037299 | | 5 6 | 2 1 | 112 | | 0.008957 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.546310 | | 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.765107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.007730 Printed all double excitations greater than 0.199851 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228104 6.207029 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228104 6.207014 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 -194.592127711181718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 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 | | 0.968504 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.142015 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.110182 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.054587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 ******************************************************************************* -------------------------- 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= 0.722220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2160994394 5.8803648722 2 0.4439399611 12.0802208483 3 0.4820515528 13.1172900132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.604131838126875 @@ 2 2 -194.376291316371152 @@ 2 3 -194.338179724659994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2049 % Double Excitation Contribution (+/-): 0.4691 % / 1.3259 % ||T1||/||T2|| : 7.3965 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 | | 0.985287 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.064644 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.047773 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.060196 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.027908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1389 % Double Excitation Contribution (+/-): 81.7749 % / 18.0861 % ||T1||/||T2|| : 0.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.035441 | | 5 6 | 2 1 | 112 | | 0.010052 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.213420 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.291835 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.869045 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.215766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.007455 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5260 % Double Excitation Contribution (+/-): 17.7153 % / 81.7587 % ||T1||/||T2|| : 0.0727 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 | | -0.067127 | | 5 6 | 2 1 | 112 | | 0.024902 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.606947 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.404795 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.314422 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.493502 | | 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.201124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.014505 Printed all double excitations greater than 0.199473 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= 0.482052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215602 5.866837 2 0.462834 12.594358 3 0.500491 13.619052 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= 0.500491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215633 5.867670 2 0.461530 12.558879 3 0.499210 13.584185 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= 0.499210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215626 5.867473 2 0.461622 12.561361 3 0.499299 13.586622 Converged root to diff. -0.000090 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.320932090891915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2963 % Double Excitation Contribution (+/-): 0.4409 % / 1.2628 % ||T1||/||T2|| : 7.5958 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 | | 0.985761 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.062979 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.046031 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.058519 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.026171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0996 % Double Excitation Contribution (+/-): 78.5694 % / 21.3309 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.029367 | | 5 6 | 2 1 | 112 | | 0.010112 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.214622 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.317449 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.849875 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.235850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.006313 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4782 % Double Excitation Contribution (+/-): 20.9405 % / 78.5813 % ||T1||/||T2|| : 0.0693 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 | | -0.062374 | | 5 6 | 2 1 | 112 | | 0.027424 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.598959 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.438985 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.301023 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.484838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.013830 Printed all double excitations greater than 0.199521 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= 0.461622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215558 5.865625 2 0.464254 12.632997 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= 0.464254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215572 5.866023 2 0.464073 12.628061 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= 0.464073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215571 5.865996 2 0.464085 12.628401 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.356146064577388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3093 % Double Excitation Contribution (+/-): 0.4369 % / 1.2538 % ||T1||/||T2|| : 7.6254 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 | | 0.985828 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.062723 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.045765 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.058246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198302 Printed all double excitations greater than 0.026006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0951 % Double Excitation Contribution (+/-): 78.0870 % / 21.8179 % ||T1||/||T2|| : 0.0309 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 | | -0.028575 | | 5 6 | 2 1 | 112 | | 0.010134 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.214695 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.321189 | | 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.846978 | | 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.238732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.006167 Printed all double excitations greater than 0.199905 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215176 5.855244 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215174 5.855195 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.605056827583866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution (+/-): 0.4157 % / 1.2034 % ||T1||/||T2|| : 7.7949 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 | | 0.986198 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.061326 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.044356 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.056849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 ******************************************************************************* -------------------------- 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= 0.822191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2288770704 6.2280618989 2 0.4557517874 12.4016369910 3 0.5862919198 15.9538146896 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.591354207119451 @@ 3 2 -194.364479490106788 @@ 3 3 -194.233939357671431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7213 % Double Excitation Contribution : 6.2787 % ||T1||/||T2|| : 3.8635 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 | | 0.964934 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.118933 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.150174 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.053489 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.061701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2388 % Double Excitation Contribution : 99.7612 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.047835 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.567751 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.758855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.009774 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9265 % Double Excitation Contribution : 99.0735 % ||T1||/||T2|| : 0.0967 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 | | -0.057319 | | 5 7 | 2 1 | 120 | | 0.076148 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.491108 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.661227 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.244680 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.414799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.019251 Printed all double excitations greater than 0.199071 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= 0.586292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228511 6.218102 2 0.478766 13.027896 3 0.605871 16.486578 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= 0.605871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228540 6.218880 2 0.477062 12.981520 3 0.604413 16.446907 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= 0.604413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228536 6.218777 2 0.477189 12.984984 3 0.604523 16.449896 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= 0.604523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228536 6.218785 2 0.477180 12.984723 3 0.604514 16.449671 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.215716954670484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0359 % Double Excitation Contribution : 5.9641 % ||T1||/||T2|| : 3.9708 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 | | 0.966570 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.115040 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.146603 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.049135 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1724 % Double Excitation Contribution : 99.8276 % ||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 | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.040270 | | 5 7 | 2 1 | 120 | | 0.008914 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.552983 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.763282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.008304 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9732 % Double Excitation Contribution : 99.0268 % ||T1||/||T2|| : 0.0991 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 | | -0.053207 | | 5 7 | 2 1 | 120 | | 0.081872 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.492209 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.669510 | | 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.229382 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.406684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.019730 Printed all double excitations greater than 0.199024 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= 0.477180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228371 6.214294 2 0.487709 13.271244 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= 0.487709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228385 6.214660 2 0.486886 13.248844 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= 0.486886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228383 6.214609 2 0.486949 13.250569 Converged root to diff. -0.000063 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.333281821845162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1709 % Double Excitation Contribution : 5.8291 % ||T1||/||T2|| : 4.0194 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 | | 0.967271 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.113304 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.144977 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.057041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1494 % Double Excitation Contribution : 99.8506 % ||T1||/||T2|| : 0.0387 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 | | -0.037299 | | 5 7 | 2 1 | 120 | | 0.008957 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.546310 | | 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.765107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.007730 Printed all double excitations greater than 0.199851 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228104 6.207029 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228104 6.207014 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 -194.592127711181945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4082 % Double Excitation Contribution : 5.5918 % ||T1||/||T2|| : 4.1089 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 | | 0.968504 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.110182 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.142015 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.054587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 ******************************************************************************* -------------------------- 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= 0.722220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2160994398 5.8803648838 2 0.4439399626 12.0802208888 3 0.4820515520 13.1172899903 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.604131837703790 @@ 3 2 -194.376291314882621 @@ 3 3 -194.338179725502954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2049 % Double Excitation Contribution (+/-): 0.4691 % / 1.3259 % ||T1||/||T2|| : 7.3965 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 | | 0.985287 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.060196 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.064644 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.047773 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1389 % Double Excitation Contribution (+/-): 81.7749 % / 18.0861 % ||T1||/||T2|| : 0.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.035441 | | 5 7 | 2 1 | 120 | | 0.010052 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.291744 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.869045 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.215855 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.213420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.007455 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5260 % Double Excitation Contribution (+/-): 17.7153 % / 81.7588 % ||T1||/||T2|| : 0.0727 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 | | -0.067127 | | 5 7 | 2 1 | 120 | | 0.024902 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.314694 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.606674 | | 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.200851 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.404795 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.493775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.014505 Printed all double excitations greater than 0.199473 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= 0.482052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215602 5.866837 2 0.462834 12.594358 3 0.500491 13.619052 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= 0.500491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215633 5.867670 2 0.461530 12.558879 3 0.499210 13.584185 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= 0.499210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215626 5.867473 2 0.461622 12.561361 3 0.499299 13.586622 Converged root to diff. -0.000090 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.320932090687734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2963 % Double Excitation Contribution (+/-): 0.4409 % / 1.2628 % ||T1||/||T2|| : 7.5958 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 | | 0.985761 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.058519 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.062979 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.046031 | | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.026172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0996 % Double Excitation Contribution (+/-): 78.5694 % / 21.3309 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.029367 | | 5 7 | 2 1 | 120 | | 0.010112 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.317398 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.849875 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.235902 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.214621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.006313 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4782 % Double Excitation Contribution (+/-): 20.9405 % / 78.5813 % ||T1||/||T2|| : 0.0693 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 | | -0.062374 | | 5 7 | 2 1 | 120 | | 0.027425 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.301346 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.598636 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.438985 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.485158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.013830 Printed all double excitations greater than 0.199521 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= 0.461622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215558 5.865625 2 0.464254 12.632997 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= 0.464254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215572 5.866023 2 0.464073 12.628061 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= 0.464073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215571 5.865996 2 0.464085 12.628401 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.356146064243546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3093 % Double Excitation Contribution (+/-): 0.4369 % / 1.2538 % ||T1||/||T2|| : 7.6254 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 | | 0.985828 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.058246 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.062723 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.045765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198302 Printed all double excitations greater than 0.026006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0951 % Double Excitation Contribution (+/-): 78.0870 % / 21.8179 % ||T1||/||T2|| : 0.0309 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 | | -0.028575 | | 5 7 | 2 1 | 120 | | 0.010134 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.321183 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.846978 | | 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.238738 | | 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.214695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.006167 Printed all double excitations greater than 0.199905 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215176 5.855244 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215174 5.855195 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.605056827308232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution (+/-): 0.4157 % / 1.2034 % ||T1||/||T2|| : 7.7949 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 | | 0.986198 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.056849 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.061326 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.044356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 ******************************************************************************* -------------------------- 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= 0.697600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4683820863 12.7453249066 2 0.5331781154 14.5085145518 3 0.5444043461 14.8139958268 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.351849191225341 @@ 4 2 -194.287053162050029 @@ 4 3 -194.275826931416333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0950 % Double Excitation Contribution : 98.9050 % ||T1||/||T2|| : 0.1052 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 | | -0.073581 | | 7 6 | 1 1 | 71 | | -0.073581 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.707570 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.434408 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.434408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.020928 Printed all double excitations greater than 0.198902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8743 % Double Excitation Contribution : 46.1257 % ||T1||/||T2|| : 1.0807 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 | | 0.517462 | | 7 6 | 1 1 | 71 | | -0.517462 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.330070 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.330070 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.330070 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.330070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.146798 Printed all double excitations greater than 0.135832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5659 % Double Excitation Contribution : 21.4341 % ||T1||/||T2|| : 1.9145 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 | | 0.625368 | | 7 6 | 1 1 | 71 | | 0.625368 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.279678 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.214302 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.214302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.177275 Printed all double excitations greater than 0.092594 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= 0.544404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479479 13.047289 2 0.537724 14.632207 3 0.546165 14.861910 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= 0.546165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479360 13.044055 2 0.537683 14.631091 3 0.546149 14.861459 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.274082690424507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4154 % Double Excitation Contribution : 98.5846 % ||T1||/||T2|| : 0.1198 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 | | -0.083696 | | 7 6 | 1 1 | 71 | | -0.083696 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.704291 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433761 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.023794 Printed all double excitations greater than 0.198580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.3466 % Double Excitation Contribution : 33.6534 % ||T1||/||T2|| : 1.4041 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 | | 0.574314 | | 7 6 | 1 1 | 71 | | -0.574314 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.278627 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.278627 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.278627 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.278627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.162907 Printed all double excitations greater than 0.116023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1225 % Double Excitation Contribution : 16.8775 % ||T1||/||T2|| : 2.2192 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 | | 0.643281 | | 7 6 | 1 1 | 71 | | 0.643281 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.262897 | | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.176697 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.176697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.182343 