************************************************************************ *************** 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 20:02:03 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.540293411 2.84D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998726 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.745987656 6.23D-01 -2.06D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995453 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.758065016 1.34D-01 -1.21D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999087 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.759175826 4.56D-02 -1.11D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.759272153 7.50D-03 -9.63D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998114 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.759275009 8.87D-04 -2.86D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998061 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.759275063 1.05D-04 -5.41D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998064 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.759275063 1.02D-05 -7.77D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998064 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.759275063 9.18D-07 -7.96D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.759275063481 9.18D-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 -26.40749452 -1.89778758 -0.83073105 0.45818365 0.63454245 1.39066385 1.94317180 2.02349668 2.51598866 4.07606770 4.47491901 5.05924523 5.19342003 5.20945106 6.71110399 10.59342031 11.19881465 11.88297289 11.92814956 14.68109613 14.87276799 14.89873630 15.08994223 2 B3u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737 4.31536189 5.12372649 5.58521936 11.22466521 11.62269064 14.32438890 14.74499045 15.09591861 15.79509196 31.13811241 33.84392204 3 B2u -0.86626792 0.54955026 1.49981937 2.08078994 4.18088737 4.31536189 5.12372649 5.58521936 11.22466521 11.62269064 14.32438890 14.74499045 15.09591861 15.79509196 31.13811241 33.84392204 4 B1g 1.39066385 4.07606770 5.19342003 11.19881465 11.88297289 14.87276799 15.08994223 31.17651511 5 B1u -26.40707298 -1.43467599 0.26204956 0.57028344 0.94004617 1.79298449 1.99060827 2.40349517 3.80324888 4.86233161 5.17822197 5.35965250 5.47710399 6.76363383 8.31253402 11.44244084 11.93719585 12.90647443 13.28664825 14.41091696 14.93827909 15.63033113 6 B2g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542 5.23585568 5.55739880 6.59658459 12.13201871 13.62807547 14.39667270 15.24886073 15.46173257 16.76400099 31.78156469 34.27311989 7 B3g -0.61722814 0.67134093 2.15536001 2.48860458 4.65329542 5.23585568 5.55739880 6.59658459 12.13201871 13.62807547 14.39667270 15.24886073 15.46173257 16.76400099 31.78156469 34.27311989 8 Au 1.79298449 5.17822197 5.47710399 11.93719585 12.90647443 14.93827909 15.63033113 31.42189187 E(LUMO) : 0.26204956 au (symmetry 5) - E(HOMO) : -0.61722814 au (symmetry 7) ------------------------------------------ gap : 0.87927771 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.610 0.323 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.759275063481 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.976666367829 @ Final gradient norm: 0.000000918244 Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.