************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.70000000 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 0.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.213693 0.000000 1.000000 0.000000 IC 5.213693 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 96933.02 MHz ( 3.233338 cm-1) @ Nuclear repulsion energy : 57.857142857143 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 2.64 seconds Total CPU time used in HERMIT: 2.85 seconds Total wall time used in HERMIT: 0.73 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 -26.496021 -2.263869 -0.629950 Huckel EHT eigenvalues for symmetry : 2 -0.964625 Huckel EHT eigenvalues for symmetry : 3 -0.964625 Huckel EHT eigenvalues for symmetry : 5 -26.453360 -1.260442 -0.266759 Huckel EHT eigenvalues for symmetry : 6 -0.495375 Huckel EHT eigenvalues for symmetry : 7 -0.495375 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:36 2020 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -196.036401484 6.86D+00 -1.96D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.957717 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.073103581 1.73D+00 -1.04D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948343 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.163119712 5.55D-01 -9.00D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.965342 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.172913224 8.83D-02 -9.79D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960324 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.173466093 1.59D-02 -5.53D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.961020 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.173480875 2.04D-03 -1.48D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960906 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.173481170 3.81D-04 -2.95D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960915 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.173481176 1.97D-05 -6.18D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960912 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.173481176 1.13D-06 -1.98D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960912 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -197.173481176 2.25D-07 -1.14D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -197.173481176430 2.25D-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 -26.41963486 -2.76163670 -1.09095470 0.46946332 0.59295373 1.29704014 1.73052184 2.01188351 2.68233084 4.25627413 4.28023594 5.04904106 5.17441153 5.61462277 8.00593211 10.97779610 11.27301269 11.84538645 12.20148152 14.17589176 14.84295057 15.36424259 15.36906424 2 B3u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956 4.66697984 4.98889546 6.21994167 11.05274983 12.59014189 14.31260426 14.88997326 14.99612761 17.72020069 30.91097358 33.83449231 3 B2u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956 4.66697984 4.98889546 6.21994167 11.05274983 12.59014189 14.31260426 14.88997326 14.99612761 17.72020069 30.91097358 33.83449231 4 B1g 1.29704014 4.25627413 5.17441153 11.27301269 12.20148152 14.84295057 15.36424259 30.92170550 5 B1u -26.40717562 -1.24546930 0.40042737 1.06057012 1.47008958 1.96066422 2.23436535 2.84024642 4.13154927 5.22128842 5.76490647 5.91440339 6.47618172 7.16042955 10.23880783 11.72572063 12.37722409 14.03326145 14.45112393 15.13530282 16.37848787 18.46803768 6 B2g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018 5.02309549 5.68516470 8.64756535 12.71275151 14.18292232 14.83173860 15.38735658 16.27327585 22.76815828 32.08846950 37.72882916 7 B3g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018 5.02309549 5.68516470 8.64756535 12.71275151 14.18292232 14.83173860 15.38735658 16.27327585 22.76815828 32.08846950 37.72882916 8 Au 1.96066422 5.22128842 6.47618172 12.37722409 14.03326145 15.13530282 18.76438390 31.58177423 E(LUMO) : 0.40042737 au (symmetry 5) - E(HOMO) : -0.32829768 au (symmetry 7) ------------------------------------------ gap : 0.72872506 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.695 0.363 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.173481176430 @ Nuclear repulsion: 57.857142857143 @ Electronic energy: -255.030624033573 @ Final gradient norm: 0.000000225358 Date and time (Linux) : Wed Jan 22 20:04:37 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0165 0.0035 0.0847 0.0187 0.0000 -0.1117 2 F :s 0.0105 0.6590 0.2673 0.0775 0.0038 0.0000 -0.6840 3 F :s 0.0007 0.0115 -0.0314 -0.8346 -0.5366 0.0000 2.0189 4 F :s -0.0023 -0.1314 0.0812 0.0842 -0.0592 0.0000 -0.7779 5 F :s -0.0033 -0.1466 0.1851 2.8976 0.5923 -0.0000 -2.2942 6 F :pz -0.0177 -0.4590 0.7050 -0.2005 0.1033 -0.0000 0.2319 7 F :pz 0.0078 -0.0024 -0.0033 0.2085 -0.1473 -0.0000 0.0912 8 F :pz 0.0102 0.1779 -0.1226 -0.9744 1.1077 0.0000 -1.5610 9 F :pz 0.0042 0.1047 -0.1018 0.3456 -1.8688 0.0000 1.5568 10 F :dxx -0.0007 -0.0012 0.0022 -0.0307 -0.0094 0.0068 0.0534 11 F :dyy -0.0007 -0.0012 0.0022 -0.0307 -0.0094 -0.0068 0.0534 12 F :dzz 0.0002 0.0071 -0.0063 -0.0298 -0.0008 -0.0000 -0.0027 13 F :dxx -0.0002 -0.0087 0.0066 -0.0580 -0.0190 0.0244 0.1220 14 F :dyy -0.0002 -0.0087 0.0066 -0.0580 -0.0190 -0.0244 0.1220 15 F :dzz -0.0010 0.0253 -0.0189 -0.0628 -0.1194 0.0000 0.3129 16 F :dxx -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 0.2922 1.0488 17 F :dyy -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 -0.2922 1.0488 18 F :dzz -0.0003 0.0034 -0.0190 -0.5597 0.0367 -0.0000 -0.1375 22 F :fxxz -0.0004 -0.0061 0.0026 0.1019 -0.1025 -0.0005 0.0971 23 F :fyyz -0.0004 -0.0061 0.0026 0.1019 -0.1025 0.0005 0.0971 24 F :fzzz -0.0003 -0.0089 0.0046 0.1029 -0.1757 -0.0000 0.3325 25 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 -0.0057 0.0206 26 F :g500 -0.0002 0.0010 -0.0006 -0.0201 -0.0104 -0.0000 0.0413 27 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 -0.0034 0.0260 28 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 0.0057 0.0206 29 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 0.0034 0.0260 30 F :g500 0.0000 -0.0003 -0.0002 -0.0095 0.0078 -0.0000 -0.0179 Orbital 8 9 10 11 12 13 1 F :s -0.1956 -0.0485 -0.0000 0.1647 0.3680 0.0000 2 F :s -1.1166 -0.2179 -0.0000 0.4117 0.8113 0.0000 3 F :s 1.4355 -0.7592 0.0000 -4.8483 -3.8735 -0.0000 4 F :s -2.6584 -4.6658 -0.0000 4.9078 8.0691 0.0000 5 F :s -2.4921 0.8714 -0.0000 1.7992 2.1974 0.0000 6 F :pz -0.4556 0.1948 0.0000 0.0829 -0.3182 -0.0000 7 F :pz -0.3987 3.3680 0.0000 -0.1284 -0.1636 -0.0000 8 F :pz 2.3898 -12.4853 -0.0000 3.1026 -0.7800 0.0000 9 F :pz -0.6967 -0.5106 0.0000 -1.2333 0.4787 -0.0000 10 F :dxx 0.0572 0.0030 -0.0328 -0.0804 -0.1447 -0.0606 11 F :dyy 0.0572 0.0030 0.0328 -0.0804 -0.1447 0.0606 12 F :dzz 0.0808 0.0699 -0.0000 -0.0254 -0.1811 -0.0000 13 F :dxx 0.1185 0.0434 -0.0303 -0.2193 -0.3570 -0.0205 14 F :dyy 0.1185 0.0434 0.0303 -0.2193 -0.3570 0.0205 15 F :dzz -0.0071 -0.6020 0.0000 -0.9749 0.0235 -0.0000 16 F :dxx 0.7856 -0.6301 0.1762 -1.1671 -1.0115 0.1471 17 F :dyy 0.7856 -0.6301 -0.1762 -1.1671 -1.0115 -0.1471 18 F :dzz 1.5437 2.8068 0.0000 0.2385 -1.9116 -0.0000 19 F :fxxz -0.0147 0.0368 -0.0170 -0.0287 0.0233 0.0254 20 F :fyyz -0.0147 0.0368 0.0170 -0.0287 0.0233 -0.0254 21 F :fzzz -0.0130 0.0472 0.0000 -0.0158 0.0200 0.0000 22 F :fxxz -0.2376 1.3554 0.2406 -0.3160 0.1339 -0.2304 23 F :fyyz -0.2376 1.3554 -0.2406 -0.3160 0.1339 0.2304 24 F :fzzz -0.3683 0.8896 0.0000 -0.9180 0.4690 -0.0000 25 F :g500 0.0183 -0.0051 -0.0223 -0.0433 -0.0462 -0.0400 26 F :g500 0.0367 -0.0102 -0.0000 -0.0865 -0.0923 -0.0000 27 F :g500 0.0445 0.0217 -0.0171 -0.0447 -0.1129 -0.0448 28 F :g500 0.0183 -0.0051 0.0223 -0.0433 -0.0462 0.0400 29 F :g500 0.0445 0.0217 0.0171 -0.0447 -0.1129 0.0448 30 F :g500 0.0394 0.0871 -0.0000 0.0528 -0.1004 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794 2 F :px 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281 3 F :px -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602 4 F :px -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474 5 F :dxz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009 6 F :dxz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319 7 F :dxz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102 8 F :fxxx -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692 9 F :fxyy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692 10 F :fxzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777 11 F :fxxx 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414 12 F :fxyy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414 13 F :fxzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043 14 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057 15 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057 16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018 Orbital 8 9 10 11 1 F :px 0.0683 -0.0000 -1.3241 5.1061 2 F :px 0.8849 0.0000 0.6341 -2.5547 3 F :px -0.8032 0.0000 0.4595 -5.4621 4 F :px -0.0256 0.0000 0.3445 -1.0393 5 F :dxz -0.0061 0.0000 0.0436 -0.0223 6 F :dxz -0.2785 0.0000 -1.7177 -0.6354 7 F :dxz 0.7349 0.0000 -0.2331 -0.1199 8 F :fxxx -0.0212 0.0173 -0.0540 0.0275 9 F :fxyy -0.0212 -0.0519 -0.0540 0.0275 10 F :fxzz 0.0586 -0.0000 0.1623 0.0635 11 F :fxxx 0.3178 -0.0280 0.0027 0.5053 12 F :fxyy 0.3178 0.0840 0.0027 0.5053 13 F :fxzz -0.6934 -0.0000 0.0207 0.6226 14 F :g500 -0.0281 -0.1246 0.3335 0.1168 15 F :g500 -0.0281 0.3737 0.3335 0.1168 16 F :g500 0.0038 0.0000 0.1102 0.0516 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794 2 F :py 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281 3 F :py -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602 4 F :py -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474 5 F :dyz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009 6 F :dyz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319 7 F :dyz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102 8 F :fxxy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692 9 F :fyyy -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692 10 F :fyzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777 11 F :fxxy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414 12 F :fyyy 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414 13 F :fyzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043 14 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057 15 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057 16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018 Orbital 8 9 10 11 1 F :py 0.0683 -0.0000 -1.3241 5.1061 2 F :py 0.8849 0.0000 0.6341 -2.5547 3 F :py -0.8032 0.0000 0.4595 -5.4621 4 F :py -0.0256 0.0000 0.3445 -1.0393 5 F :dyz -0.0061 0.0000 0.0436 -0.0223 6 F :dyz -0.2785 -0.0000 -1.7177 -0.6354 7 F :dyz 0.7349 0.0000 -0.2331 -0.1199 8 F :fxxy -0.0212 -0.0519 -0.0540 0.0275 9 F :fyyy -0.0212 0.0173 -0.0540 0.0275 10 F :fyzz 0.0586 -0.0000 0.1623 0.0635 11 F :fxxy 0.3178 0.0840 0.0027 0.5053 12 F :fyyy 0.3178 -0.0280 0.0027 0.5053 13 F :fyzz -0.6934 0.0000 0.0207 0.6226 14 F :g500 -0.0281 0.3737 0.3335 0.1168 15 F :g500 -0.0281 -0.1246 0.3335 0.1168 16 F :g500 0.0038 0.0000 0.1102 0.0516 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0137 0.0656 0.1211 -0.0000 -0.0229 -0.1814 0.0137 2 F :dxy 0.0488 0.0605 0.0410 0.0000 0.3294 4.0277 -0.2856 3 F :dxy 0.5845 -0.3524 -0.2942 -0.0000 0.1060 0.0754 0.0076 4 F :fxyz -0.0056 0.0340 -0.0508 0.0000 -0.3207 0.0519 0.7563 5 F :fxyz -0.0009 -0.4813 0.4608 -0.0000 0.1480 -0.0599 -0.3594 6 F :g500 -0.0115 0.0445 0.0800 -0.1949 -0.1239 -0.4998 -0.0319 7 F :g500 -0.0115 0.0445 0.0800 0.1949 -0.1239 -0.4998 -0.0319 8 F :g500 -0.0068 0.0341 0.0897 -0.0000 0.2809 -0.5353 0.3067 Orbital 8 1 F :dxy -3.7802 2 F :dxy 15.3338 3 F :dxy -0.4227 4 F :fxyz -0.0188 5 F :fxyz 0.0200 6 F :g500 -1.6398 7 F :g500 -1.6398 8 F :g500 -1.6301 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7090 -0.0026 0.0295 0.0973 0.0242 -0.0000 0.0770 2 F :s 0.0093 0.6209 0.3052 0.2037 -0.2655 0.0000 0.2148 3 F :s -0.0002 0.0031 -0.3945 -1.5334 -0.5112 -0.0000 -1.3296 4 F :s 0.0023 0.0260 5.4130 -10.2586 18.1089 -0.0000 -26.5401 5 F :s -0.0042 0.1217 11.2704 26.8066 9.2897 -0.0000 12.8040 6 F :pz -0.0167 0.3429 0.0818 -0.1491 0.1781 0.0000 0.9329 7 F :pz 0.0121 -0.0013 0.4061 -0.6333 1.2422 -0.0000 -2.0012 8 F :pz -0.0011 -0.0703 -6.1071 7.1215 -18.1273 0.0000 25.6514 9 F :pz 0.0042 -0.0553 -3.9072 -5.4133 -3.0230 0.0000 -1.6735 10 F :dxx -0.0007 0.0027 -0.0125 -0.0377 -0.0259 -0.0024 -0.0295 11 F :dyy -0.0007 0.0027 -0.0125 -0.0377 -0.0259 0.0024 -0.0295 12 F :dzz 0.0003 -0.0013 -0.0056 -0.0357 0.0096 -0.0000 -0.0270 13 F :dxx 0.0002 0.0028 -0.0357 -0.0870 -0.0802 -0.0352 -0.0559 14 F :dyy 0.0002 0.0028 -0.0357 -0.0870 -0.0802 0.0352 -0.0559 15 F :dzz -0.0037 -0.0007 0.0866 -0.3379 0.3479 -0.0000 -0.6934 16 F :dxx 0.0006 0.0096 -0.2216 -1.9436 0.1240 -0.6194 -2.3733 17 F :dyy 0.0006 0.0096 -0.2216 -1.9436 0.1240 0.6194 -2.3733 18 F :dzz 0.0012 -0.0049 0.9083 -3.0602 3.6612 -0.0000 -6.2504 19 F :fxxz -0.0003 0.0001 0.0067 -0.0080 0.0201 -0.0055 -0.0318 20 F :fyyz -0.0003 0.0001 0.0067 -0.0080 0.0201 0.0055 -0.0318 21 F :fzzz -0.0002 0.0005 -0.0033 0.0117 -0.0128 -0.0000 0.0241 22 F :fxxz 0.0006 0.0035 0.2678 -0.3437 0.7894 0.0757 -1.1745 23 F :fyyz 0.0006 0.0035 0.2678 -0.3437 0.7894 -0.0757 -1.1745 24 F :fzzz 0.0008 0.0049 0.1668 -0.2380 0.4891 -0.0000 -0.8066 25 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 0.0088 -0.0061 26 F :g500 -0.0002 0.0008 -0.0125 -0.0279 -0.0237 0.0000 -0.0121 27 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 -0.0026 -0.0190 28 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 -0.0088 -0.0061 29 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 0.0026 -0.0190 30 F :g500 0.0002 -0.0002 0.0047 -0.0179 0.0200 -0.0000 -0.0355 Orbital 8 9 10 11 12 1 F :s -0.2149 -0.0247 -0.0000 -0.3568 0.0276 2 F :s -1.4009 -0.1783 -0.0000 -0.6629 -0.0791 3 F :s 3.3192 0.6283 0.0000 8.5624 -0.4456 4 F :s -12.2211 50.4629 0.0000 -15.2514 -10.3930 5 F :s -25.0395 -2.7356 -0.0000 -20.4156 8.6935 6 F :pz 0.2786 0.8001 -0.0000 -0.1104 0.3958 7 F :pz -0.3951 5.5055 0.0000 0.2852 -3.1320 8 F :pz 11.0144 -57.4551 -0.0000 2.3897 15.7842 9 F :pz 4.8966 -0.8941 -0.0000 3.4283 -1.5144 10 F :dxx 0.0783 -0.0109 -0.0480 0.1822 -0.0165 11 F :dyy 0.0783 -0.0109 0.0480 0.1822 -0.0165 12 F :dzz 0.0591 0.0356 0.0000 0.1375 -0.0183 13 F :dxx 0.2362 -0.0807 -0.0487 0.6272 0.0083 14 F :dyy 0.2362 -0.0807 0.0487 0.6272 0.0083 15 F :dzz 0.1820 1.3778 0.0000 1.0859 -0.2929 16 F :dxx 2.3800 2.6648 0.6069 3.1750 -1.8975 17 F :dyy 2.3800 2.6648 -0.6069 3.1750 -1.8975 18 F :dzz -0.1914 10.2308 0.0000 2.1167 -2.8054 19 F :fxxz -0.0071 0.0813 0.0213 -0.0000 -0.0421 20 F :fyyz -0.0071 0.0813 -0.0213 -0.0000 -0.0421 21 F :fzzz -0.0057 -0.0506 0.0000 -0.0181 0.0227 22 F :fxxz -0.3541 2.9767 -0.4875 0.3428 -0.5714 23 F :fyyz -0.3541 2.9767 0.4875 0.3428 -0.5714 24 F :fzzz -0.1880 2.1606 0.0000 0.1294 -1.2926 25 F :g500 0.0361 -0.0134 -0.0319 0.0785 -0.0040 26 F :g500 0.0723 -0.0267 0.0000 0.1570 -0.0080 27 F :g500 0.0511 0.0090 0.0145 0.1096 -0.0428 28 F :g500 0.0361 -0.0134 0.0319 0.0785 -0.0040 29 F :g500 0.0511 0.0090 -0.0145 0.1096 -0.0428 30 F :g500 0.0084 0.0675 0.0000 0.0502 -0.0042 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249 2 F :px 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383 3 F :px 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157 4 F :px 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647 5 F :dxz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293 6 F :dxz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838 7 F :dxz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364 8 F :fxxx 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660 9 F :fxyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660 10 F :fxzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372 11 F :fxxx 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618 12 F :fxyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618 13 F :fxzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173 14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152 15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152 16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918 Orbital 8 9 10 11 1 F :px -0.3499 -2.2519 0.0000 3.9020 2 F :px -1.1597 0.0971 0.0000 -1.5855 3 F :px -1.4176 1.7206 -0.0000 -7.5789 4 F :px -0.6888 0.0515 0.0000 -0.9140 5 F :dxz 0.3872 -0.0082 -0.0000 -0.0963 6 F :dxz 0.4010 1.2217 0.0000 2.0166 7 F :dxz 2.5521 1.1553 0.0000 1.2709 8 F :fxxx -0.0210 -0.0404 0.0198 -0.0453 9 F :fxyy -0.0210 -0.0404 -0.0593 -0.0453 10 F :fxzz -0.0411 -0.1938 -0.0000 0.1597 11 F :fxxx -0.2136 -0.2974 -0.0722 0.6743 12 F :fxyy -0.2136 -0.2974 0.2167 0.6743 13 F :fxzz -1.6786 -1.0884 0.0000 0.0823 14 F :g500 0.2242 -0.1676 0.1905 -0.2683 15 F :g500 0.2242 -0.1676 -0.5715 -0.2683 16 F :g500 0.2983 0.3483 -0.0000 -0.0423 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249 2 F :py 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383 3 F :py 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157 4 F :py 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647 5 F :dyz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293 6 F :dyz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838 7 F :dyz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364 8 F :fxxy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660 9 F :fyyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660 10 F :fyzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372 11 F :fxxy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618 12 F :fyyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618 13 F :fyzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173 14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152 15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152 16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918 Orbital 8 9 10 11 1 F :py -0.3499 -2.2519 0.0000 3.9020 2 F :py -1.1597 0.0971 0.0000 -1.5855 3 F :py -1.4176 1.7206 -0.0000 -7.5789 4 F :py -0.6888 0.0515 0.0000 -0.9140 5 F :dyz 0.3872 -0.0082 -0.0000 -0.0963 6 F :dyz 0.4010 1.2217 0.0000 2.0166 7 F :dyz 2.5521 1.1553 0.0000 1.2709 8 F :fxxy -0.0210 -0.0404 -0.0593 -0.0453 9 F :fyyy -0.0210 -0.0404 0.0198 -0.0453 10 F :fyzz -0.0411 -0.1938 -0.0000 0.1597 11 F :fxxy -0.2136 -0.2974 0.2167 0.6743 12 F :fyyy -0.2136 -0.2974 -0.0722 0.6743 13 F :fyzz -1.6786 -1.0884 0.0000 0.0823 14 F :g500 0.2242 -0.1676 -0.5715 -0.2683 15 F :g500 0.2242 -0.1676 0.1905 -0.2683 16 F :g500 0.2983 0.3483 -0.0000 -0.0423 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0048 0.0960 -0.1716 -0.0000 -0.0255 -0.2842 -0.1503 2 F :dxy 0.0704 0.0975 0.1115 0.0000 -1.6296 3.8474 1.0979 3 F :dxy 1.2388 -1.2138 -0.5644 0.0000 -0.7298 -0.2901 -0.2210 4 F :fxyz 0.0109 -0.0426 -0.0549 -0.0000 -0.2680 -0.3161 0.8544 5 F :fxyz -0.1513 0.9751 1.4453 0.0000 1.2105 0.8197 0.5708 6 F :g500 -0.0176 0.0638 -0.1035 -0.2149 0.2330 -0.4855 -0.1170 7 F :g500 -0.0176 0.0638 -0.1035 0.2149 0.2330 -0.4855 -0.1170 8 F :g500 0.0052 -0.0291 -0.1706 -0.0000 -0.4839 -0.7824 -0.8556 Orbital 8 1 F :dxy -3.7982 2 F :dxy 15.3038 3 F :dxy -0.4801 4 F :fxyz 0.0332 5 F :fxyz -0.0569 6 F :g500 -1.6239 7 F :g500 -1.6239 8 F :g500 -1.6253 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 20:04:37 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4196 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4072 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -197.7013747116609750 Iter. 1: Coupled cluster CC2 energy : -197.7013360496692087 Iter. 2: Coupled cluster CC2 energy : -197.7031097053374822 Iter. 3: Coupled cluster CC2 energy : -197.7033350005275452 Iter. 4: Coupled cluster CC2 energy : -197.7032810173569430 Iter. 5: Coupled cluster CC2 energy : -197.7032782550318757 Iter. 6: Coupled cluster CC2 energy : -197.7032796579473199 Iter. 7: Coupled cluster CC2 energy : -197.7032796601783673 CC2 energy converged to within 0.10D-07 is -197.703279660178 Final 2-norm of the CC vector function: 5.86329142D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total MP2 energy: -197.7013747117 Total CC2 energy: -197.7032796602 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6657395259 18.1156940236 2 0.7515581350 20.4509371688 3 1.1348433568 30.8806586000 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.037540134258023 @@ 1 2 -196.951721525132797 @@ 1 3 -196.568436303378945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5973 % Double Excitation Contribution : 2.4027 % ||T1||/||T2|| : 6.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696925 | | 7 7 | 1 1 | 128 | | -0.696925 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.056253 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4752 % Double Excitation Contribution : 3.5248 % ||T1||/||T2|| : 5.2317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685488 | | 7 7 | 1 1 | 128 | | 0.685488 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060385 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.100153 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.060385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0730 % Double Excitation Contribution : 3.9270 % ||T1||/||T2|| : 4.9462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.954357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.045243 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.070122 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.070122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039634 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6289501382 17.1146038584 2 0.6495030415 17.6738768067 3 1.0656702679 28.9983630998 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.074329522019440 @@ 1 2 -197.053776618719070 @@ 1 3 -196.637609392319661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.4005 % / 0.3875 % ||T1||/||T2|| : 11.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696798 | | 7 7 | 1 1 | 128 | | 0.696798 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.040308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2530 % / 0.6478 % ||T1||/||T2|| : 10.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701013 | | 7 7 | 1 1 | 128 | | -0.701013 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.046093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.3889 % / 0.7812 % ||T1||/||T2|| : 9.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.929500 | | 5 5 | 1 1 | 85 | | -0.299733 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.023504 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.032195 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.023504 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.032195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021634 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3803706285 10.3504113133 2 0.9939489953 27.0467279961 3 1.1314948752 30.7895417820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.322909031716307 @@ 2 2 -196.709330664882742 @@ 2 3 -196.571784784928440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2175 % Double Excitation Contribution : 3.7825 % ||T1||/||T2|| : 5.