Printed all double excitations greater than 0.082164 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= 0.537683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479931 13.059581 2 0.537874 14.636299 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= 0.537874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479918 13.059232 2 0.537870 14.636178 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.282361602655897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4347 % Double Excitation Contribution : 98.5653 % ||T1||/||T2|| : 0.1206 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 | | -0.084268 | | 7 6 | 1 1 | 71 | | -0.084268 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.704130 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433710 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.023956 Printed all double excitations greater than 0.198560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9143 % Double Excitation Contribution : 33.0857 % ||T1||/||T2|| : 1.4221 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 | | 0.576769 | | 7 6 | 1 1 | 71 | | -0.576769 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.276053 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.276053 | | 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.276053 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.276053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.163602 Printed all double excitations greater than 0.115040 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483705 13.162270 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483463 13.155698 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483478 13.156118 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.336752824283224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5793 % Double Excitation Contribution : 98.4207 % ||T1||/||T2|| : 0.1267 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 | | -0.088429 | | 7 6 | 1 1 | 71 | | -0.088429 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.702695 | | 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.433566 | | 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.433566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.025134 Printed all double excitations greater than 0.198414 ******************************************************************************* -------------------------- 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= 0.661040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4268714463 11.6157629330 2 0.4956143499 13.4863524964 3 0.5145160849 14.0006948695 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.393359831217907 @@ 4 2 -194.324616927548078 @@ 4 3 -194.305715192558552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3176 % Double Excitation Contribution (+/-): 0.0682 % / 98.6142 % ||T1||/||T2|| : 0.1155 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 | | 0.080520 | | 7 6 | 1 1 | 71 | | -0.080520 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.722494 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.430642 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.430642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.022957 Printed all double excitations greater than 0.198678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0472 % Double Excitation Contribution (+/-): 0.0542 % / 79.8986 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.315344 | | 7 6 | 1 1 | 71 | | -0.315344 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.269218 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.558810 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.269218 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.558810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.089548 Printed all double excitations greater than 0.178833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3228 % Double Excitation Contribution (+/-): 0.1387 % / 35.5386 % ||T1||/||T2|| : 1.3427 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 | | 0.564886 | | 7 6 | 1 1 | 71 | | 0.564886 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.402371 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.402371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.160403 Printed all double excitations greater than 0.119461 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= 0.514516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438028 11.919359 2 0.505907 13.766442 3 0.521554 14.192206 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= 0.521554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437526 11.905685 2 0.505461 13.754287 3 0.521268 14.184436 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= 0.521268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437546 11.906236 2 0.505478 13.754745 3 0.521276 14.184628 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.298955758342828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5318 % Double Excitation Contribution (+/-): 0.0716 % / 98.3966 % ||T1||/||T2|| : 0.1247 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 | | 0.086860 | | 7 6 | 1 1 | 71 | | -0.086860 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720917 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429688 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.024753 Printed all double excitations greater than 0.198462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9420 % Double Excitation Contribution (+/-): 0.0747 % / 66.9833 % ||T1||/||T2|| : 0.7009 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 | | -0.404299 | | 7 6 | 1 1 | 71 | | -0.404299 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.229370 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.518964 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.229370 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.518964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114790 Printed all double excitations greater than 0.163778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2366 % Double Excitation Contribution (+/-): 0.1377 % / 26.6258 % ||T1||/||T2|| : 1.6542 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 | | 0.602866 | | 7 6 | 1 1 | 71 | | 0.602866 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.357044 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.357044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.171157 Printed all double excitations greater than 0.103467 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= 0.505478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438668 11.936764 2 0.506475 13.781874 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= 0.506475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438598 11.934869 2 0.506428 13.780601 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.313803487213789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5548 % Double Excitation Contribution (+/-): 0.0720 % / 98.3732 % ||T1||/||T2|| : 0.1257 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 | | 0.087514 | | 7 6 | 1 1 | 71 | | -0.087514 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720816 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429516 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.024938 Printed all double excitations greater than 0.198439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8744 % Double Excitation Contribution (+/-): 0.0777 % / 65.0479 % ||T1||/||T2|| : 0.7318 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 | | -0.415995 | | 7 6 | 1 1 | 71 | | -0.415995 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.223144 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.512589 | | 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.223144 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.512589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.118109 Printed all double excitations greater than 0.161401 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443257 12.061625 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442947 12.053194 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442967 12.053752 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.377264040926292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6700 % Double Excitation Contribution (+/-): 0.0734 % / 98.2565 % ||T1||/||T2|| : 0.1303 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 | | 0.090717 | | 7 6 | 1 1 | 71 | | -0.090717 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.720002 | | 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.429133 | | 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.429133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.025846 Printed all double excitations greater than 0.198323 ******************************************************************************* -------------------------- 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= 0.837071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126667145 5.7869556768 2 0.2378563814 6.4724013798 3 0.5467007434 14.8764839761 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.607564563001773 @@ 5 2 -194.582374896142284 @@ 5 3 -194.273530534113178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1704 % Double Excitation Contribution : 4.8296 % ||T1||/||T2|| : 4.4391 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 | | -0.688312 | | 3 7 | 1 1 | 184 | | 0.688312 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.058541 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.106795 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058541 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.106795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4889 % Double Excitation Contribution : 5.5111 % ||T1||/||T2|| : 4.1407 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 | | 0.685926 | | 3 7 | 1 1 | 184 | | 0.685926 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.082733 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.106999 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.082733 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.106999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0802 % Double Excitation Contribution : 99.9198 % ||T1||/||T2|| : 0.0283 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 | | -0.019666 | | 3 7 | 1 1 | 184 | | 0.019666 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.612887 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.310104 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.612887 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.310104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.005665 Printed all double excitations greater than 0.199920 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= 0.546701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212035 5.769765 2 0.236948 6.447678 3 0.573596 15.608348 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= 0.573596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212086 5.771145 2 0.237018 6.449601 3 0.571415 15.548985 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= 0.571415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212081 5.771007 2 0.237011 6.449396 3 0.571594 15.553855 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= 0.571594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212081 5.771018 2 0.237012 6.449413 3 0.571579 15.553456 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.248652261115183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3584 % Double Excitation Contribution : 4.6416 % ||T1||/||T2|| : 4.5326 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 | | -0.688991 | | 3 7 | 1 1 | 184 | | 0.688991 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056371 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.104443 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.056371 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.104443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7555 % Double Excitation Contribution : 5.2445 % ||T1||/||T2|| : 4.2506 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 | | 0.686887 | | 3 7 | 1 1 | 184 | | 0.686887 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.079323 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.104067 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.079323 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.104067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0595 % Double Excitation Contribution : 99.9405 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.016856 | | 3 7 | 1 1 | 184 | | 0.016856 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.610290 | | 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.312730 | | 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.610290 | | 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.312730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.004877 Printed all double excitations greater than 0.199941 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= 0.237012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211558 5.756791 2 0.236308 6.430256 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= 0.236308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211557 5.756757 2 0.236306 6.430208 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 -194.583925463409372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5318 % Double Excitation Contribution : 4.4682 % ||T1||/||T2|| : 4.6239 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 | | -0.689619 | | 3 7 | 1 1 | 184 | | 0.689619 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054378 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.102157 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054378 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.102157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9932 % Double Excitation Contribution : 5.0068 % ||T1||/||T2|| : 4.3558 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 | | 0.687744 | | 3 7 | 1 1 | 184 | | 0.687744 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | 0.076254 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.101316 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.076254 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.101316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.044752 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211525 5.755882 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.608706510794804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5428 % Double Excitation Contribution : 4.4572 % ||T1||/||T2|| : 4.6298 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 | | -0.689659 | | 3 7 | 1 1 | 184 | | 0.689659 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054255 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.102005 | | 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054255 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.102005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042224 ******************************************************************************* -------------------------- 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= 0.793395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847313162 5.0267948197 2 0.2040479667 5.5524276181 3 0.5088430300 13.8463231927 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.635499961334460 @@ 5 2 -194.616183310834174 @@ 5 3 -194.311388247467789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8238 % Double Excitation Contribution (+/-): 0.3857 % / 0.7905 % ||T1||/||T2|| : 9.1663 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 | | 0.699317 | | 3 7 | 1 1 | 184 | | 0.699317 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.035016 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.029268 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.037008 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029268 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.037008 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.035016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2649 % / 1.0317 % ||T1||/||T2|| : 8.7250 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 | | -0.700368 | | 3 7 | 1 1 | 184 | | 0.700368 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.024325 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.042641 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.037270 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.042641 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.037270 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.024325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0767 % Double Excitation Contribution (+/-): 0.0334 % / 99.8899 % ||T1||/||T2|| : 0.0277 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 | | -0.019350 | | 3 7 | 1 1 | 184 | | 0.019350 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.689471 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.689471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.005540 Printed all double excitations greater than 0.199923 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= 0.508843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183837 5.002472 2 0.203271 5.531285 3 0.534295 14.538911 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= 0.534295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183904 5.004272 2 0.203328 5.532839 3 0.532295 14.484484 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= 0.532295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183905 5.004309 2 0.203330 5.532901 3 0.532454 14.488804 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= 0.532454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183906 5.004330 2 0.203331 5.532920 3 0.532441 14.488462 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.287790089276854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.3669 % / 0.7621 % ||T1||/||T2|| : 9.3579 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 | | 0.699485 | | 3 7 | 1 1 | 184 | | 0.699485 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.033739 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.028292 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.036075 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.028292 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036075 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.033739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7550 % Double Excitation Contribution (+/-): 0.2542 % / 0.9908 % ||T1||/||T2|| : 8.9062 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 | | -0.700552 | | 3 7 | 1 1 | 184 | | 0.700552 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023349 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.041330 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036312 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.041330 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036312 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution (+/-): 0.0366 % / 99.9021 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.017244 | | 3 7 | 1 1 | 184 | | 0.017244 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.688063 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.688063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.004949 Printed all double excitations greater than 0.199939 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= 0.203331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183148 4.983723 2 0.202674 5.515049 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= 0.202674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183146 4.983660 2 0.202672 5.514988 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.617559199832954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9137 % Double Excitation Contribution (+/-): 0.3503 % / 0.7360 % ||T1||/||T2|| : 9.5425 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 | | 0.699638 | | 3 7 | 1 1 | 184 | | 0.699638 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.032576 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027405 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035199 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.027405 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035199 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.032576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8020 % Double Excitation Contribution (+/-): 0.2446 % / 0.9534 % ||T1||/||T2|| : 9.0814 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 | | -0.700722 | | 3 7 | 1 1 | 184 | | 0.700722 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022466 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.040112 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035406 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.040112 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035406 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021891 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183115 4.982811 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.637116352411056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.3495 % / 0.7347 % ||T1||/||T2|| : 9.5516 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 | | 0.699646 | | 3 7 | 1 1 | 184 | | 0.699646 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.032526 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.027367 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035160 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.027367 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035160 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.032526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020825 ******************************************************************************* -------------------------- 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= 0.800720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262732536 6.1572084403 2 0.3678193981 10.0088749603 3 0.5004262174 13.6172900713 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.593958023890110 @@ 6 2 -194.452411879444185 @@ 6 3 -194.319805060063288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8653 % Double Excitation Contribution : 5.1347 % ||T1||/||T2|| : 4.2983 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 | | 0.958278 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.076860 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.046137 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.091125 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.119276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2656 % Double Excitation Contribution : 6.7344 % ||T1||/||T2|| : 3.7215 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 | | 0.950630 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.089059 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.114518 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.129252 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.100668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193148 Printed all double excitations greater than 0.051901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1198 % Double Excitation Contribution : 97.8802 % ||T1||/||T2|| : 0.1472 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 | | 0.141998 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.423141 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.265854 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.818474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.029119 Printed all double excitations greater than 0.197869 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= 0.500426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225954 6.148533 2 0.368387 10.024325 3 0.532808 14.498438 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= 