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.977531 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041081 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.081736 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040792 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.097337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution : 3.5451 % ||T1||/||T2|| : 5.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.972935 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.090270 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.070513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0292 % Double Excitation Contribution : 3.9708 % ||T1||/||T2|| : 4.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.972281 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.071908 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.068070 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039854 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683077482 10.0221636427 2 0.9717817168 26.4435256647 3 1.1216682501 30.5221457093 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.334971912019228 @@ 2 2 -196.731497943354185 @@ 2 3 -196.581611410089693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7402 % Double Excitation Contribution (+/-): 0.4034 % / 0.8564 % ||T1||/||T2|| : 8.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.987601 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035543 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.040736 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.043153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.3509 % / 0.7464 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.971111 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.034592 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.027295 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.034427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6532 % Double Excitation Contribution (+/-): 0.4168 % / 0.9300 % ||T1||/||T2|| : 8.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.972220 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.026661 | | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.036409 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.028685 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3803706285 10.3504113133 2 0.9939489953 27.0467279961 3 1.1314948752 30.7895417820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.322909031716222 @@ 3 2 -196.709330664882714 @@ 3 3 -196.571784784928440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2175 % Double Excitation Contribution : 3.7825 % ||T1||/||T2|| : 5.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.977531 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040792 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.081736 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041081 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.097337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution : 3.5451 % ||T1||/||T2|| : 5.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.972935 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.090270 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.070513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0292 % Double Excitation Contribution : 3.9708 % ||T1||/||T2|| : 4.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.972281 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.068070 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.071908 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039854 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683077482 10.0221636427 2 0.9717817168 26.4435256647 3 1.1216682501 30.5221457093 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.334971912019199 @@ 3 2 -196.731497943354071 @@ 3 3 -196.581611410089664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7402 % Double Excitation Contribution (+/-): 0.4034 % / 0.8564 % ||T1||/||T2|| : 8.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.987601 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.040736 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.043153 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.3509 % / 0.7464 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.971111 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.034592 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.034427 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.027295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6532 % Double Excitation Contribution (+/-): 0.4168 % / 0.9300 % ||T1||/||T2|| : 8.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.972220 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.028685 | | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.033678 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.026661 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.036409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023210 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 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 0.6643509465 18.0779088549 2 0.6657394676 18.1156924364 3 1.3083376890 35.6016795317 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.038928713700244 @@ 4 2 -197.037540192584913 @@ 4 3 -196.394941971181595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1513 % Double Excitation Contribution : 2.8487 % ||T1||/||T2|| : 5.8399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694953 | | 7 6 | 1 1 | 55 | | 0.694953 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051117 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051117 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051117 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8767 % Double Excitation Contribution : 3.1233 % ||T1||/||T2|| : 5.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.694347 | | 7 6 | 1 1 | 55 | | 0.694347 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058370 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053719 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.058370 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7032 % Double Excitation Contribution : 6.2968 % ||T1||/||T2|| : 3.8576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.682535 | | 3 2 | 1 1 | 17 | | 0.682535 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.060509 | | 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.055586 | | 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.055586 | | 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.060509 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.064200 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.051145 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.051145 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.064200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193601 Printed all double excitations greater than 0.050187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 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 0.6495027532 17.6738689638 2 0.6643587069 18.0781200271 3 1.3012146346 35.4078513608 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.053776906940612 @@ 4 2 -197.038920953262220 @@ 4 3 -196.402065025612615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2529 % / 0.6478 % ||T1||/||T2|| : 10.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701013 | | 7 6 | 1 1 | 55 | | 0.701013 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024216 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021884 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024216 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0003 % Double Excitation Contribution (+/-): 0.2629 % / 0.7368 % ||T1||/||T2|| : 9.9512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701598 | | 7 6 | 1 1 | 55 | | -0.701598 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028156 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023453 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028156 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0359 % Double Excitation Contribution (+/-): 0.5390 % / 1.4251 % ||T1||/||T2|| : 7.0651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.696532 | | 3 2 | 1 1 | 17 | | 0.696532 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.030749 | | 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | -0.028239 | | 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | -0.028239 | | 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.030749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028029 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4109939225 11.1837135330 2 0.4307667391 11.7217592437 3 1.0839394666 29.4954932860 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.292285737684068 @@ 5 2 -197.272512921036594 @@ 5 3 -196.619340193579404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8954 % Double Excitation Contribution : 3.1046 % ||T1||/||T2|| : 5.5866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694559 | | 3 7 | 1 1 | 129 | | -0.694559 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.043214 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063081 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043214 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.063081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5822 % Double Excitation Contribution : 3.4178 % ||T1||/||T2|| : 5.3159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693884 | | 3 7 | 1 1 | 129 | | 0.693884 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.051356 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064292 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051356 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.064292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4717 % Double Excitation Contribution : 4.5283 % ||T1||/||T2|| : 4.5917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.956010 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049816 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.081183 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.081183 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042559 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3839255490 10.4471456221 2 0.4022202183 10.9449688969 3 1.0569729269 28.7616964132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.319354111169332 @@ 5 2 -197.301059441889436 @@ 5 3 -196.646306733287531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0626 % Double Excitation Contribution (+/-): 0.3209 % / 0.6165 % ||T1||/||T2|| : 10.2802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699477 | | 3 7 | 1 1 | 129 | | 0.699477 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021652 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021190 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024869 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021190 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024869 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9836 % Double Excitation Contribution (+/-): 0.3062 % / 0.7101 % ||T1||/||T2|| : 9.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.701353 | | 3 7 | 1 1 | 129 | | 0.701353 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.025213 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025351 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.025213 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.025351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.4910 % / 0.9244 % ||T1||/||T2|| : 8.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.281974 | | 5 1 | 1 2 | 29 | | 0.935219 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.032300 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.038447 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.032300 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.038447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3839486399 10.4477739561 2 0.5274362866 14.3522714396 3 1.0915984632 29.7039051854 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.319331020318202 @@ 6 2 -197.175843373626833 @@ 6 3 -196.611681196968988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution : 3.0411 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.963300 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076546 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.062594 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5404 % Double Excitation Contribution : 3.4596 % ||T1||/||T2|| : 5.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.960802 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.084622 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.072001 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8810 % Double Excitation Contribution : 2.1190 % ||T1||/||T2|| : 6.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.698979 | | 4 7 | 1 1 | 109 | | 0.698974 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.030088 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029113 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678784400 10.0104815743 2 0.5246341769 14.2760221580 3 1.0720592703 29.1722166989 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.335401220145059 @@ 6 2 -197.178645483252922 @@ 6 3 -196.631220389918070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.3096 % / 0.6727 % ||T1||/||T2|| : 10.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976682 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033947 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026764 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.031283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8307 % Double Excitation Contribution (+/-): 0.3653 % / 0.8041 % ||T1||/||T2|| : 9.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.976286 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.039901 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.032482 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.036388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3416 % Double Excitation Contribution (+/-): 0.2056 % / 0.4527 % ||T1||/||T2|| : 12.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.700797 | | 4 7 | 1 1 | 109 | | -0.700797 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.004111 | | 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003773 | | 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.005820 | | 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.005820 | | 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.003979 | | 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003773 | | 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.003979 | | 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003292 | | 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.004111 | | 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003292 | | 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004305 | | 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007410 | | 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003419 | | 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005902 | | 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003386 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005100 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005870 | | 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004272 | | 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007378 | | 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005681 | | 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004280 | | 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003621 | | 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003621 | | 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003683 | | 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005585 | | 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005210 | | 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005681 | | 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004713 | | 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004313 | | 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004096 | | 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004743 | | 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | 0.003679 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.004276 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.004306 | | 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003850 | | 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004297 | | 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003514 | | 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004035 | | 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004643 | | 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.004262 | | 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.004281 | | 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003294 | | 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003527 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.003351 | | 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.004264 | | 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | -0.003634 | | 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003850 | | 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004310 | | 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003284 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | 0.005231 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.004590 | | 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003720 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007581 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003698 | | 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.004045 | | 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.004238 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004662 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | 0.003871 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | 0.004098 | | 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006187 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004183 | | 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.007714 | | 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007271 | | 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006312 | | 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.006716 | | 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | 0.004856 | | 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004781 | | 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003668 | | 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003427 | | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015162 | | 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005361 | | 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003817 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006071 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.008978 | | 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005105 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010214 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011854 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004383 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004806 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.004084 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004491 | | 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011930 | | 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004821 | | 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004520 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006071 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008978 | | 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004460 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003427 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005105 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.015086 | | 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005345 | | 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003788 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003989 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.006709 | | 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.006787 | | 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.007317 | | 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.005251 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.003268 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007200 | | 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004856 | | 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004781 | | 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003668 | | 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006187 | | 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.010214 | | 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004383 | | 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004084 | | 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.003484 | | 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | -0.003851 | | 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007596 | | 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003295 | | 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004460 | | 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005100 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005976 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005210 | | 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004096 | | 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004713 | | 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004313 | | 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004280 | | 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004743 | | 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003683 | | 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005585 | | 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003438 | | 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.004276 | | 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003850 | | 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003302 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.003542 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004292 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004490 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004662 | | 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003246 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3839487356 10.4477765605 2 0.5274364891 14.3522769525 3 1.0915983428 29.7039019080 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.319330924610341 @@ 7 2 -197.175843171033250 @@ 7 3 -196.611681317412263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9589 % Double Excitation Contribution : 3.0411 % ||T1||/||T2|| : 5.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.963300 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037969 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076545 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.062594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5404 % Double Excitation Contribution : 3.4596 % ||T1||/||T2|| : 5.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.960802 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.071999 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.084620 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8811 % Double Excitation Contribution : 2.1189 % ||T1||/||T2|| : 6.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.698977 | | 4 6 | 1 1 | 82 | | -0.698976 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030087 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.030089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029113 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678782251 10.0104757245 2 0.5246338758 14.2760139633 3 1.0720595662 29.1722247526 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.335401435122407 @@ 7 2 -197.178645784402022 @@ 7 3 -196.631220093949509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.3096 % / 0.6727 % ||T1||/||T2|| : 10.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976682 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026764 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033947 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.031283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8307 % Double Excitation Contribution (+/-): 0.3653 % / 0.8041 % ||T1||/||T2|| : 9.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.976285 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.032483 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.036389 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.039902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3416 % Double Excitation Contribution (+/-): 0.2056 % / 0.4527 % ||T1||/||T2|| : 12.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.700824 | | 4 6 | 1 1 | 82 | | -0.700769 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003773 | | 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003773 | | 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.005820 | | 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.005820 | | 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.003979 | | 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.003979 | | 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003292 | | 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.004110 | | 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003293 | | 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.004111 | | 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004272 | | 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003386 | | 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007378 | | 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005870 | | 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003419 | | 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004305 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005100 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005902 | | 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007410 | | 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005681 | | 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004713 | | 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004313 | | 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004097 | | 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004744 | | 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003621 | | 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003622 | | 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003683 | | 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005210 | | 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005585 | | 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005681 | | 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004280 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.003357 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004294 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004264 | | 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | -0.003634 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | -0.004276 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | -0.004262 | | 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003850 | | 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004310 | | 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003295 | | 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003527 | | 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | -0.004306 | | 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | -0.003679 | | 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004238 | | 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003514 | | 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004297 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007581 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003698 | | 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003850 | | 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | 0.004642 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | -0.003871 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.004098 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004662 | | 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003719 | | 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | -0.003284 | | 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004281 | | 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | 0.004045 | | 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004035 | | 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003302 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.005231 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004590 | | 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006187 | | 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004459 | | 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.010215 | | 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004383 | | 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004084 | | 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.003483 | | 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | -0.003851 | | 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007596 | | 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003295 | | 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006187 | | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015086 | | 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005345 | | 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003788 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010214 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011929 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004383 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004820 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.004084 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004520 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006071 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.008977 | | 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004459 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003427 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005105 | | 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.007316 | | 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | -0.005250 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003268 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007200 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006071 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008978 | | 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005105 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.003989 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.006709 | | 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.006786 | | 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.004855 | | 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004781 | | 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003668 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004182 | | 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006312 | | 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.006716 | | 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.007714 | | 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007271 | | 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004856 | | 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004781 | | 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003668 | | 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003428 | | 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011854 | | 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004806 | | 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004492 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.015163 | | 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005361 | | 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003817 | | 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005100 | | 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004712 | | 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004313 | | 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004280 | | 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004743 | | 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | -0.003683 | | 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004096 | | 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005585 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005976 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005210 | | 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | 0.004276 | | 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003850 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004662 | | 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003850 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.003540 | | 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004493 | | 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003246 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4109942426 11.1837222432 2 0.4159351356 11.3181707803 3 1.5260372512 41.5255859620 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.292285417586925 @@ 8 2 -197.287344524610916 @@ 8 3 -196.177242408947336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8954 % Double Excitation Contribution : 3.1046 % ||T1||/||T2|| : 5.5866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694555 | | 3 6 | 1 1 | 55 | | 0.694562 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055134 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051164 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055133 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.051163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9853 % Double Excitation Contribution : 3.0147 % ||T1||/||T2|| : 5.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694807 | | 3 6 | 1 1 | 55 | | -0.694804 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055242 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048762 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055242 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3083 % Double Excitation Contribution : 99.6917 % ||T1||/||T2|| : 0.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 71 | | -0.025675 | | 2 7 | 3 1 | 72 | | -0.028838 | | 3 6 | 2 1 | 56 | | -0.025679 | | 3 6 | 3 1 | 57 | | -0.028835 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.705986 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.705989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011106 Printed all double excitations greater than 0.199691 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022202183 10.9449688969 2 0.4173924902 11.3578274161 3 1.5264770224 41.5375527448 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.301059441889464 @@ 8 2 -197.285887170017588 @@ 8 3 -196.176802637756850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9836 % Double Excitation Contribution (+/-): 0.3062 % / 0.7101 % ||T1||/||T2|| : 9.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701353 | | 3 6 | 1 1 | 55 | | 0.701353 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026282 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024282 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026282 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.3241 % / 0.7583 % ||T1||/||T2|| : 9.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701741 | | 3 6 | 1 1 | 55 | | -0.701741 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026673 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025917 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026673 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0446 % Double Excitation Contribution (+/-): 99.9551 % / 0.0003 % ||T1||/||T2|| : 0.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 71 | | -0.012257 | | 2 7 | 3 1 | 72 | | 0.005820 | | 3 6 | 2 1 | 56 | | 0.012257 | | 3 6 | 3 1 | 57 | | -0.005820 | | 6 3 | 1 1 | 32 | | -0.005316 | | 7 2 | 1 1 | 17 | | 0.005316 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.999775 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004223 Printed all double excitations greater than 0.199955 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -197.7032796601783673 Iter. 1: Coupled cluster CCSD energy : -197.6982277225225459 Iter. 2: Coupled cluster CCSD energy : -197.7023353844771520 Iter. 3: Coupled cluster CCSD energy : -197.7029985792887032 Iter. 4: Coupled cluster CCSD energy : -197.7029539381822190 Iter. 5: Coupled cluster CCSD energy : -197.7029613035929856 Iter. 6: Coupled cluster CCSD energy : -197.7029605454468708 Iter. 7: Coupled cluster CCSD energy : -197.7029602650821687 Iter. 8: Coupled cluster CCSD energy : -197.7029602167177416 Iter. 9: Coupled cluster CCSD energy : -197.7029602008506117 Iter. 10: Coupled cluster CCSD energy : -197.7029601978198912 CCSD energy converged to within 0.10D-07 is -197.702960197820 Final 2-norm of the CC vector function: 1.74646437D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7032796602 Total CCSD energy: -197.7029601978 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6684455924 18.1893298386 2 0.7668043612 20.8658080874 3 1.1222229309 30.5372393408 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.034514605407111 @@ 1 2 -196.936155836588171 @@ 1 3 -196.580737266961023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5323 % Double Excitation Contribution : 2.4677 % ||T1||/||T2|| : 6.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696421 | | 7 7 | 1 1 | 128 | | -0.696421 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057157 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.057157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.031418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9967 % Double Excitation Contribution : 3.0033 % ||T1||/||T2|| : 5.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685309 | | 7 7 | 1 1 | 128 | | 0.685309 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.055784 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.082967 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7737 % Double Excitation Contribution : 67.2263 % ||T1||/||T2|| : 0.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.546990 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.220499 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.220496 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.433923 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.185377 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.433917 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.185374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.114497 Printed all double excitations greater than 0.163983 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6307275004 17.1629683465 2 0.6521152581 17.7449588385 3 1.0693738425 29.0991424920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.072232697370168 @@ 1 2 -197.050844939676267 @@ 1 3 -196.633586355332625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2846 % Double Excitation Contribution (+/-): 0.3593 % / 0.3561 % ||T1||/||T2|| : 11.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.696461 | | 7 7 | 1 1 | 128 | | 0.696461 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.037719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1631 % Double Excitation Contribution (+/-): 0.1939 % / 0.6430 % ||T1||/||T2|| : 10.8853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.700900 | | 7 7 | 1 1 | 128 | | -0.700900 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8647 % Double Excitation Contribution (+/-): 0.3143 % / 0.8211 % ||T1||/||T2|| : 9.3316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.922244 | | 5 5 | 1 1 | 85 | | -0.316280 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029375 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021310 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3912679948 10.6469437343 2 1.0002848530 27.2191354540 3 1.1370040379 30.9394537225 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.311692203066002 @@ 2 2 -196.702675344834660 @@ 2 3 -196.565956159959143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6538 % Double Excitation Contribution : 3.3462 % ||T1||/||T2|| : 5.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.979163 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037599 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.069546 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.041751 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2059 % Double Excitation Contribution : 3.7941 % ||T1||/||T2|| : 5.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.969448 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.086759 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.060563 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8928 % Double Excitation Contribution : 7.1072 % ||T1||/||T2|| : 3.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.954159 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.064162 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.058441 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.125239 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.105533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3781468748 10.2898998968 2 0.9776619512 26.6035349803 3 1.1086944518 30.1691106982 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.324813323061903 @@ 2 2 -196.725298246667847 @@ 2 3 -196.594265746063570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.2832 % / 0.7503 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.987892 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.028401 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.035606 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.039948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9879 % Double Excitation Contribution (+/-): 0.2673 % / 0.7448 % ||T1||/||T2|| : 9.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.968313 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.032854 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.021232 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.030967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5159 % Double Excitation Contribution (+/-): 53.1977 % / 43.2864 % ||T1||/||T2|| : 0.1909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.072934 | | 2 1 | 1 2 | 16 | | -0.169614 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.475887 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.689638 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.214519 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.326688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.037502 Printed all double excitations greater than 0.196453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3912679948 10.6469437343 2 1.0002848530 27.2191354540 3 1.1370040379 30.9394537225 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.311692203066002 @@ 3 2 -196.702675344834688 @@ 3 3 -196.565956159959029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6538 % Double Excitation Contribution : 3.3462 % ||T1||/||T2|| : 5.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.979163 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.041751 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.069546 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037599 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2059 % Double Excitation Contribution : 3.7941 % ||T1||/||T2|| : 5.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.969448 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.086759 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.060563 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8928 % Double Excitation Contribution : 7.1072 % ||T1||/||T2|| : 3.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.954159 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.058441 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.064162 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.125239 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.105533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3781468748 10.2898998968 2 0.9776619512 26.6035349803 3 1.1086944518 30.1691106982 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.324813323061875 @@ 3 2 -196.725298246667876 @@ 3 3 -196.594265746063627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.2832 % / 0.7503 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.987892 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.035606 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.039948 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.028401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9879 % Double Excitation Contribution (+/-): 0.2673 % / 0.7448 % ||T1||/||T2|| : 9.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.968313 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.032854 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.030967 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.021232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5159 % Double Excitation Contribution (+/-): 53.1977 % / 43.2864 % ||T1||/||T2|| : 0.1909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.072934 | | 3 1 | 1 2 | 16 | | -0.169614 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.214519 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.475887 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.689638 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.326688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.037502 Printed all double excitations greater than 0.196453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6673568828 18.1597045442 2 0.6684459994 18.1893409133 3 1.1095043184 30.1911482909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.035603314977351 @@ 4 2 -197.034514198417924 @@ 4 3 -196.593455879408651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1243 % Double Excitation Contribution : 2.8757 % ||T1||/||T2|| : 5.