0.532808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225984 6.149349 2 0.368353 10.023407 3 0.529803 14.416686 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= 0.529803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225980 6.149229 2 0.368357 10.023514 3 0.530085 14.424337 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= 0.530085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225980 6.149241 2 0.368358 10.023521 3 0.530060 14.423668 Converged root to diff. 0.000025 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.290171200477829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1424 % Double Excitation Contribution : 4.8576 % ||T1||/||T2|| : 4.4256 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 | | 0.959348 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.070570 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.088277 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.116868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0286 % Double Excitation Contribution : 5.9714 % ||T1||/||T2|| : 3.9682 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 | | 0.953853 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078395 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.094246 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.126316 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.098243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9779 % Double Excitation Contribution : 99.0221 % ||T1||/||T2|| : 0.0994 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 | | 0.093548 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.473143 | | 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.811438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.019778 Printed all double excitations greater than 0.199020 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= 0.368358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225845 6.145555 2 0.368488 10.027078 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= 0.368488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225845 6.145560 2 0.368488 10.027082 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 -194.451742799997987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2659 % Double Excitation Contribution : 4.7341 % ||T1||/||T2|| : 4.4859 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 | | 0.959830 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.067903 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.086872 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.115619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 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 | | 0.954996 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.074020 | | 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.086772 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.124862 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.096951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225740 6.142705 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225740 6.142702 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 -194.594491140710062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3553 % Double Excitation Contribution : 4.6447 % ||T1||/||T2|| : 4.5310 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 | | 0.960199 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.065952 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.085848 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.114700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043103 ******************************************************************************* -------------------------- 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= 0.755524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088127637 5.6820843411 2 0.3642037232 9.9104874416 3 0.4933313616 13.4242292246 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.611418513793240 @@ 6 2 -194.456027554336060 @@ 6 3 -194.326899915849253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6544 % Double Excitation Contribution (+/-): 0.3133 % / 1.0322 % ||T1||/||T2|| : 8.5626 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 | | 0.977851 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.026055 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.036662 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.046293 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.054316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5565 % Double Excitation Contribution (+/-): 0.8045 % / 1.6390 % ||T1||/||T2|| : 6.3187 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 | | 0.972991 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.049151 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.057856 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.059213 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.040815 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.051907 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.067337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3897 % Double Excitation Contribution (+/-): 81.6861 % / 16.9242 % ||T1||/||T2|| : 0.1187 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 | | 0.108799 | | 1 6 | 3 1 | 114 | | 0.028952 | | 4 7 | 1 1 | 139 | | 0.028952 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.204928 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.331717 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.889735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.023577 Printed all double excitations greater than 0.198605 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= 0.493331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208347 5.669403 2 0.364606 9.921438 3 0.519110 14.125714 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= 0.519110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208387 5.670504 2 0.364586 9.920898 3 0.516968 14.067405 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= 0.516968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208379 5.670284 2 0.364578 9.920679 3 0.517148 14.072311 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= 0.517148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208380 5.670303 2 0.364579 9.920698 3 0.517133 14.071898 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.303098511518698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7120 % Double Excitation Contribution (+/-): 0.3015 % / 0.9865 % ||T1||/||T2|| : 8.7544 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.023793 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.035393 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.045242 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.053038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8859 % Double Excitation Contribution (+/-): 0.6477 % / 1.4664 % ||T1||/||T2|| : 6.8046 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 | | 0.974247 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.043533 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.049731 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.058093 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.040020 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.050695 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.055520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7441 % Double Excitation Contribution (+/-): 26.8604 % / 71.3955 % ||T1||/||T2|| : 0.1332 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 | | -0.087586 | | 1 6 | 2 1 | 113 | | 0.097931 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.324858 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.274162 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.508050 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.691537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.026413 Printed all double excitations greater than 0.198248 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= 0.364579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208163 5.664409 2 0.364687 9.923641 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= 0.364687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208164 5.664419 2 0.364688 9.923652 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.455543765803355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7408 % Double Excitation Contribution (+/-): 0.2954 % / 0.9638 % ||T1||/||T2|| : 8.8551 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 | | 0.978093 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.022735 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.034729 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.044663 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.5907 % / 1.3915 % ||T1||/||T2|| : 7.0321 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 | | 0.974742 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.040810 | | 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.046122 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.057485 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.039507 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.050037 | | 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.050760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207969 5.659136 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207969 5.659120 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 -194.612262439171076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7652 % Double Excitation Contribution (+/-): 0.2902 % / 0.9445 % ||T1||/||T2|| : 8.9435 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 | | 0.978181 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | 0.034157 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.044159 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.051761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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= 0.800720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262732536 6.1572084399 2 0.3678193981 10.0088749605 3 0.5004262176 13.6172900765 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.593958023905543 @@ 7 2 -194.452411879435289 @@ 7 3 -194.319805059872635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8653 % Double Excitation Contribution : 5.1347 % ||T1||/||T2|| : 4.2983 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 | | 0.958278 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.046137 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.076860 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.091125 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.119276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2656 % Double Excitation Contribution : 6.7344 % ||T1||/||T2|| : 3.7215 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 | | 0.950630 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.114518 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.089059 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.100668 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.129252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193148 Printed all double excitations greater than 0.051901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1198 % Double Excitation Contribution : 97.8802 % ||T1||/||T2|| : 0.1472 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 | | 0.141998 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.265854 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.423141 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.818474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.029119 Printed all double excitations greater than 0.197869 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= 0.500426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225954 6.148533 2 0.368387 10.024325 3 0.532808 14.498438 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= 0.532808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225984 6.149349 2 0.368353 10.023407 3 0.529803 14.416686 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= 0.529803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225980 6.149229 2 0.368357 10.023514 3 0.530085 14.424337 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= 0.530085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225980 6.149241 2 0.368358 10.023521 3 0.530060 14.423668 Converged root to diff. 0.000025 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.290171200476095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1424 % Double Excitation Contribution : 4.8576 % ||T1||/||T2|| : 4.4256 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 | | 0.959348 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.070570 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.088277 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.116868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0286 % Double Excitation Contribution : 5.9714 % ||T1||/||T2|| : 3.9682 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 | | 0.953853 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.094246 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078395 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.098243 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.126316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9779 % Double Excitation Contribution : 99.0221 % ||T1||/||T2|| : 0.0994 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 | | 0.093548 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.473143 | | 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.811438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.019778 Printed all double excitations greater than 0.199020 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= 0.368358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225845 6.145555 2 0.368488 10.027078 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= 0.368488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225845 6.145560 2 0.368488 10.027082 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 -194.451742799997987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2659 % Double Excitation Contribution : 4.7341 % ||T1||/||T2|| : 4.4859 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 | | 0.959830 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.067903 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.086872 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.115619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 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 | | 0.954996 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.086772 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.074020 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.096951 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.124862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225740 6.142705 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225740 6.142702 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 -194.594491140710147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3553 % Double Excitation Contribution : 4.6447 % ||T1||/||T2|| : 4.5310 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 | | 0.960199 | +-----------------------------------------------------------------------------+ | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.065952 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.085848 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.114700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043103 ******************************************************************************* -------------------------- 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= 0.755524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088127636 5.6820843389 2 0.3642037231 9.9104874398 3 0.4933313613 13.4242292141 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.611418513872309 @@ 7 2 -194.456027554401629 @@ 7 3 -194.326899916235249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6544 % Double Excitation Contribution (+/-): 0.3133 % / 1.0322 % ||T1||/||T2|| : 8.5626 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 | | 0.977851 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.026055 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.036662 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.046293 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.054316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5565 % Double Excitation Contribution (+/-): 0.8045 % / 1.6390 % ||T1||/||T2|| : 6.3187 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 | | 0.972991 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.067337 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.057857 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.049150 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.040815 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.051907 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.059213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3897 % Double Excitation Contribution (+/-): 81.6861 % / 16.9242 % ||T1||/||T2|| : 0.1187 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 | | 0.108799 | | 1 7 | 3 1 | 122 | | -0.028954 | | 4 6 | 1 1 | 112 | | 0.028951 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.889735 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.331680 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.204965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.023577 Printed all double excitations greater than 0.198605 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= 0.493331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208347 5.669403 2 0.364606 9.921438 3 0.519110 14.125714 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= 0.519110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208387 5.670505 2 0.364586 9.920898 3 0.516968 14.067405 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= 0.516968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208379 5.670284 2 0.364578 9.920680 3 0.517148 14.072311 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= 0.517148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208380 5.670303 2 0.364579 9.920698 3 0.517133 14.071899 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.303098497719162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7120 % Double Excitation Contribution (+/-): 0.3015 % / 0.9865 % ||T1||/||T2|| : 8.7544 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.023793 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.035394 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.045242 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.053038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8859 % Double Excitation Contribution (+/-): 0.6477 % / 1.4664 % ||T1||/||T2|| : 6.8046 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 | | 0.974247 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.055520 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.049731 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.043533 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.040019 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.050695 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.058093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7441 % Double Excitation Contribution (+/-): 26.8619 % / 71.3940 % ||T1||/||T2|| : 0.1332 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 | | -0.087587 | | 1 7 | 2 1 | 121 | | 0.097929 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.508065 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.274170 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.324876 | | 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.691518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.026413 Printed all double excitations greater than 0.198248 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= 0.364579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208163 5.664409 2 0.364687 9.923641 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= 0.364687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208164 5.664419 2 0.364688 9.923652 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.455543768139819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7408 % Double Excitation Contribution (+/-): 0.2954 % / 0.9638 % ||T1||/||T2|| : 8.8551 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 | | 0.978093 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.022735 | | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.034729 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.044663 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.5907 % / 1.3915 % ||T1||/||T2|| : 7.0321 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 | | 0.974742 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.050760 | | 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.046122 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.040809 | | 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.039507 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.050037 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.057485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207969 5.659136 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207969 5.659120 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 -194.612262439192847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7652 % Double Excitation Contribution (+/-): 0.2902 % / 0.9445 % ||T1||/||T2|| : 8.9435 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 | | 0.978181 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | -0.034157 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.044159 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.051761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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= 0.787544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2125422421 5.7835686110 2 0.2184545778 5.9444514503 3 0.4912817337 13.3684560107 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.607689035384510 @@ 8 2 -194.601776699648298 @@ 8 3 -194.328949543810523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2105 % Double Excitation Contribution : 4.7895 % ||T1||/||T2|| : 4.4586 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 | | 0.688457 | | 3 6 | 1 1 | 71 | | 0.688457 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.088633 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.075756 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.075756 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.088633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5202 % Double Excitation Contribution : 4.4798 % ||T1||/||T2|| : 4.6176 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 | | 0.689488 | | 3 6 | 1 1 | 71 | | -0.689488 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.089615 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072605 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.072605 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.089615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2917 % Double Excitation Contribution : 99.7083 % ||T1||/||T2|| : 0.0541 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 | | 0.037887 | | 3 6 | 1 1 | 71 | | -0.037887 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.692801 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.692801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.010801 Printed all double excitations greater than 0.199708 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= 0.491282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211937 5.767102 2 0.217818 5.927136 3 0.523764 14.252344 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= 