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.694565 | | 7 6 | 1 1 | 55 | | 0.694565 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051317 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051317 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051317 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.693762 | | 7 6 | 1 1 | 55 | | 0.693762 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060669 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053210 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060669 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2484 % Double Excitation Contribution : 99.7516 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.034969 | | 3 2 | 1 1 | 17 | | 0.034969 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.816423 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.319247 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.319247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.009967 Printed all double excitations greater than 0.199751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6521164080 17.7449901273 2 0.6670742302 18.1520131747 3 1.2002769799 32.6611980572 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.050843789835795 @@ 4 2 -197.035885967613979 @@ 4 3 -196.502683217964261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1631 % Double Excitation Contribution (+/-): 0.1939 % / 0.6429 % ||T1||/||T2|| : 10.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700900 | | 7 6 | 1 1 | 55 | | 0.700900 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024531 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020364 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024531 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0601 % Double Excitation Contribution (+/-): 0.1989 % / 0.7409 % ||T1||/||T2|| : 10.2663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701501 | | 7 6 | 1 1 | 55 | | -0.701501 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029225 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021098 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029225 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7712 % Double Excitation Contribution (+/-): 0.0257 % / 99.2031 % ||T1||/||T2|| : 0.0882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.061614 | | 3 2 | 1 1 | 17 | | -0.061614 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.429355 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.527723 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.527723 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.429355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.017564 Printed all double excitations greater than 0.199227 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160541891 11.3214103917 2 0.4376015964 11.9077451702 3 1.0960515365 29.8250794735 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.286906008721331 @@ 5 2 -197.265358601433405 @@ 5 3 -196.606908661322791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9609 % Double Excitation Contribution : 3.0391 % ||T1||/||T2|| : 5.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694607 | | 3 7 | 1 1 | 129 | | -0.694607 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037944 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064501 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037944 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7563 % Double Excitation Contribution : 3.2437 % ||T1||/||T2|| : 5.4616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694388 | | 3 7 | 1 1 | 129 | | 0.694388 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046434 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063708 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046434 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.063708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196730 Printed all double excitations greater than 0.036021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1738 % Double Excitation Contribution : 5.8262 % ||T1||/||T2|| : 4.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.941969 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.067815 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.067815 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051236 | | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.090211 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.090211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194086 Printed all double excitations greater than 0.048275 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3877040561 10.5499640303 2 0.4070395003 11.0761082317 3 1.0657823960 29.0014142616 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.315256141719630 @@ 5 2 -197.295920697503817 @@ 5 3 -196.637177801825374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1599 % Double Excitation Contribution (+/-): 0.2550 % / 0.5850 % ||T1||/||T2|| : 10.8646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699464 | | 3 7 | 1 1 | 129 | | 0.699464 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019659 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.019247 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024787 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.019247 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024787 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.2245 % / 0.6843 % ||T1||/||T2|| : 10.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.701510 | | 3 7 | 1 1 | 129 | | 0.701510 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024356 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024896 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024356 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3492 % / 0.9694 % ||T1||/||T2|| : 8.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.310353 | | 5 1 | 1 2 | 29 | | 0.923981 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.025981 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.033147 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.025981 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.033147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886293251 10.5751418817 2 0.5346050166 14.5473425068 3 1.0880452430 29.6072171439 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.314330872678482 @@ 6 2 -197.168355181237104 @@ 6 3 -196.614914954862172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9859 % Double Excitation Contribution : 3.0141 % ||T1||/||T2|| : 5.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961607 | | 1 6 | 2 1 | 83 | | 0.198310 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076920 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057020 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7578 % Double Excitation Contribution : 3.2422 % ||T1||/||T2|| : 5.4629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | -0.197390 | | 1 6 | 2 1 | 83 | | 0.959669 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.082275 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.063791 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2397 % Double Excitation Contribution : 2.7603 % ||T1||/||T2|| : 5.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.696639 | | 4 7 | 1 1 | 109 | | 0.696637 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.037325 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033229 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719902004 10.1223682653 2 0.5312486071 14.4560099588 3 1.0694787763 29.1019978874 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.330969997423693 @@ 6 2 -197.171711590720349 @@ 6 3 -196.633481421480440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.2405 % / 0.6594 % ||T1||/||T2|| : 10.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.975834 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.034644 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.022828 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9853 % Double Excitation Contribution (+/-): 0.2666 % / 0.7481 % ||T1||/||T2|| : 9.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975450 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.038292 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026393 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.032762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2305 % Double Excitation Contribution (+/-): 0.1965 % / 0.5730 % ||T1||/||T2|| : 11.3559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.700323 | | 4 7 | 1 1 | 109 | | -0.700323 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.017701 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.017670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017544 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3886293252 10.5751418823 2 0.5346050166 14.5473425081 3 1.0880452429 29.6072171435 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.314330872656569 @@ 7 2 -197.168355181187991 @@ 7 3 -196.614914954877861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9859 % Double Excitation Contribution : 3.0141 % ||T1||/||T2|| : 5.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961607 | | 1 7 | 2 1 | 91 | | 0.198310 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039275 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076920 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7578 % Double Excitation Contribution : 3.2422 % ||T1||/||T2|| : 5.4629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.197390 | | 1 7 | 2 1 | 91 | | 0.959669 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.063791 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.082275 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2397 % Double Excitation Contribution : 2.7603 % ||T1||/||T2|| : 5.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.696639 | | 4 6 | 1 1 | 82 | | -0.696637 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037325 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.037325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033229 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719902005 10.1223682690 2 0.5312486056 14.4560099168 3 1.0694787759 29.1019978765 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.330969997289941 @@ 7 2 -197.171711592264586 @@ 7 3 -196.633481421881811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.2405 % / 0.6594 % ||T1||/||T2|| : 10.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.975834 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.022828 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.034644 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9853 % Double Excitation Contribution (+/-): 0.2666 % / 0.7481 % ||T1||/||T2|| : 9.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975450 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026393 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.032762 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.038292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2305 % Double Excitation Contribution (+/-): 0.1965 % / 0.5730 % ||T1||/||T2|| : 11.3559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.700349 | | 4 6 | 1 1 | 82 | | -0.700297 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.017670 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.017702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017544 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4160544040 11.3214162392 2 0.4212081159 11.4616558729 3 1.1893459766 32.3637503265 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.286905793831778 @@ 8 2 -197.281752081964925 @@ 8 3 -196.513614221268114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9609 % Double Excitation Contribution : 3.0391 % ||T1||/||T2|| : 5.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694607 | | 3 6 | 1 1 | 55 | | 0.694607 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055266 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047178 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055266 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0898 % Double Excitation Contribution : 2.9102 % ||T1||/||T2|| : 5.7760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694985 | | 3 6 | 1 1 | 55 | | -0.694985 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055207 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044823 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055207 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0128 % Double Excitation Contribution : 99.9872 % ||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 | | +=============================================================================+ | 2 7 | 2 1 | 71 | | -0.004515 | | 2 7 | 3 1 | 72 | | -0.005633 | | 3 6 | 2 1 | 56 | | -0.004515 | | 3 6 | 3 1 | 57 | | -0.005633 | | 6 3 | 1 1 | 32 | | 0.002650 | | 7 2 | 1 1 | 17 | | 0.002650 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607414 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.288941 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.607419 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.288942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.002265 Printed all double excitations greater than 0.199987 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4070395003 11.0761082317 2 0.4227820533 11.5044848886 3 1.1421874183 31.0805006802 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.295920697503789 @@ 8 2 -197.280178144551911 @@ 8 3 -196.560772779481738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.2245 % / 0.6843 % ||T1||/||T2|| : 10.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701510 | | 3 6 | 1 1 | 55 | | 0.701510 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026275 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022977 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026275 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2390 % / 0.7237 % ||T1||/||T2|| : 10.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701972 | | 3 6 | 1 1 | 55 | | -0.701972 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026229 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023958 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026229 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.023958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0137 % Double Excitation Contribution (+/-): 82.6007 % / 17.3855 % ||T1||/||T2|| : 0.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.002910 | | 2 7 | 2 1 | 71 | | 0.002732 | | 2 7 | 3 1 | 72 | | 0.006617 | | 3 6 | 1 1 | 55 | | -0.002910 | | 3 6 | 2 1 | 56 | | -0.002732 | | 3 6 | 3 1 | 57 | | -0.006617 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.871068 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.256987 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.256987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.002343 Printed all double excitations greater than 0.199986 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -197.7029601978198912 Iter. 1: Coupled cluster CC3 energy : -197.7150093269312379 Iter. 2: Coupled cluster CC3 energy : -197.7147497769940401 Iter. 3: Coupled cluster CC3 energy : -197.7148571719500580 Iter. 4: Coupled cluster CC3 energy : -197.7148897145231388 Iter. 5: Coupled cluster CC3 energy : -197.7148837873392893 Iter. 6: Coupled cluster CC3 energy : -197.7148836880042779 Iter. 7: Coupled cluster CC3 energy : -197.7148838201542560 Iter. 8: Coupled cluster CC3 energy : -197.7148838039955479 Iter. 9: Coupled cluster CC3 energy : -197.7148838041776742 CC3 energy converged to within 0.10D-07 is -197.714883804178 Final 2-norm of the CC vector function: 9.13996019D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7029601978 Total CC3 energy: -197.7148838042 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.122223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6700636268 18.2333587945 2 0.7668983753 20.8683663396 3 0.8463033092 23.0290845044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.044820177359270 @@ 1 2 -196.947985428902655 @@ 1 3 -196.868580494993807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7794 % Double Excitation Contribution : 3.2206 % ||T1||/||T2|| : 5.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.693681 | | 7 7 | 1 1 | 128 | | -0.693681 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070555 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.070555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4926 % Double Excitation Contribution : 4.5074 % ||T1||/||T2|| : 4.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.680030 | | 7 7 | 1 1 | 128 | | 0.680030 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072330 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.115016 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.072330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0785 % Double Excitation Contribution : 99.9215 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.018381 | | 3 3 | 1 1 | 70 | | -0.018381 | | 6 6 | 1 1 | 113 | | 0.006996 | | 7 7 | 1 1 | 128 | | -0.006996 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237314 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.237314 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.573999 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.208388 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.573999 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.005604 Printed all double excitations greater than 0.199921 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= 0.846303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669755 18.224955 2 0.766140 20.847728 3 0.867774 23.613328 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= 0.867774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669775 18.225500 2 0.766193 20.849178 3 0.866261 23.572169 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= 0.866261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669772 18.225412 2 0.766187 20.848997 3 0.866363 23.574934 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= 0.866363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669772 18.225418 2 0.766187 20.849009 3 0.866356 23.574749 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.848527706444031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8482 % Double Excitation Contribution : 3.1518 % ||T1||/||T2|| : 5.5433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.693930 | | 7 7 | 1 1 | 128 | | -0.693930 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.069342 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.069342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6700 % Double Excitation Contribution : 4.3300 % ||T1||/||T2|| : 4.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.680747 | | 7 7 | 1 1 | 128 | | 0.680747 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070656 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.111406 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0829 % Double Excitation Contribution : 99.9171 % ||T1||/||T2|| : 0.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.019260 | | 3 3 | 1 1 | 70 | | -0.019260 | | 6 6 | 1 1 | 113 | | 0.006117 | | 7 7 | 1 1 | 128 | | -0.006117 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.238028 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.238028 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.571526 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.214826 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.571526 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.214826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.005757 Printed all double excitations greater than 0.199917 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= 0.766187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669677 18.222835 2 0.765958 20.842778 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= 0.765958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669676 18.222823 2 0.765957 20.842752 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.948926727379103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8711 % Double Excitation Contribution : 3.1289 % ||T1||/||T2|| : 5.5642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.694013 | | 7 7 | 1 1 | 128 | | -0.694013 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068921 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7278 % Double Excitation Contribution : 4.2722 % ||T1||/||T2|| : 4.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.680982 | | 7 7 | 1 1 | 128 | | 0.680982 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070078 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.110178 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041339 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669588 18.220428 Converged root to diff. 0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.045295393326313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8920 % Double Excitation Contribution : 3.1080 % ||T1||/||T2|| : 5.5834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.694089 | | 7 7 | 1 1 | 128 | | -0.694089 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068546 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035259 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.069374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6347236591 17.2717093549 2 0.6549707975 17.8226620167 3 0.9237668001 25.1369733192 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.080160145080129 @@ 1 2 -197.059913006690948 @@ 1 3 -196.791117004031520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.5274 % / 0.4183 % ||T1||/||T2|| : 10.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695732 | | 7 7 | 1 1 | 128 | | 0.695732 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.049569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8781 % Double Excitation Contribution (+/-): 0.2423 % / 0.8797 % ||T1||/||T2|| : 9.3879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699845 | | 7 7 | 1 1 | 128 | | -0.699845 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9888 % Double Excitation Contribution (+/-): 98.7984 % / 0.2128 % ||T1||/||T2|| : 0.