0.523764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211995 5.768690 2 0.217879 5.928787 3 0.520666 14.168034 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= 0.520666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211989 5.768503 2 0.217872 5.928588 3 0.520965 14.176186 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= 0.520965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211989 5.768521 2 0.217872 5.928607 3 0.520936 14.175400 Converged root to diff. 0.000029 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.299294890034304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3879 % Double Excitation Contribution : 4.6121 % ||T1||/||T2|| : 4.5477 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 | | 0.689098 | | 3 6 | 1 1 | 71 | | 0.689098 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.086421 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.073683 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.073683 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.086421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6896 % Double Excitation Contribution : 4.3104 % ||T1||/||T2|| : 4.7117 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 | | 0.690101 | | 3 6 | 1 1 | 71 | | -0.690101 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087360 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.070426 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.070425 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.087360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2232 % Double Excitation Contribution : 99.7768 % ||T1||/||T2|| : 0.0473 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 | | 0.033087 | | 3 6 | 1 1 | 71 | | -0.033087 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.691361 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.691361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.009449 Printed all double excitations greater than 0.199777 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= 0.217872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211535 5.756155 2 0.217391 5.915508 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= 0.217391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211534 5.756132 2 0.217390 5.915483 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 -194.602841256815992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 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 | | 0.689650 | | 3 6 | 1 1 | 71 | | 0.689650 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.084473 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.071841 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.071841 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.084473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8347 % Double Excitation Contribution : 4.1653 % ||T1||/||T2|| : 4.7966 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 | | 0.690627 | | 3 6 | 1 1 | 71 | | -0.690627 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.085374 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068528 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.068528 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.085374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040818 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211527 5.755933 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.608704627073138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5427 % Double Excitation Contribution : 4.4573 % ||T1||/||T2|| : 4.6298 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 | | 0.689659 | | 3 6 | 1 1 | 71 | | 0.689659 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.084447 | | 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.071817 | | 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.071817 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.084447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042225 ******************************************************************************* -------------------------- 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= 0.757798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2039355366 5.5493682394 2 0.2198607692 5.9827158639 3 0.4794148355 13.0455412847 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.616295740935414 @@ 8 2 -194.600370508277535 @@ 8 3 -194.340816441998214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.2632 % / 1.0254 % ||T1||/||T2|| : 8.7524 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 | | 0.700396 | | 3 6 | 1 1 | 71 | | 0.700396 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.024169 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.041854 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.024169 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.037713 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037713 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5380 % Double Excitation Contribution (+/-): 0.3083 % / 1.1537 % ||T1||/||T2|| : 8.2097 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 | | 0.700365 | | 3 6 | 1 1 | 71 | | -0.700365 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041838 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.039069 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.039069 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3742 % Double Excitation Contribution (+/-): 98.6426 % / 0.9833 % ||T1||/||T2|| : 0.0613 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 | | 0.043021 | | 3 6 | 1 1 | 71 | | -0.043021 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.972968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012234 Printed all double excitations greater than 0.199625 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= 0.479415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203210 5.529622 2 0.219324 5.968100 3 0.507240 13.802698 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= 0.507240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203271 5.531280 2 0.219372 5.969424 3 0.504793 13.736109 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= 0.504793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203260 5.530985 2 0.219362 5.969145 3 0.505011 13.742035 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= 0.505011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203261 5.531011 2 0.219363 5.969170 3 0.504991 13.741508 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.315240122919505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7590 % Double Excitation Contribution (+/-): 0.2534 % / 0.9876 % ||T1||/||T2|| : 8.9207 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 | | 0.700567 | | 3 6 | 1 1 | 71 | | 0.700567 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.023274 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.040816 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023274 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.036650 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.036650 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6016 % Double Excitation Contribution (+/-): 0.2928 % / 1.1055 % ||T1||/||T2|| : 8.3971 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 | | 0.700592 | | 3 6 | 1 1 | 71 | | -0.700592 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040757 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038081 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038081 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2928 % Double Excitation Contribution (+/-): 98.6690 % / 1.0382 % ||T1||/||T2|| : 0.0542 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 | | 0.038029 | | 3 6 | 1 1 | 71 | | -0.038029 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.971123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.010822 Printed all double excitations greater than 0.199707 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= 0.219363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202701 5.515786 2 0.218951 5.957960 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= 0.218951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202700 5.515747 2 0.218950 5.957922 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.601281657015733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8000 % Double Excitation Contribution (+/-): 0.2450 % / 0.9550 % ||T1||/||T2|| : 9.0738 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 | | 0.700715 | | 3 6 | 1 1 | 71 | | 0.700715 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022504 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.039896 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022504 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035713 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035713 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6545 % Double Excitation Contribution (+/-): 0.2806 % / 1.0649 % ||T1||/||T2|| : 8.5628 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 | | 0.700780 | | 3 6 | 1 1 | 71 | | -0.700780 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.039798 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037179 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037179 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023199 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202678 5.515152 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 -194.617553178343513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8019 % Double Excitation Contribution (+/-): 0.2446 % / 0.9535 % ||T1||/||T2|| : 9.0811 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 | | 0.700722 | | 3 6 | 1 1 | 71 | | 0.700722 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.022473 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.039858 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022473 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035675 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.035675 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021891 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -194.1846081588 Total MP2 energy: -194.8101396772 Total CC2 energy: -194.8121418514 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5551755 | 15.10709 | 121846.940 | 97.90 | | ^1Ag | 2 | 0.6804517 | 18.51603 | 149341.889 | 96.18 | | ^1Ag | 3 | 1.0951403 | 29.80028 | 240355.501 | 3.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5107755 | 13.89891 | 112102.268 | 99.39 | | ^3Ag | 2 | 0.5335497 | 14.51863 | 117100.620 | 99.27 | | ^3Ag | 3 | 1.1556044 | 31.44560 | 253625.845 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2204383 | 5.99843 | 48380.623 | 95.83 | | ^1B3u | 2 | 0.8660428 | 23.56622 | 190074.418 | 95.33 | | ^1B3u | 3 | 1.1926125 | 32.45264 | 261748.178 | 2.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2075125 | 5.64670 | 45543.727 | 98.72 | | ^3B3u | 2 | 0.8439413 | 22.96481 | 185223.700 | 98.71 | | ^3B3u | 3 | 1.1920652 | 32.43774 | 261628.075 | 15.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2204381 | 5.99842 | 48380.560 | 95.83 | | ^1B2u | 2 | 0.8660427 | 23.56622 | 190074.411 | 95.33 | | ^1B2u | 3 | 1.1926125 | 32.45264 | 261748.177 | 2.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2075126 | 5.64670 | 45543.744 | 98.72 | | ^3B2u | 2 | 0.8439412 | 22.96481 | 185223.680 | 98.71 | | ^3B2u | 3 | 1.1920651 | 32.43774 | 261628.036 | 15.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5519368 | 15.01896 | 121136.128 | 97.47 | | ^1B1g | 2 | 0.5551754 | 15.10709 | 121846.925 | 96.96 | | ^1B1g | 3 | 1.0968378 | 29.84648 | 240728.080 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5335497 | 14.51863 | 117100.620 | 99.27 | | ^3B1g | 2 | 0.5508277 | 14.98878 | 120892.706 | 99.12 | | ^3B1g | 3 | 1.0968358 | 29.84642 | 240727.631 | 0.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2085722 | 5.67554 | 45776.315 | 96.82 | | ^1B1u | 2 | 0.2323669 | 6.32303 | 50998.644 | 96.34 | | ^1B1u | 3 | 1.1539867 | 31.40157 | 253270.797 | 4.