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.055390 | | 3 3 | 1 1 | 70 | | 0.055390 | | 6 6 | 1 1 | 113 | | 0.041133 | | 7 7 | 1 1 | 128 | | 0.041133 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.981412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.019888 Printed all double excitations greater than 0.199009 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= 0.923767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634430 17.263724 2 0.654731 17.816137 3 0.937087 25.499447 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= 0.937087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634473 17.264900 2 0.654748 17.816595 3 0.935934 25.468050 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= 0.935934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634470 17.264797 2 0.654744 17.816492 3 0.936033 25.470761 Converged root to diff. -0.000100 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.778850514223166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0669 % Double Excitation Contribution (+/-): 0.5170 % / 0.4160 % ||T1||/||T2|| : 10.3041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695775 | | 7 7 | 1 1 | 128 | | 0.695775 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.048881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8926 % Double Excitation Contribution (+/-): 0.2404 % / 0.8670 % ||T1||/||T2|| : 9.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699897 | | 7 7 | 1 1 | 128 | | -0.699897 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0251 % Double Excitation Contribution (+/-): 98.7564 % / 0.2185 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.057874 | | 3 3 | 1 1 | 70 | | 0.057874 | | 6 6 | 1 1 | 113 | | 0.039133 | | 7 7 | 1 1 | 128 | | 0.039133 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.980800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.020250 Printed all double excitations greater than 0.198972 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= 0.654744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633973 17.251270 2 0.654351 17.805785 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= 0.654351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633971 17.251240 2 0.654350 17.805756 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.060534296063224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.5008 % / 0.4123 % ||T1||/||T2|| : 10.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695838 | | 7 7 | 1 1 | 128 | | 0.695838 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9182 % Double Excitation Contribution (+/-): 0.2369 % / 0.8449 % ||T1||/||T2|| : 9.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699991 | | 7 7 | 1 1 | 128 | | -0.699991 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.055929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633940 17.250377 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.080944097065554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0881 % Double Excitation Contribution (+/-): 0.5000 % / 0.4119 % ||T1||/||T2|| : 10.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695844 | | 7 7 | 1 1 | 128 | | 0.695844 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.137004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3941535948 10.7254649071 2 0.8524731057 23.1969732084 3 0.9793910870 26.6505871599 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.320730209332112 @@ 2 2 -196.862410698457921 @@ 2 3 -196.735492717187100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9263 % Double Excitation Contribution : 5.0737 % ||T1||/||T2|| : 4.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970231 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047320 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.100470 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049952 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.121823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1612 % Double Excitation Contribution : 99.8388 % ||T1||/||T2|| : 0.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.037291 | | 1 2 | 2 1 | 32 | | 0.009962 | | 5 6 | 1 1 | 81 | | 0.008145 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.588434 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.745194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.008030 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6462 % Double Excitation Contribution : 69.3538 % ||T1||/||T2|| : 0.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.537976 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.570698 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.394626 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.343126 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.167053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.110718 Printed all double excitations greater than 0.166558 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= 0.979391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393687 10.712773 2 0.867613 23.608955 3 0.986857 26.853743 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= 0.986857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393705 10.713268 2 0.866941 23.590664 3 0.986583 26.846300 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= 0.986583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393704 10.713241 2 0.866965 23.591327 3 0.986594 26.846577 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.728290237624748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0582 % Double Excitation Contribution : 4.9418 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970910 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046707 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098005 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049480 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1654 % Double Excitation Contribution : 99.8346 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.037949 | | 1 2 | 2 1 | 32 | | 0.010322 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.581876 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.747420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.008134 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.8063 % Double Excitation Contribution : 51.1937 % ||T1||/||T2|| : 0.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.683877 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.494852 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.333204 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.287510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.139723 Printed all double excitations greater than 0.143100 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= 0.866965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393398 10.704915 2 0.877265 23.871606 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= 0.877265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393421 10.705537 2 0.876416 23.848503 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= 0.876416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393418 10.705459 2 0.876485 23.850381 Converged root to diff. -0.000069 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.838398395174750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1411 % Double Excitation Contribution : 4.8589 % ||T1||/||T2|| : 4.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.971338 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046311 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.096456 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049169 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.117992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1684 % Double Excitation Contribution : 99.8316 % ||T1||/||T2|| : 0.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.038395 | | 1 2 | 2 1 | 32 | | 0.010551 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577601 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.008207 Printed all double excitations greater than 0.199832 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392469 10.679634 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392467 10.679570 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.322416813777636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972765 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044906 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091321 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048059 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.112985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.108694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820573470 10.3963092598 2 0.8376199056 22.7927970728 3 0.8763260952 23.8460460689 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.332826457164202 @@ 2 2 -196.877263898592247 @@ 2 3 -196.838557709006011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4023 % Double Excitation Contribution (+/-): 0.4485 % / 1.1492 % ||T1||/||T2|| : 7.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.984956 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.042745 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.050882 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.055064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0751 % Double Excitation Contribution (+/-): 89.7116 % / 10.2133 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.012879 | | 2 1 | 1 2 | 16 | | -0.009066 | | 5 6 | 1 1 | 81 | | -0.010165 | | 5 6 | 2 1 | 82 | | -0.019065 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.216289 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.213989 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.909600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.005480 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9613 % Double Excitation Contribution (+/-): 9.8894 % / 88.1493 % ||T1||/||T2|| : 0.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.122878 | | 1 2 | 2 1 | 32 | | 0.029850 | | 5 6 | 2 1 | 82 | | 0.055190 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.622859 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.301596 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.350013 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.497070 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.224224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.028009 Printed all double excitations greater than 0.198029 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= 0.876326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381323 10.376329 2 0.857344 23.329519 3 0.894823 24.349384 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= 0.894823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381371 10.377645 2 0.855907 23.290403 3 0.893469 24.312539 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= 0.893469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381363 10.377409 2 0.856012 23.293282 3 0.893567 24.315200 Converged root to diff. -0.000098 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.821316603472184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4624 % Double Excitation Contribution (+/-): 0.4303 % / 1.1073 % ||T1||/||T2|| : 8.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985263 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041118 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049263 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution (+/-): 87.8378 % / 12.0867 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.010308 | | 2 1 | 1 2 | 16 | | -0.010101 | | 5 6 | 1 1 | 81 | | -0.009159 | | 5 6 | 2 1 | 82 | | -0.020720 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217005 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.233682 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.898674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.005496 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3194 % Double Excitation Contribution (+/-): 11.6901 % / 85.9906 % ||T1||/||T2|| : 0.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.129926 | | 1 2 | 2 1 | 32 | | 0.031887 | | 5 6 | 2 1 | 82 | | 0.068169 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.619326 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.327451 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.340952 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.490808 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.212433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.030459 Printed all double excitations greater than 0.197667 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= 0.856012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381268 10.374835 2 0.858900 23.371848 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= 0.858900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381286 10.375325 2 0.858680 23.365874 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= 0.858680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381285 10.375288 2 0.858697 23.366328 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.856187006865525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.4276 % / 1.1009 % ||T1||/||T2|| : 8.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985312 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.040892 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049028 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0762 % Double Excitation Contribution (+/-): 87.5307 % / 12.3930 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.009901 | | 2 1 | 1 2 | 16 | | -0.010282 | | 5 6 | 1 1 | 81 | | -0.009028 | | 5 6 | 2 1 | 82 | | -0.021063 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217059 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.236768 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.896894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.005522 Printed all double excitations greater than 0.199924 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380203 10.345852 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380198 10.345721 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.334685535786974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5617 % Double Excitation Contribution (+/-): 0.4006 % / 1.0377 % ||T1||/||T2|| : 8.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985784 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038459 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046565 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.137004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3941535948 10.7254649071 2 0.8524731057 23.1969732084 3 0.9793910870 26.6505871599 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.320730209332140 @@ 3 2 -196.862410698458120 @@ 3 3 -196.735492717187157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9263 % Double Excitation Contribution : 5.0737 % ||T1||/||T2|| : 4.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970231 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049952 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.100470 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047320 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.121823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1612 % Double Excitation Contribution : 99.8388 % ||T1||/||T2|| : 0.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.037291 | | 1 3 | 2 1 | 40 | | 0.009962 | | 5 7 | 1 1 | 89 | | 0.008145 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.588434 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.745194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.008030 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6462 % Double Excitation Contribution : 69.3538 % ||T1||/||T2|| : 0.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.537976 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.394626 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.570698 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.167053 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.343126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.110718 Printed all double excitations greater than 0.166558 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= 0.979391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393687 10.712773 2 0.867613 23.608955 3 0.986857 26.853743 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= 0.986857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393705 10.713268 2 0.866941 23.590664 3 0.986583 26.846300 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= 0.986583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393704 10.713241 2 0.866965 23.591327 3 0.986594 26.846577 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.728290237624748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0582 % Double Excitation Contribution : 4.9418 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970910 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049480 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098005 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046707 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194996 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1654 % Double Excitation Contribution : 99.8346 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.037949 | | 1 3 | 2 1 | 40 | | 0.010322 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.581876 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.747420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.008134 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.8063 % Double Excitation Contribution : 51.1937 % ||T1||/||T2|| : 0.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.683877 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.333204 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.494852 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.287510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.139723 Printed all double excitations greater than 0.143100 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= 0.866965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393398 10.704915 2 0.877265 23.871606 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= 0.877265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393421 10.705537 2 0.876416 23.848503 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= 0.876416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393418 10.705459 2 0.876485 23.850381 Converged root to diff. -0.000069 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.838398395174920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1411 % Double Excitation Contribution : 4.8589 % ||T1||/||T2|| : 4.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.971338 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049169 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.096456 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046311 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.117992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1684 % Double Excitation Contribution : 99.8316 % ||T1||/||T2|| : 0.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.038395 | | 1 3 | 2 1 | 40 | | 0.010551 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577601 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.008207 Printed all double excitations greater than 0.199832 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392469 10.679634 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392467 10.679570 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.322416813777636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972765 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048059 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091321 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044906 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.112985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.108694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820573470 10.3963092598 2 0.8376199056 22.7927970728 3 0.8763260952 23.8460460689 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.332826457164202 @@ 3 2 -196.877263898592389 @@ 3 3 -196.838557709006039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4023 % Double Excitation Contribution (+/-): 0.4485 % / 1.1492 % ||T1||/||T2|| : 7.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.984956 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.050882 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.055064 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.042745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0751 % Double Excitation Contribution (+/-): 89.7116 % / 10.2133 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.012879 | | 3 1 | 1 2 | 16 | | -0.009066 | | 5 7 | 1 1 | 89 | | -0.010165 | | 5 7 | 2 1 | 90 | | -0.019065 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.213989 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.909600 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.216289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.005480 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9613 % Double Excitation Contribution (+/-): 9.8894 % / 88.1493 % ||T1||/||T2|| : 0.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.122878 | | 1 3 | 2 1 | 40 | | 0.029850 | | 5 7 | 2 1 | 90 | | 0.055190 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.350013 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.622859 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.224224 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.301596 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.497070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.028009 Printed all double excitations greater than 0.198029 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= 0.876326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381323 10.376329 2 0.857344 23.329519 3 0.894823 24.349384 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= 0.894823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381371 10.377645 2 0.855907 23.290403 3 0.893469 24.312539 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= 0.893469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381363 10.377409 2 0.856012 23.293282 3 0.893567 24.315200 Converged root to diff. -0.000098 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.821316603472212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4624 % Double Excitation Contribution (+/-): 0.4303 % / 1.1073 % ||T1||/||T2|| : 8.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985263 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049263 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053496 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution (+/-): 87.8378 % / 12.0867 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.010308 | | 3 1 | 1 2 | 16 | | -0.010101 | | 5 7 | 1 1 | 89 | | -0.009159 | | 5 7 | 2 1 | 90 | | -0.020720 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.233682 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.898674 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.005496 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3194 % Double Excitation Contribution (+/-): 11.6901 % / 85.9906 % ||T1||/||T2|| : 0.