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1794208 | 4.88229 | 39378.315 | 99.13 | | ^3B1u | 2 | 0.1987281 | 5.40767 | 43615.785 | 99.05 | | ^3B1u | 3 | 1.1525774 | 31.36323 | 252961.502 | 76.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2237692 | 6.08907 | 49111.664 | 96.75 | | ^1B2g | 2 | 0.3656109 | 9.94878 | 80242.316 | 96.41 | | ^1B2g | 3 | 0.8933207 | 24.30849 | 196061.236 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2055731 | 5.59393 | 45118.087 | 99.05 | | ^3B2g | 2 | 0.3617638 | 9.84409 | 79397.983 | 98.81 | | ^3B2g | 3 | 0.8728950 | 23.75268 | 191578.314 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2237692 | 6.08907 | 49111.667 | 96.75 | | ^1B3g | 2 | 0.3656109 | 9.94878 | 80242.310 | 96.41 | | ^1B3g | 3 | 0.8933205 | 24.30849 | 196061.193 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2055737 | 5.59394 | 45118.203 | 99.05 | | ^3B3g | 2 | 0.3617640 | 9.84410 | 79398.010 | 98.81 | | ^3B3g | 3 | 0.8728956 | 23.75270 | 191578.443 | 99.43 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2085722 | 5.67554 | 45776.306 | 96.82 | | ^1Au | 2 | 0.2140895 | 5.82567 | 46987.210 | 97.01 | | ^1Au | 3 | 1.1569172 | 31.48132 | 253913.965 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1987279 | 5.40766 | 43615.731 | 99.05 | | ^3Au | 2 | 0.2152523 | 5.85731 | 47242.429 | 98.95 | | ^3Au | 3 | 1.1567432 | 31.47658 | 253875.786 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.2569663376 2 ^1Ag -194.1316901325 3 ^1Ag -193.7170016002 1 ^3Ag -194.3013663311 2 ^3Ag -194.2785921629 3 ^3Ag -193.6565374631 1 ^1B3u -194.5917035121 2 ^1B3u -193.9460990699 3 ^1B3u -193.6195293913 1 ^3B3u -194.6046293622 2 ^3B3u -193.9682005708 3 ^3B3u -193.6200766210 1 ^1B2u -194.5917037963 2 ^1B2u -193.9460991048 3 ^1B2u -193.6195293949 1 ^3B2u -194.6046292853 2 ^3B2u -193.9682006604 3 ^3B2u -193.6200767963 1 ^1B1g -194.2602050372 2 ^1B1g -194.2569664073 3 ^1B1g -193.7153040056 1 ^3B1g -194.2785921629 2 ^3B1g -194.2613141481 3 ^3B1g -193.7153060483 1 ^1B1u -194.6035696101 2 ^1B1u -194.5797749292 3 ^1B1u -193.6581551778 1 ^3B1u -194.6327210438 2 ^3B1u -194.6134137117 3 ^3B1u -193.6595644310 1 ^1B2g -194.5883726418 2 ^1B2g -194.4465309571 3 ^1B2g -193.9188211210 1 ^3B2g -194.6065687183 2 ^3B2g -194.4503780172 3 ^3B2g -193.9392468174 1 ^1B3g -194.5883726294 2 ^1B3g -194.4465309821 3 ^1B3g -193.9188213179 1 ^3B3g -194.6065681911 2 ^3B3g -194.4503778974 3 ^3B3g -193.9392462321 1 ^1Au -194.6035696531 2 ^1Au -194.5980523697 3 ^1Au -193.6552246926 1 ^3Au -194.6134139567 2 ^3Au -194.5968895030 3 ^3Au -193.6553986470 Total SCF energy: -194.1846081588 Total RSTAR energy: -194.8121418514 Total CCSD energy: -194.8069487119 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5515539 | 15.00855 | 121052.098 | 97.18 | | ^1Ag | 2 | 0.6897522 | 18.76911 | 151383.110 | 80.71 | | ^1Ag | 3 | 0.6975997 | 18.98265 | 153105.439 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5075242 | 13.81044 | 111388.690 | 99.34 | | ^3Ag | 2 | 0.5306001 | 14.43836 | 116453.259 | 99.13 | | ^3Ag | 3 | 0.7293584 | 19.84685 | 160075.655 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2292752 | 6.23889 | 50320.079 | 96.19 | | ^1B3u | 2 | 0.7245285 | 19.71542 | 159015.634 | 0.02 | | ^1B3u | 3 | 0.8221906 | 22.37294 | 180449.978 | 16.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2148733 | 5.84700 | 47159.233 | 98.92 | | ^3B3u | 2 | 0.6809645 | 18.52999 | 149454.435 | 0.01 | | ^3B3u | 3 | 0.7222200 | 19.65261 | 158508.968 | 1.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2292752 | 6.23889 | 50320.079 | 96.19 | | ^1B2u | 2 | 0.7245285 | 19.71542 | 159015.634 | 0.02 | | ^1B2u | 3 | 0.8221906 | 22.37294 | 180449.978 | 16.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2148733 | 5.84700 | 47159.234 | 98.92 | | ^3B2u | 2 | 0.6809645 | 18.52999 | 149454.434 | 0.01 | | ^3B2u | 3 | 0.7222200 | 19.65261 | 158508.967 | 1.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5491385 | 14.94282 | 120521.971 | 96.58 | | ^1B1g | 2 | 0.5515539 | 15.00855 | 121052.098 | 95.66 | | ^1B1g | 3 | 0.6975997 | 18.98265 | 153105.439 | 0.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5305985 | 14.43832 | 116452.913 | 99.13 | | ^3B1g | 2 | 0.5473475 | 14.89408 | 120128.900 | 98.87 | | ^3B1g | 3 | 0.6610397 | 17.98781 | 145081.446 | 1.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2112428 | 5.74821 | 46362.431 | 96.71 | | ^1B1u | 2 | 0.2370361 | 6.45008 | 52023.420 | 96.43 | | ^1B1u | 3 | 0.8370706 | 22.77785 | 183715.766 | 0.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1808416 | 4.92095 | 39690.147 | 99.20 | | ^3B1u | 2 | 0.2011551 | 5.47371 | 44148.445 | 99.12 | | ^3B1u | 3 | 0.7933954 | 21.58939 | 174130.168 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2268667 | 6.17336 | 49791.489 | 96.71 | | ^1B2g | 2 | 0.3707827 | 10.08951 | 81377.388 | 96.49 | | ^1B2g | 3 | 0.8007203 | 21.78871 | 175737.796 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2075881 | 5.64876 | 45560.327 | 99.11 | | ^3B2g | 2 | 0.3663742 | 9.96955 | 80409.842 | 98.92 | | ^3B2g | 3 | 0.7555239 | 20.55885 | 165818.322 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2268667 | 6.17336 | 49791.489 | 96.71 | | ^1B3g | 2 | 0.3707827 | 10.08951 | 81377.388 | 96.49 | | ^1B3g | 3 | 0.8007203 | 21.78871 | 175737.796 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2075881 | 5.64876 | 45560.327 | 99.11 | | ^3B3g | 2 | 0.3663742 | 9.96955 | 80409.842 | 98.92 | | ^3B3g | 3 | 0.7555239 | 20.55885 | 165818.322 | 0.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2112428 | 5.74821 | 46362.427 | 96.71 | | ^1Au | 2 | 0.2168197 | 5.89996 | 47586.426 | 96.94 | | ^1Au | 3 | 0.7875436 | 21.43015 | 172845.848 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2011551 | 5.47371 | 44148.445 | 99.12 | | ^3Au | 2 | 0.2184053 | 5.94311 | 47934.418 | 99.04 | | ^3Au | 3 | 0.7577979 | 20.62073 | 166317.422 | 0.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.2553947652 2 ^1Ag -194.1171965034 3 ^1Ag -194.1093489978 1 ^3Ag -194.2994244942 2 ^3Ag -194.2763486195 3 ^3Ag -194.0775903533 1 ^1B3u -194.5776735583 2 ^1B3u -194.0824201643 3 ^1B3u -193.9847581079 1 ^3B3u -194.5920754362 2 ^3B3u -194.1259841961 3 ^3B3u -194.0847287080 1 ^1B2u -194.5776735582 2 ^1B2u -194.0824201644 3 ^1B2u -193.9847581079 1 ^3B2u -194.5920754299 2 ^3B2u -194.1259842008 3 ^3B2u -194.0847287107 1 ^1B1g -194.2578102022 2 ^1B1g -194.2553947651 3 ^1B1g -194.1093489947 1 ^3B1g -194.2763501932 2 ^3B1g -194.2596011635 3 ^3B1g -194.1459089971 1 ^1B1u -194.5957059333 2 ^1B1u -194.5699125685 3 ^1B1u -193.9698780819 1 ^3B1u -194.6261070947 2 ^3B1u -194.6057935931 3 ^3B1u -194.0135532798 1 ^1B2g -194.5800819953 2 ^1B2g -194.4361660469 3 ^1B2g -194.0062283880 1 ^3B2g -194.5993605864 2 ^3B2g -194.4405745093 3 ^3B2g -194.0514248390 1 ^1B3g -194.5800819953 2 ^1B3g -194.4361660481 3 ^1B3g -194.0062283901 1 ^3B3g -194.5993605879 2 ^3B3g -194.4405745112 3 ^3B3g -194.0514248367 1 ^1Au -194.5957059473 2 ^1Au -194.5901289985 3 ^1Au -194.0194050736 1 ^3Au -194.6057935931 2 ^3Au -194.5885434293 3 ^3Au -194.0491507702 Total SCF energy: -194.1846081588 Total RSTAR energy: -194.8069487119 Total CC3 energy: -194.8202312775 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4834801 | 13.15616 | 106111.612 | 2.87 | | ^1Ag | 2 | 0.4919381 | 13.38632 | 107967.929 | 0.02 | | ^1Ag | 3 | 0.5293458 | 14.40423 | 116177.982 | 1.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4923342 | 13.39710 | 108054.867 | 67.90 | | ^3Ag | 2 | 0.5064266 | 13.78057 | 111147.785 | 34.88 | | ^3Ag | 3 | 0.5205977 | 14.16618 | 114257.981 | 87.41 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2281036 | 6.20701 | 50062.946 | 94.41 | | ^1B3u | 2 | 0.4869495 | 13.25057 | 106873.051 | 0.15 | | ^1B3u | 3 | 0.6045143 | 16.44967 | 132675.557 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2151744 | 5.85519 | 47225.333 | 98.38 | | ^3B3u | 2 | 0.4640852 | 12.62840 | 101854.930 | 0.10 | | ^3B3u | 3 | 0.4992992 | 13.58662 | 109583.504 | 0.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2281036 | 6.20701 | 50062.946 | 94.41 | | ^1B2u | 2 | 0.4869495 | 13.25057 | 106873.051 | 0.15 | | ^1B2u | 3 | 0.6045143 | 16.44967 | 132675.557 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2151745 | 5.85519 | 47225.333 | 98.38 | | ^3B2u | 2 | 0.4640852 | 12.62840 | 101854.930 | 0.10 | | ^3B2u | 3 | 0.4992992 | 13.58662 | 109583.504 | 0.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4834785 | 13.15612 | 106111.254 | 1.58 | | ^1B1g | 2 | 0.5378697 | 14.63618 | 118048.748 | 66.91 | | ^1B1g | 3 | 0.5461486 | 14.86146 | 119865.759 | 83.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4429672 | 12.05375 | 97220.070 | 1.67 | | ^3B1g | 2 | 0.5064278 | 13.78060 | 111148.052 | 34.87 | | ^3B1g | 3 | 0.5212755 | 14.18463 | 114406.751 | 73.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2115248 | 5.75588 | 46424.320 | 95.54 | | ^1B1u | 2 | 0.2363058 | 6.43021 | 51863.131 | 94.99 | | ^1B1u | 3 | 0.5715790 | 15.55346 | 125447.093 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1831149 | 4.98281 | 40189.080 | 98.92 | | ^3B1u | 2 | 0.2026721 | 5.51499 | 44481.379 | 98.80 | | ^3B1u | 3 | 0.5324412 | 14.48846 | 116857.332 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2257401 | 6.14270 | 49544.233 | 95.36 | | ^1B2g | 2 | 0.3684885 | 10.02708 | 80873.872 | 94.31 | | ^1B2g | 3 | 0.5300601 | 14.42367 | 116334.739 | 0.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2079688 | 5.65912 | 45643.884 | 98.77 | | ^3B2g | 2 | 0.3646875 | 9.92365 | 80039.656 | 98.02 | | ^3B2g | 3 | 0.5171328 | 14.07190 | 113497.522 | 1.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2257401 | 6.14270 | 49544.233 | 95.36 | | ^1B3g | 2 | 0.3684885 | 10.02708 | 80873.872 | 94.31 | | ^1B3g | 3 | 0.5300601 | 14.42367 | 116334.739 | 0.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2079688 | 5.65912 | 45643.884 | 98.77 | | ^3B3g | 2 | 0.3646875 | 9.92365 | 80039.656 | 98.02 | | ^3B3g | 3 | 0.5171328 | 14.07190 | 113497.525 | 1.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2115267 | 5.75593 | 46424.733 | 95.54 | | ^1Au | 2 | 0.2173900 | 5.91548 | 47711.594 | 95.83 | | ^1Au | 3 | 0.5209364 | 14.17540 | 114332.321 | 0.22 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2026781 | 5.51515 | 44482.701 | 98.80 | | ^3Au | 2 | 0.2189496 | 5.95792 | 48053.887 | 98.65 | | ^3Au | 3 | 0.5049912 | 13.74151 | 110832.746 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3367511957 2 ^1Ag -194.3282931903 3 ^1Ag -194.2908854374 1 ^3Ag -194.3278970751 2 ^3Ag -194.3138047039 3 ^3Ag -194.2996336042 1 ^1B3u -194.5921277112 2 ^1B3u -194.3332818218 3 ^1B3u -194.2157169547 1 ^3B3u -194.6050568276 2 ^3B3u -194.3561460646 3 ^3B3u -194.3209320909 1 ^1B2u -194.5921277112 2 ^1B2u -194.3332818218 3 ^1B2u -194.2157169547 1 ^3B2u -194.6050568273 2 ^3B2u -194.3561460642 3 ^3B2u -194.3209320907 1 ^1B1g -194.3367528243 2 ^1B1g -194.2823616027 3 ^1B1g -194.2740826904 1 ^3B1g -194.3772640409 2 ^3B1g -194.3138034872 3 ^3B1g -194.2989557583 1 ^1B1u -194.6087065108 2 ^1B1u -194.5839254634 3 ^1B1u -194.2486522611 1 ^3B1u -194.6371163524 2 ^3B1u -194.6175591998 3 ^3B1u -194.2877900893 1 ^1B2g -194.5944911407 2 ^1B2g -194.4517428000 3 ^1B2g -194.2901712005 1 ^3B2g -194.6122624392 2 ^3B2g -194.4555437658 3 ^3B2g -194.3030985115 1 ^1B3g -194.5944911407 2 ^1B3g -194.4517428000 3 ^1B3g -194.2901712005 1 ^3B3g -194.6122624392 2 ^3B3g -194.4555437681 3 ^3B3g -194.3030984977 1 ^1Au -194.6087046271 2 ^1Au -194.6028412568 3 ^1Au -194.2992948900 1 ^3Au -194.6175531783 2 ^3Au -194.6012816570 3 ^3Au -194.3152401229 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 245756.802 61570.618 Date and time (Linux) : Thu Jan 23 13:06:15 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 68 hours 16 minutes 0 seconds Total wall time used in DALTON: 17 hours 6 minutes 12 seconds Date and time (Linux) : Thu Jan 23 13:06:15 2020 Host name : nazare034.cluster