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.129926 | | 1 3 | 2 1 | 40 | | 0.031887 | | 5 7 | 2 1 | 90 | | 0.068169 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.340952 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.619326 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.212433 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.327451 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.490808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.030459 Printed all double excitations greater than 0.197667 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= 0.856012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381268 10.374835 2 0.858900 23.371848 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= 0.858900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381286 10.375325 2 0.858680 23.365874 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= 0.858680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381285 10.375288 2 0.858697 23.366328 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.856187006865667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4715 % Double Excitation Contribution (+/-): 0.4276 % / 1.1009 % ||T1||/||T2|| : 8.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985312 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049028 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053267 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0762 % Double Excitation Contribution (+/-): 87.5307 % / 12.3930 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.009901 | | 3 1 | 1 2 | 16 | | -0.010282 | | 5 7 | 1 1 | 89 | | -0.009028 | | 5 7 | 2 1 | 90 | | -0.021063 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.236768 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.896894 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.005522 Printed all double excitations greater than 0.199924 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380203 10.345852 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380198 10.345721 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.334685535787003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5617 % Double Excitation Contribution (+/-): 0.4006 % / 1.0377 % ||T1||/||T2|| : 8.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985784 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046565 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050865 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.109504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6696283829 18.2215152042 2 0.6700479343 18.2329317798 3 0.8474019588 23.0589802802 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.045255421306479 @@ 4 2 -197.044835869859639 @@ 4 3 -196.867481845411930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0810 % Double Excitation Contribution : 3.9190 % ||T1||/||T2|| : 4.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.690775 | | 7 6 | 1 1 | 55 | | 0.690775 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.064942 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064942 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064942 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6439 % Double Excitation Contribution : 4.3561 % ||T1||/||T2|| : 4.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689600 | | 7 6 | 1 1 | 55 | | 0.689600 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.074133 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066012 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.074133 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0423 % Double Excitation Contribution : 99.9577 % ||T1||/||T2|| : 0.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.013514 | | 3 2 | 1 1 | 17 | | 0.013514 | | 6 7 | 1 1 | 70 | | 0.005085 | | 7 6 | 1 1 | 55 | | 0.005085 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.841270 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.309397 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.309397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.004114 Printed all double excitations greater than 0.199958 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= 0.847402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669246 18.211098 2 0.669756 18.224984 3 0.867697 23.611245 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= 0.867697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669268 18.211711 2 0.669777 18.225571 3 0.866268 23.572348 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= 0.866268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669272 18.211805 2 0.669775 18.225518 3 0.866369 23.575108 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= 0.866369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669272 18.211810 2 0.669776 18.225522 3 0.866362 23.574913 Converged root to diff. 0.000007 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.848521681204033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1750 % Double Excitation Contribution : 3.8250 % ||T1||/||T2|| : 5.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691115 | | 7 6 | 1 1 | 55 | | 0.691115 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.063750 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063750 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.063750 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.063750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7483 % Double Excitation Contribution : 4.2517 % ||T1||/||T2|| : 4.7455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689979 | | 7 6 | 1 1 | 55 | | 0.689979 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072965 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064962 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072965 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0447 % Double Excitation Contribution : 99.9553 % ||T1||/||T2|| : 0.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.014146 | | 3 2 | 1 1 | 17 | | 0.014146 | | 6 7 | 1 1 | 70 | | 0.004492 | | 7 6 | 1 1 | 55 | | 0.004492 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.839537 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.310280 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.310280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.004229 Printed all double excitations greater than 0.199955 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= 0.669776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669027 18.205158 2 0.669587 18.220393 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= 0.669587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669027 18.205151 2 0.669587 18.220386 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.045296901247269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691342 | | 7 6 | 1 1 | 55 | | 0.691342 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8192 % Double Excitation Contribution : 4.1808 % ||T1||/||T2|| : 4.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.690236 | | 7 6 | 1 1 | 55 | | 0.690236 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072145 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064208 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072145 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040894 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669026 18.205128 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.045857643388388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.691342 | | 7 6 | 1 1 | 55 | | 0.691342 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.200277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6552154366 17.8293189843 2 0.6693433820 18.2137599364 3 0.7880250088 21.4432512814 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.059668367625278 @@ 4 2 -197.045540422161963 @@ 4 3 -196.926858795380411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8620 % Double Excitation Contribution (+/-): 0.2442 % / 0.8937 % ||T1||/||T2|| : 9.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699786 | | 7 6 | 1 1 | 55 | | 0.699786 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031796 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026721 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031796 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7038 % Double Excitation Contribution (+/-): 0.2526 % / 1.0435 % ||T1||/||T2|| : 8.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700202 | | 7 6 | 1 1 | 55 | | -0.700202 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.036642 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026995 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.036642 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0372 % Double Excitation Contribution (+/-): 0.0844 % / 99.8784 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.009017 | | 3 2 | 1 1 | 17 | | -0.009017 | | 6 7 | 1 1 | 70 | | 0.009810 | | 7 6 | 1 1 | 55 | | -0.009810 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.846974 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.306210 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.306210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.003856 Printed all double excitations greater than 0.199963 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= 0.788025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654526 17.810558 2 0.668833 18.199883 3 0.822682 22.386329 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= 0.822682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654572 17.811813 2 0.668873 18.200954 3 0.820184 22.318340 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= 0.820184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654564 17.811606 2 0.668865 18.200754 3 0.820366 22.323296 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= 0.820366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654565 17.811621 2 0.668866 18.200768 3 0.820353 22.322935 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.894531005787769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9039 % Double Excitation Contribution (+/-): 0.2389 % / 0.8571 % ||T1||/||T2|| : 9.4991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699938 | | 7 6 | 1 1 | 55 | | 0.699938 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030789 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025808 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030789 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2467 % / 0.9970 % ||T1||/||T2|| : 8.9110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700392 | | 7 6 | 1 1 | 55 | | -0.700392 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035630 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026239 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035630 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution (+/-): 0.0966 % / 99.8731 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.009714 | | 3 2 | 1 1 | 17 | | -0.009714 | | 6 7 | 1 1 | 70 | | 0.006986 | | 7 6 | 1 1 | 55 | | -0.006986 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.844526 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.307814 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.307814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.003483 Printed all double excitations greater than 0.199970 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= 0.668866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654366 17.806195 2 0.668713 18.196594 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= 0.668713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654365 17.806184 2 0.668712 18.196582 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.046171684496500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.2370 % / 0.8460 % ||T1||/||T2|| : 9.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699987 | | 7 6 | 1 1 | 55 | | 0.699987 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030466 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025511 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030466 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7728 % Double Excitation Contribution (+/-): 0.2446 % / 0.9825 % ||T1||/||T2|| : 8.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700451 | | 7 6 | 1 1 | 55 | | -0.700451 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035292 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025969 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035292 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022156 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.654365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654349 17.805753 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.060534401035085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.2368 % / 0.8452 % ||T1||/||T2|| : 9.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.699991 | | 7 6 | 1 1 | 55 | | 0.699991 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030448 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025494 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030448 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.096052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4191194356 11.4048199909 2 0.4402288196 11.9792355506 3 0.9414705996 25.6187182090 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.295764368618222 @@ 5 2 -197.274654984570191 @@ 5 3 -196.773413204543544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7404 % Double Excitation Contribution : 4.2596 % ||T1||/||T2|| : 4.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690185 | | 3 7 | 1 1 | 129 | | -0.690185 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.053553 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082633 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.053553 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.082633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3358 % Double Excitation Contribution : 4.6642 % ||T1||/||T2|| : 4.5210 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 | 114 | | 0.689278 | | 3 7 | 1 1 | 129 | | 0.689278 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064907 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082879 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064907 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9337 % Double Excitation Contribution : 99.0663 % ||T1||/||T2|| : 0.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.064844 | | 5 1 | 1 2 | 29 | | -0.068805 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615216 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286603 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.615216 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.019326 Printed all double excitations greater than 0.199064 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= 0.941471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418721 11.393967 2 0.439790 11.967294 3 0.954913 25.984506 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= 0.954913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418750 11.394769 2 0.439827 11.968293 3 0.953812 25.954546 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= 0.953812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418747 11.394681 2 0.439823 11.968192 3 0.953903 25.957013 Converged root to diff. -0.000091 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.760981088294102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8163 % Double Excitation Contribution : 4.1837 % ||T1||/||T2|| : 4.7856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690459 | | 3 7 | 1 1 | 129 | | -0.690459 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.052448 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081524 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052448 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.081524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4288 % Double Excitation Contribution : 4.5712 % ||T1||/||T2|| : 4.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689613 | | 3 7 | 1 1 | 129 | | 0.689613 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.063610 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081655 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.063610 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.081655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0603 % Double Excitation Contribution : 98.9397 % ||T1||/||T2|| : 0.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.068020 | | 5 1 | 1 2 | 29 | | -0.074579 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.614023 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286615 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614023 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.020594 Printed all double excitations greater than 0.198937 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= 0.439823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417765 11.367963 2 0.438756 11.939164 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= 0.438756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417763 11.367903 2 0.438754 11.939098 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 -197.276130029183946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0217 % Double Excitation Contribution : 3.9783 % ||T1||/||T2|| : 4.9129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.691203 | | 3 7 | 1 1 | 129 | | -0.691203 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049559 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078501 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049559 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6785 % Double Excitation Contribution : 4.3215 % ||T1||/||T2|| : 4.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690512 | | 3 7 | 1 1 | 129 | | 0.690512 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.060151 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078320 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.060151 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.041577 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417735 11.367138 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.297149165120970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0283 % Double Excitation Contribution : 3.9717 % ||T1||/||T2|| : 4.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.691228 | | 3 7 | 1 1 | 129 | | -0.691228 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049481 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078411 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049481 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039858 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.065782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3923179519 10.6755145218 2 0.4109144922 11.1815521257 3 0.9163364133 24.9347822087 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.322565852270799 @@ 5 2 -197.303969311940932 @@ 5 3 -196.798547390846551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8057 % Double Excitation Contribution (+/-): 0.3719 % / 0.8224 % ||T1||/||T2|| : 9.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698218 | | 3 7 | 1 1 | 129 | | 0.698218 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027585 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026664 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032651 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026664 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032651 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7055 % Double Excitation Contribution (+/-): 0.3211 % / 0.9735 % ||T1||/||T2|| : 8.7320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700107 | | 3 7 | 1 1 | 129 | | 0.700107 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023440 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.033100 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033004 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.033100 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.033004 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2101 % Double Excitation Contribution (+/-): 0.0647 % / 97.7252 % ||T1||/||T2|| : 0.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.096331 | | 1 5 | 2 1 | 88 | | -0.031428 | | 5 1 | 1 2 | 29 | | -0.107223 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.673804 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.029733 Printed all double excitations greater than 0.197778 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= 0.916336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391860 10.663046 2 0.410490 11.170006 3 0.929124 25.282749 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= 0.929124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391895 10.663995 2 0.410522 11.170866 3 0.928090 25.254622 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= 0.928090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391889 10.663853 2 0.410517 11.170724 3 0.928173 25.256867 Converged root to diff. -0.000083 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.786710989345352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.3644 % / 0.8079 % ||T1||/||T2|| : 9.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698294 | | 3 7 | 1 1 | 129 | | 0.698294 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027056 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026173 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032168 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026173 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032168 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.3149 % / 0.9559 % ||T1||/||T2|| : 8.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700191 | | 3 7 | 1 1 | 129 | | 0.700191 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022938 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.032545 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032503 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.032545 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032503 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4097 % Double Excitation Contribution (+/-): 0.0669 % / 97.5234 % ||T1||/||T2|| : 0.1571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.099015 | | 1 5 | 2 1 | 88 | | -0.033355 | | 5 1 | 1 2 | 29 | | -0.113268 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.672435 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.672435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.031046 Printed all double excitations greater than 0.197576 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= 0.410517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390696 10.631371 2 0.409417 11.140800 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= 0.409417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390692 10.631266 2 0.409413 11.140694 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.305470808641104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8890 % Double Excitation Contribution (+/-): 0.3435 % / 0.7674 % ||T1||/||T2|| : 9.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698513 | | 3 7 | 1 1 | 129 | | 0.698513 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025595 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024821 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030809 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024821 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030809 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7956 % Double Excitation Contribution (+/-): 0.2978 % / 0.9065 % ||T1||/||T2|| : 9.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700432 | | 3 7 | 1 1 | 129 | | 0.700432 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031003 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.031093 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031003 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.031093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021949 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390666 10.630571 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.324217479206368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8908 % Double Excitation Contribution (+/-): 0.3430 % / 0.7662 % ||T1||/||T2|| : 9.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698519 | | 3 7 | 1 1 | 129 | | 0.698519 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025560 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024786 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030772 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024786 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030772 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021064 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.088045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908077418 10.6344196147 2 0.5367071274 14.6045438508 3 0.9417323510 25.6258408267 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.324076062365037 @@ 6 2 -197.178176676816918 @@ 6 3 -196.773151453150859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8238 % Double Excitation Contribution : 4.1762 % ||T1||/||T2|| : 4.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.956488 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.099905 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.078599 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953085 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.107559 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.088099 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1414 % Double Excitation Contribution : 99.8586 % ||T1||/||T2|| : 0.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.026556 | | 4 7 | 1 1 | 109 | | -0.026557 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.476702 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.476719 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.476705 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.476705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.007522 Printed all double excitations greater than 0.199859 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= 0.941732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390472 10.625271 2 0.536400 14.596193 3 0.955631 26.004041 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= 0.955631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390499 10.626005 2 0.536428 14.596945 3 0.954384 25.970119 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= 0.954384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390500 10.626040 2 0.536424 14.596847 3 0.954497 25.973178 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= 0.954497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390500 10.626049 2 0.536425 14.596856 3 0.954487 25.972902 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.760397175694351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8908 % Double Excitation Contribution : 4.1092 % ||T1||/||T2|| : 4.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.956778 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.098554 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.077218 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3687 % Double Excitation Contribution : 4.6313 % ||T1||/||T2|| : 4.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953488 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.106134 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.086630 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1681 % Double Excitation Contribution : 99.8319 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.028950 | | 4 7 | 1 1 | 109 | | -0.028951 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.475918 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.475932 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.475905 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.475918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.008200 Printed all double excitations greater than 0.199832 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= 0.536425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389763 10.605991 2 0.535718 14.577637 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= 0.535718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389762 10.605952 2 0.535717 14.577594 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.179167054539278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0529 % Double Excitation Contribution : 3.9471 % ||T1||/||T2|| : 4.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957481 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095264 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.073898 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5889 % Double Excitation Contribution : 4.4111 % ||T1||/||T2|| : 4.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.954466 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.102543 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082995 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042005 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389564 10.600576 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389564 10.600566 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 -197.325320168533523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0979 % Double Excitation Contribution : 3.9021 % ||T1||/||T2|| : 4.9626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957699 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.094345 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072982 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039508 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.069479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751082964 10.2072159724 2 0.5341261400 14.5343116131 3 0.8910921912 24.2478519812 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.339775507824385 @@ 6 2 -197.180757664143556 @@ 6 3 -196.823791612978226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.3392 % / 0.9240 % ||T1||/||T2|| : 8.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974229 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.045752 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.032638 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.040179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.4102 % / 1.1042 % ||T1||/||T2|| : 8.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973337 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.050747 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.037795 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3406 % Double Excitation Contribution (+/-): 0.4918 % / 99.1676 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.025265 | | 1 6 | 2 1 | 83 | | -0.031789 | | 1 6 | 3 1 | 84 | | 0.028046 | | 4 7 | 1 1 | 109 | | 0.028046 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.559001 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.754986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.011672 Printed all double excitations greater than 0.199659 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= 0.891092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374659 10.195001 2 0.533713 14.523079 3 0.908432 24.719690 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= 0.908432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374697 10.196016 2 0.533745 14.523929 3 0.906861 24.676945 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= 0.906861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374690 10.195821 2 0.533736 14.523706 3 0.907004 24.680836 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= 0.907004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374690 10.195839 2 0.533737 14.523726 3 0.906991 24.680482 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.807892740734246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7620 % Double Excitation Contribution (+/-): 0.3322 % / 0.9057 % ||T1||/||T2|| : 8.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974335 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.044955 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.031844 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.039394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5240 % Double Excitation Contribution (+/-): 0.3984 % / 1.0777 % ||T1||/||T2|| : 8.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973494 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.049882 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.036929 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3315 % Double Excitation Contribution (+/-): 1.4857 % / 98.1827 % ||T1||/||T2|| : 0.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.023323 | | 1 6 | 2 1 | 83 | | -0.030752 | | 1 6 | 3 1 | 84 | | 0.028579 | | 4 7 | 1 1 | 109 | | 0.028579 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.537832 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.758019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.011516 Printed all double excitations greater than 0.199668 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= 0.533737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373960 10.175973 2 0.533052 14.505090 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= 0.533052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373958 10.175907 2 0.533049 14.505014 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.181834339586231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8075 % Double Excitation Contribution (+/-): 0.3197 % / 0.8728 % ||T1||/||T2|| : 9.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974529 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043526 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030459 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5915 % Double Excitation Contribution (+/-): 0.3781 % / 1.0304 % ||T1||/||T2|| : 8.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.973772 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.048306 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035368 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023736 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373714 10.169266 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373713 10.169245 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 -197.341170929248790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.3154 % / 0.8615 % ||T1||/||T2|| : 9.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974605 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043030 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.029981 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.088045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908077418 10.6344196147 2 0.5367071274 14.6045438509 3 0.9417323510 25.6258408268 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.324076062363730 @@ 7 2 -197.178176676815610 @@ 7 3 -196.773151453148103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8238 % Double Excitation Contribution : 4.1762 % ||T1||/||T2|| : 4.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.956488 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047244 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.099905 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.078599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2777 % Double Excitation Contribution : 4.7223 % ||T1||/||T2|| : 4.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953085 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.088099 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.107559 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1414 % Double Excitation Contribution : 99.8586 % ||T1||/||T2|| : 0.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.026557 | | 4 6 | 1 1 | 82 | | 0.026556 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.476704 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.476709 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.476706 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.476712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.007522 Printed all double excitations greater than 0.199859 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= 0.941732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390472 10.625271 2 0.536400 14.596193 3 0.955631 26.004041 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= 0.955631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390499 10.626005 2 0.536428 14.596945 3 0.954384 25.970119 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= 0.954384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390500 10.626040 2 0.536424 14.596847 3 0.954497 25.973178 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= 0.954497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390500 10.626049 2 0.536425 14.596856 3 0.954487 25.972902 Converged root to diff. 0.000010 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.760397175695061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8908 % Double Excitation Contribution : 4.1092 % ||T1||/||T2|| : 4.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.956778 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046857 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.098554 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.077218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3687 % Double Excitation Contribution : 4.6313 % ||T1||/||T2|| : 4.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953488 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.086630 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.106134 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1681 % Double Excitation Contribution : 99.8319 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.028951 | | 4 6 | 1 1 | 82 | | 0.028951 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.475910 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.475915 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.475917 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.475932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.008200 Printed all double excitations greater than 0.199832 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= 0.536425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389763 10.605991 2 0.535718 14.577637 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= 0.535718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389762 10.605952 2 0.535717 14.577594 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.179167054539306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0529 % Double Excitation Contribution : 3.9471 % ||T1||/||T2|| : 4.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957481 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045869 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095264 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.073898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5889 % Double Excitation Contribution : 4.4111 % ||T1||/||T2|| : 4.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.954466 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082995 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.102543 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042005 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389564 10.600576 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389564 10.600566 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 -197.325320168533551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0979 % Double Excitation Contribution : 3.9021 % ||T1||/||T2|| : 4.9626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957699 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045584 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.094345 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039508 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.069479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751082964 10.2072159727 2 0.5341261400 14.5343116123 3 0.8910921912 24.2478519817 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.339775507815233 @@ 7 2 -197.180757664169874 @@ 7 3 -196.823791612961827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.3392 % / 0.9240 % ||T1||/||T2|| : 8.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974229 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.032638 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.045752 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.040179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.4102 % / 1.1042 % ||T1||/||T2|| : 8.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973337 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.037795 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044986 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.050747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3406 % Double Excitation Contribution (+/-): 0.4918 % / 99.1676 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.025265 | | 1 7 | 2 1 | 91 | | -0.031789 | | 1 7 | 3 1 | 92 | | -0.028045 | | 4 6 | 1 1 | 82 | | 0.028047 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.559012 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.754975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.011672 Printed all double excitations greater than 0.199659 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= 0.891092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374659 10.195001 2 0.533713 14.523079 3 0.908432 24.719690 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= 0.908432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374697 10.196016 2 0.533745 14.523929 3 0.906861 24.676945 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= 0.906861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374690 10.195821 2 0.533736 14.523706 3 0.907004 24.680836 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= 0.907004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374690 10.195839 2 0.533737 14.523726 3 0.906991 24.680482 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.807892740560391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7620 % Double Excitation Contribution (+/-): 0.3322 % / 0.9057 % ||T1||/||T2|| : 8.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974335 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031844 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.044955 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.039394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5240 % Double Excitation Contribution (+/-): 0.3984 % / 1.0777 % ||T1||/||T2|| : 8.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973494 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.036929 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044106 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.049882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3315 % Double Excitation Contribution (+/-): 1.4857 % / 98.1827 % ||T1||/||T2|| : 0.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.023323 | | 1 7 | 2 1 | 91 | | -0.030752 | | 1 7 | 3 1 | 92 | | -0.028579 | | 4 6 | 1 1 | 82 | | 0.028579 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.537833 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.758018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.011516 Printed all double excitations greater than 0.199668 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= 0.533737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373960 10.175973 2 0.533052 14.505090 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= 0.533052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373958 10.175907 2 0.533049 14.505014 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.181834339590409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8075 % Double Excitation Contribution (+/-): 0.3197 % / 0.8728 % ||T1||/||T2|| : 9.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974529 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030459 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043526 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5915 % Double Excitation Contribution (+/-): 0.3781 % / 1.0304 % ||T1||/||T2|| : 8.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.973772 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035368 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042517 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.048306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023736 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373714 10.169266 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373713 10.169245 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 -197.341170929248420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.3154 % / 0.8615 % ||T1||/||T2|| : 9.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974605 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.029981 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043030 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.189346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4193927775 11.4122580021 2 0.4247656364 11.5584609306 3 0.8897835285 24.2122414576 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.295491026725784 @@ 8 2 -197.290118167802348 @@ 8 3 -196.825100275680285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6837 % Double Excitation Contribution : 4.3163 % ||T1||/||T2|| : 4.7083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689981 | | 3 6 | 1 1 | 55 | | 0.689981 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073211 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.064596 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073211 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.064596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8381 % Double Excitation Contribution : 4.1619 % ||T1||/||T2|| : 4.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690448 | | 3 6 | 1 1 | 55 | | -0.690448 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073494 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.062200 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073494 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195794 Printed all double excitations greater than 0.040801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0118 % Double Excitation Contribution : 99.9882 % ||T1||/||T2|| : 0.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.005500 | | 2 7 | 2 1 | 71 | | -0.002383 | | 2 7 | 3 1 | 72 | | -0.004249 | | 3 6 | 1 1 | 55 | | -0.005498 | | 3 6 | 2 1 | 56 | | -0.002383 | | 3 6 | 3 1 | 57 | | -0.004250 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.621727 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.289704 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.621822 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.289713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.002171 Printed all double excitations greater than 0.199988 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= 0.889784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418601 11.390726 2 0.423947 11.536180 3 0.918824 25.002476 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= 0.918824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418669 11.392573 2 0.424017 11.538092 3 0.916319 24.934303 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= 0.916319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418662 11.392378 2 0.424010 11.537888 3 0.916537 24.940248 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= 0.916537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418663 11.392395 2 0.424010 11.537906 3 0.916518 24.939730 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.798365550794927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8337 % Double Excitation Contribution : 4.1663 % ||T1||/||T2|| : 4.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690523 | | 3 6 | 1 1 | 55 | | 0.690522 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.071053 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.062433 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071053 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 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 : 11.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9854 % Double Excitation Contribution : 4.0146 % ||T1||/||T2|| : 4.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690980 | | 3 6 | 1 1 | 55 | | -0.690980 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.071321 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060012 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071321 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.060012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0101 % Double Excitation Contribution : 99.9899 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.004572 | | 2 7 | 2 1 | 71 | | -0.002510 | | 2 7 | 3 1 | 72 | | -0.004279 | | 3 6 | 1 1 | 55 | | -0.004570 | | 3 6 | 2 1 | 56 | | -0.002511 | | 3 6 | 3 1 | 57 | | -0.004279 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.619848 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.290582 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.620035 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.290605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.002014 Printed all double excitations greater than 0.199990 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= 0.424010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417741 11.367311 2 0.423054 11.511893 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= 0.423054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417739 11.367258 2 0.423052 11.511838 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.291831533247631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0268 % Double Excitation Contribution : 3.9732 % ||T1||/||T2|| : 4.9161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691221 | | 3 6 | 1 1 | 55 | | 0.691221 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution : 3.8252 % ||T1||/||T2|| : 5.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691666 | | 3 6 | 1 1 | 55 | | -0.691665 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.068498 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057220 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068498 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039116 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417728 11.366965 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.297155517316895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0268 % Double Excitation Contribution : 3.9732 % ||T1||/||T2|| : 4.9161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691221 | | 3 6 | 1 1 | 55 | | 0.691221 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039866 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.142187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111570546 11.1881525829 2 0.4263318920 11.6010809143 3 0.8261068083 22.4795097581 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.303726749596052 @@ 8 2 -197.288551912171613 @@ 8 3 -196.888776995916686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6907 % Double Excitation Contribution (+/-): 0.3249 % / 0.9844 % ||T1||/||T2|| : 8.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700055 | | 3 6 | 1 1 | 55 | | 0.700055 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023753 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035064 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023753 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031690 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035064 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.3486 % / 1.0464 % ||T1||/||T2|| : 8.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700404 | | 3 6 | 1 1 | 55 | | -0.700404 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024064 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035161 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024064 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032912 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035161 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.032912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution (+/-): 98.5950 % / 1.3744 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.012014 | | 3 6 | 1 1 | 55 | | -0.012014 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.967143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.003493 Printed all double excitations greater than 0.199969 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= 0.826107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410261 11.163775 2 0.425506 11.578604 3 0.858931 23.372689 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= 0.858931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410345 11.166050 2 0.425583 11.580714 3 0.855919 23.290729 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= 0.855919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410330 11.165656 2 0.425569 11.580319 3 0.856198 23.298340 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= 0.856198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410332 11.165693 2 0.425570 11.580356 3 0.856172 23.297634 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.858711474312344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7400 % Double Excitation Contribution (+/-): 0.3121 % / 0.9479 % ||T1||/||T2|| : 8.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700231 | | 3 6 | 1 1 | 55 | | 0.700231 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022713 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.033985 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022713 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.030589 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033985 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6585 % Double Excitation Contribution (+/-): 0.3346 % / 1.0069 % ||T1||/||T2|| : 8.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700595 | | 3 6 | 1 1 | 55 | | -0.700595 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.034051 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031795 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.034051 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0229 % Double Excitation Contribution (+/-): 98.4189 % / 1.5582 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.010291 | | 3 6 | 1 1 | 55 | | -0.010291 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.964154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.003023 Printed all double excitations greater than 0.199977 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= 0.425570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409443 11.141519 2 0.424753 11.558108 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= 0.424753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409440 11.141440 2 0.424750 11.558028 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.290134078980316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7941 % Double Excitation Contribution (+/-): 0.2982 % / 0.9077 % ||T1||/||T2|| : 9.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700426 | | 3 6 | 1 1 | 55 | | 0.700426 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032788 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029378 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032788 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7170 % Double Excitation Contribution (+/-): 0.3194 % / 0.9636 % ||T1||/||T2|| : 8.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700806 | | 3 6 | 1 1 | 55 | | -0.700806 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032822 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030556 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032822 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022654 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409421 11.140909 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.305462916073907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7957 % Double Excitation Contribution (+/-): 0.2978 % / 0.9066 % ||T1||/||T2|| : 9.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700432 | | 3 6 | 1 1 | 55 | | 0.700432 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032757 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029347 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032757 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021948 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.1734811764 Total MP2 energy: -197.7013747117 Total CC2 energy: -197.7032796602 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6657395 | 18.11569 | 146112.936 | 97.60 | | ^1Ag | 2 | 0.7515581 | 20.45094 | 164947.943 | 96.48 | | ^1Ag | 3 | 1.1348434 | 30.88066 | 249069.325 | 96.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6289501 | 17.11460 | 138038.598 | 99.21 | | ^3Ag | 2 | 0.6495030 | 17.67388 | 142549.439 | 99.10 | | ^3Ag | 3 | 1.0656703 | 28.99836 | 233887.587 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 | | ^1B3u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 | | ^1B3u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 | | ^3B3u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 | | ^3B3u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 | | ^1B2u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 | | ^1B2u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 | | ^3B2u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 | | ^3B2u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6643509 | 18.07791 | 145808.178 | 97.15 | | ^1B1g | 2 | 0.6657395 | 18.11569 | 146112.923 | 96.88 | | ^1B1g | 3 | 1.3083377 | 35.60168 | 287146.929 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6495028 | 17.67387 | 142549.376 | 99.10 | | ^3B1g | 2 | 0.6643587 | 18.07812 | 145809.881 | 99.00 | | ^3B1g | 3 | 1.3012146 | 35.40785 | 285583.600 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4109939 | 11.18371 | 90202.739 | 96.90 | | ^1B1u | 2 | 0.4307667 | 11.72176 | 94542.370 | 96.58 | | ^1B1u | 3 | 1.0839395 | 29.49549 | 237897.213 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3839255 | 10.44715 | 84261.918 | 99.06 | | ^3B1u | 2 | 0.4022202 | 10.94497 | 88277.133 | 98.98 | | ^3B1u | 3 | 1.0569729 | 28.76170 | 231978.741 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3839486 | 10.44777 | 84266.985 | 96.96 | | ^1B2g | 2 | 0.5274363 | 14.35227 | 115758.883 | 96.54 | | ^1B2g | 3 | 1.0915985 | 29.70391 | 239578.168 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3678784 | 10.01048 | 80739.984 | 99.02 | | ^3B2g | 2 | 0.5246342 | 14.27602 | 115143.892 | 98.83 | | ^3B2g | 3 | 1.0720593 | 29.17222 | 235289.811 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3839487 | 10.44778 | 84267.006 | 96.96 | | ^1B3g | 2 | 0.5274365 | 14.35228 | 115758.928 | 96.54 | | ^1B3g | 3 | 1.0915983 | 29.70390 | 239578.142 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3678782 | 10.01048 | 80739.937 | 99.02 | | ^3B3g | 2 | 0.5246339 | 14.27601 | 115143.825 | 98.83 | | ^3B3g | 3 | 1.0720596 | 29.17222 | 235289.876 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4109942 | 11.18372 | 90202.809 | 96.90 | | ^1Au | 2 | 0.4159351 | 11.31817 | 91287.210 | 96.99 | | ^1Au | 3 | 1.5260373 | 41.52559 | 334926.460 | 0.31 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4022202 | 10.94497 | 88277.133 | 98.98 | | ^3Au | 2 | 0.4173925 | 11.35783 | 91607.062 | 98.92 | | ^3Au | 3 | 1.5264770 | 41.53755 | 335022.979 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0375401343 2 ^1Ag -196.9517215251 3 ^1Ag -196.5684363034 1 ^3Ag -197.0743295220 2 ^3Ag -197.0537766187 3 ^3Ag -196.6376093923 1 ^1B3u -197.3229090317 2 ^1B3u -196.7093306649 3 ^1B3u -196.5717847849 1 ^3B3u -197.3349719120 2 ^3B3u -196.7314979434 3 ^3B3u -196.5816114101 1 ^1B2u -197.3229090317 2 ^1B2u -196.7093306649 3 ^1B2u -196.5717847849 1 ^3B2u -197.3349719120 2 ^3B2u -196.7314979434 3 ^3B2u -196.5816114101 1 ^1B1g -197.0389287137 2 ^1B1g -197.0375401926 3 ^1B1g -196.3949419712 1 ^3B1g -197.0537769069 2 ^3B1g -197.0389209533 3 ^3B1g -196.4020650256 1 ^1B1u -197.2922857377 2 ^1B1u -197.2725129210 3 ^1B1u -196.6193401936 1 ^3B1u -197.3193541112 2 ^3B1u -197.3010594419 3 ^3B1u -196.6463067333 1 ^1B2g -197.3193310203 2 ^1B2g -197.1758433736 3 ^1B2g -196.6116811970 1 ^3B2g -197.3354012201 2 ^3B2g -197.1786454833 3 ^3B2g -196.6312203899 1 ^1B3g -197.3193309246 2 ^1B3g -197.1758431710 3 ^1B3g -196.6116813174 1 ^3B3g -197.3354014351 2 ^3B3g -197.1786457844 3 ^3B3g -196.6312200939 1 ^1Au -197.2922854176 2 ^1Au -197.2873445246 3 ^1Au -196.1772424089 1 ^3Au -197.3010594419 2 ^3Au -197.2858871700 3 ^3Au -196.1768026378 Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7032796602 Total CCSD energy: -197.7029601978 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6684456 | 18.18933 | 146706.849 | 97.53 | | ^1Ag | 2 | 0.7668044 | 20.86581 | 168294.103 | 97.00 | | ^1Ag | 3 | 1.1222229 | 30.53724 | 246299.462 | 32.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6307275 | 17.16297 | 138428.684 | 99.28 | | ^3Ag | 2 | 0.6521153 | 17.74496 | 143122.755 | 99.16 | | ^3Ag | 3 | 1.0693738 | 29.09914 | 234700.428 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 | | ^1B3u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 | | ^1B3u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 | | ^3B3u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 | | ^3B3u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 | | ^1B2u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 | | ^1B2u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 | | ^3B2u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 | | ^3B2u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6673569 | 18.15970 | 146467.905 | 97.12 | | ^1B1g | 2 | 0.6684460 | 18.18934 | 146706.938 | 96.79 | | ^1B1g | 3 | 1.1095043 | 30.19115 | 243508.049 | 0.25 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6521164 | 17.74499 | 143123.007 | 99.16 | | ^3B1g | 2 | 0.6670742 | 18.15201 | 146405.869 | 99.06 | | ^3B1g | 3 | 1.2002770 | 32.66120 | 263430.345 | 0.77 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4160542 | 11.32141 | 91313.339 | 96.96 | | ^1B1u | 2 | 0.4376016 | 11.90775 | 96042.448 | 96.76 | | ^1B1u | 3 | 1.0960515 | 29.82508 | 240555.505 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3877041 | 10.54996 | 85091.204 | 99.16 | | ^3B1u | 2 | 0.4070395 | 11.07611 | 89334.843 | 99.09 | | ^3B1u | 3 | 1.0657824 | 29.00141 | 233912.196 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 | | ^1B2g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 | | ^1B2g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 | | ^3B2g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 | | ^3B2g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 | | ^1B3g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 | | ^1B3g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 | | ^3B3g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 | | ^3B3g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4160544 | 11.32142 | 91313.386 | 96.96 | | ^1Au | 2 | 0.4212081 | 11.46166 | 92444.495 | 97.09 | | ^1Au | 3 | 1.1893460 | 32.36375 | 261031.267 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4070395 | 11.07611 | 89334.843 | 99.09 | | ^3Au | 2 | 0.4227821 | 11.50448 | 92789.934 | 99.04 | | ^3Au | 3 | 1.1421874 | 31.08050 | 250681.160 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0345146054 2 ^1Ag -196.9361558366 3 ^1Ag -196.5807372670 1 ^3Ag -197.0722326974 2 ^3Ag -197.0508449397 3 ^3Ag -196.6335863553 1 ^1B3u -197.3116922031 2 ^1B3u -196.7026753448 3 ^1B3u -196.5659561600 1 ^3B3u -197.3248133231 2 ^3B3u -196.7252982467 3 ^3B3u -196.5942657461 1 ^1B2u -197.3116922031 2 ^1B2u -196.7026753448 3 ^1B2u -196.5659561600 1 ^3B2u -197.3248133231 2 ^3B2u -196.7252982467 3 ^3B2u -196.5942657461 1 ^1B1g -197.0356033150 2 ^1B1g -197.0345141984 3 ^1B1g -196.5934558794 1 ^3B1g -197.0508437898 2 ^3B1g -197.0358859676 3 ^3B1g -196.5026832180 1 ^1B1u -197.2869060087 2 ^1B1u -197.2653586014 3 ^1B1u -196.6069086613 1 ^3B1u -197.3152561417 2 ^3B1u -197.2959206975 3 ^3B1u -196.6371778018 1 ^1B2g -197.3143308727 2 ^1B2g -197.1683551812 3 ^1B2g -196.6149149549 1 ^3B2g -197.3309699974 2 ^3B2g -197.1717115907 3 ^3B2g -196.6334814215 1 ^1B3g -197.3143308727 2 ^1B3g -197.1683551812 3 ^1B3g -196.6149149549 1 ^3B3g -197.3309699973 2 ^3B3g -197.1717115923 3 ^3B3g -196.6334814219 1 ^1Au -197.2869057938 2 ^1Au -197.2817520820 3 ^1Au -196.5136142213 1 ^3Au -197.2959206975 2 ^3Au -197.2801781446 3 ^3Au -196.5607727795 Total SCF energy: -197.1734811764 Total RSTAR energy: -197.7029601978 Total CC3 energy: -197.7148838042 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6695884 | 18.22043 | 146957.668 | 96.89 | | ^1Ag | 2 | 0.7659571 | 20.84275 | 168108.146 | 95.73 | | ^1Ag | 3 | 0.8663561 | 23.57475 | 190143.183 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6339397 | 17.25038 | 139133.682 | 99.09 | | ^3Ag | 2 | 0.6543495 | 17.80576 | 143613.116 | 98.92 | | ^3Ag | 3 | 0.9360333 | 25.47076 | 205435.559 | 1.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 | | ^1B3u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 | | ^1B3u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 | | ^3B3u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 | | ^3B3u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 | | ^1B2u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 | | ^1B2u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 | | ^3B2u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 | | ^3B2u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6690262 | 18.20513 | 146834.269 | 96.24 | | ^1B1g | 2 | 0.6695869 | 18.22039 | 146957.337 | 95.82 | | ^1B1g | 3 | 0.8663621 | 23.57491 | 190144.506 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6543494 | 17.80575 | 143613.093 | 98.92 | | ^3B1g | 2 | 0.6687121 | 18.19658 | 146765.345 | 98.77 | | ^3B1g | 3 | 0.8203528 | 22.32294 | 180046.626 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4177346 | 11.36714 | 91682.155 | 96.03 | | ^1B1u | 2 | 0.4387538 | 11.93910 | 96295.322 | 95.68 | | ^1B1u | 3 | 0.9539027 | 25.95701 | 209357.445 | 1.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3906663 | 10.63057 | 85741.347 | 98.89 | | ^3B1u | 2 | 0.4094130 | 11.14069 | 89855.765 | 98.80 | | ^3B1u | 3 | 0.9281728 | 25.25687 | 203710.385 | 2.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 | | ^1B2g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 | | ^1B2g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 | | ^3B2g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 | | ^3B2g | 3 | 0.9069911 | 24.68048 | 199061.527 | 0.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 | | ^1B3g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 | | ^1B3g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 | | ^3B3g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 | | ^3B3g | 3 | 0.9069911 | 24.68048 | 199061.528 | 0.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4177283 | 11.36696 | 91680.761 | 96.03 | | ^1Au | 2 | 0.4230523 | 11.51184 | 92849.240 | 96.17 | | ^1Au | 3 | 0.9165183 | 24.93973 | 201152.504 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4094209 | 11.14091 | 89857.498 | 98.80 | | ^3Au | 2 | 0.4247497 | 11.55803 | 93221.789 | 98.72 | | ^3Au | 3 | 0.8561723 | 23.29763 | 187908.105 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0452953933 2 ^1Ag -196.9489267274 3 ^1Ag -196.8485277064 1 ^3Ag -197.0809440971 2 ^3Ag -197.0605342961 3 ^3Ag -196.7788505142 1 ^1B3u -197.3224168138 2 ^1B3u -196.8383983952 3 ^1B3u -196.7282902376 1 ^3B3u -197.3346855358 2 ^3B3u -196.8561870069 3 ^3B3u -196.8213166035 1 ^1B2u -197.3224168138 2 ^1B2u -196.8383983952 3 ^1B2u -196.7282902376 1 ^3B2u -197.3346855358 2 ^3B2u -196.8561870069 3 ^3B2u -196.8213166035 1 ^1B1g -197.0458576434 2 ^1B1g -197.0452969012 3 ^1B1g -196.8485216812 1 ^3B1g -197.0605344010 2 ^3B1g -197.0461716845 3 ^3B1g -196.8945310058 1 ^1B1u -197.2971491651 2 ^1B1u -197.2761300292 3 ^1B1u -196.7609810883 1 ^3B1u -197.3242174792 2 ^3B1u -197.3054708086 3 ^3B1u -196.7867109893 1 ^1B2g -197.3253201685 2 ^1B2g -197.1791670545 3 ^1B2g -196.7603971757 1 ^3B2g -197.3411709292 2 ^3B2g -197.1818343396 3 ^3B2g -196.8078927407 1 ^1B3g -197.3253201685 2 ^1B3g -197.1791670545 3 ^1B3g -196.7603971757 1 ^3B3g -197.3411709292 2 ^3B3g -197.1818343396 3 ^3B3g -196.8078927406 1 ^1Au -197.2971555173 2 ^1Au -197.2918315332 3 ^1Au -196.7983655508 1 ^3Au -197.3054629161 2 ^3Au -197.2901340790 3 ^3Au -196.8587114743 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 153815.162 38571.454 Date and time (Linux) : Thu Jan 23 06:47:28 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 42 hours 43 minutes 39 seconds Total wall time used in DALTON: 10 hours 42 minutes 53 seconds Date and time (Linux) : Thu Jan 23 06:47:28 2020 Host name : nazare089.cluster