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 0.7083 -0.0075 0.0036 0.0869 -0.0173 -0.0000 0.2046 2 F :s 0.0049 0.6283 0.2112 0.0605 -0.0375 -0.0000 1.1640 3 F :s -0.0001 0.0039 -0.0173 -0.8727 0.2244 -0.0000 -2.1113 4 F :s -0.0016 -0.0063 0.0103 0.0604 -0.0155 0.0000 2.1756 5 F :s -0.0019 -0.0552 0.1525 3.0840 -0.4421 0.0000 3.4068 6 F :pz -0.0066 -0.1471 0.6447 -0.1180 -0.1908 0.0000 -0.0497 7 F :pz 0.0033 -0.0107 -0.0037 0.1069 0.5723 -0.0000 -0.5115 8 F :pz 0.0040 0.0211 0.0108 -0.5434 -2.6056 0.0000 2.0668 9 F :pz 0.0015 0.0262 -0.0379 0.2689 1.4298 -0.0000 -0.6171 10 F :dxx -0.0005 0.0010 0.0009 -0.0316 0.0055 -0.0041 -0.0705 11 F :dyy -0.0005 0.0010 0.0009 -0.0316 0.0055 0.0041 -0.0705 12 F :dzz -0.0001 0.0027 -0.0031 -0.0321 0.0094 0.0000 -0.0644 13 F :dxx 0.0011 -0.0023 0.0004 -0.0587 0.0119 -0.0263 -0.1629 14 F :dyy 0.0011 -0.0023 0.0004 -0.0587 0.0119 0.0263 -0.1629 15 F :dzz -0.0007 0.0030 -0.0066 -0.0640 0.0243 -0.0000 -0.1271 16 F :dxx 0.0000 0.0009 -0.0084 -0.5762 0.1604 -0.3357 -1.3174 17 F :dyy 0.0000 0.0009 -0.0084 -0.5762 0.1604 0.3357 -1.3174 18 F :dzz 0.0001 0.0096 -0.0270 -0.5783 0.1478 -0.0000 -0.9386 19 F :fxxz -0.0001 0.0004 -0.0005 0.0029 0.0140 0.0000 -0.0093 20 F :fyyz -0.0001 0.0004 -0.0005 0.0029 0.0140 -0.0000 -0.0093 21 F :fzzz -0.0001 -0.0004 0.0009 0.0033 0.0111 0.0000 -0.0078 22 F :fxxz -0.0002 -0.0010 -0.0032 0.0529 0.2784 0.0063 -0.2349 23 F :fyyz -0.0002 -0.0010 -0.0032 0.0529 0.2784 -0.0063 -0.2349 24 F :fzzz -0.0002 -0.0046 0.0019 0.0573 0.2690 -0.0000 -0.2234 25 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 0.0069 -0.0228 26 F :g500 -0.0003 0.0005 -0.0001 -0.0213 0.0047 -0.0000 -0.0456 27 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 0.0069 -0.0501 28 F :g500 -0.0001 0.0002 -0.0000 -0.0106 0.0023 -0.0069 -0.0228 29 F :g500 -0.0001 0.0005 -0.0002 -0.0204 0.0044 -0.0069 -0.0501 30 F :g500 0.0000 0.0009 -0.0010 -0.0108 0.0043 0.0000 -0.0288 Orbital 8 9 10 11 12 13 1 F :s -0.1081 0.0304 -0.0000 -0.0533 0.4034 -0.0000 2 F :s -0.6938 0.2429 0.0000 0.1304 0.8964 -0.0000 3 F :s 0.9743 -0.4385 0.0000 1.0664 -5.5439 -0.0000 4 F :s -1.3839 1.3503 -0.0000 -2.1920 9.0971 0.0000 5 F :s -1.1928 -0.1810 0.0000 -0.1417 2.9034 0.0000 6 F :pz -0.3774 -0.5199 -0.0000 -0.6487 -0.1770 0.0000 7 F :pz -1.1695 -1.4953 0.0000 0.4123 0.0227 -0.0000 8 F :pz 5.2013 5.5543 -0.0000 -1.2871 -0.3355 0.0000 9 F :pz -0.9643 -0.2699 -0.0000 0.0914 0.0158 -0.0000 10 F :dxx 0.0320 -0.0120 0.0045 0.0587 -0.1623 0.0735 11 F :dyy 0.0320 -0.0120 -0.0045 0.0587 -0.1623 -0.0735 12 F :dzz 0.0356 -0.0046 -0.0000 -0.0344 -0.1881 0.0000 13 F :dxx 0.0534 -0.0052 -0.0094 0.0751 -0.4095 0.0204 14 F :dyy 0.0534 -0.0052 0.0094 0.0751 -0.4095 -0.0204 15 F :dzz 0.1054 -0.0897 0.0000 0.0976 -0.4235 -0.0000 16 F :dxx 0.3249 0.0712 -0.0711 0.0187 -1.4893 -0.2258 17 F :dyy 0.3249 0.0712 0.0711 0.0187 -1.4893 0.2258 18 F :dzz 0.8089 -0.5508 0.0000 0.4976 -1.4525 -0.0000 19 F :fxxz -0.0251 -0.0236 0.0301 0.0131 0.0072 -0.0023 20 F :fyyz -0.0251 -0.0236 -0.0301 0.0131 0.0072 0.0023 21 F :fzzz -0.0233 -0.0215 0.0000 0.0134 0.0088 0.0000 22 F :fxxz -0.5581 -0.6418 -0.3322 0.1786 0.0138 0.0135 23 F :fyyz -0.5581 -0.6418 0.3322 0.1786 0.0138 -0.0135 24 F :fzzz -0.5494 -0.6622 0.0000 0.3115 0.1131 -0.0000 25 F :g500 0.0145 -0.0106 0.0041 0.0304 -0.0570 0.0474 26 F :g500 0.0290 -0.0211 0.0000 0.0607 -0.1140 -0.0000 27 F :g500 0.0180 0.0025 0.0088 -0.0094 -0.1268 0.0533 28 F :g500 0.0145 -0.0106 -0.0041 0.0304 -0.0570 -0.0474 29 F :g500 0.0180 0.0025 -0.0088 -0.0094 -0.1268 -0.0533 30 F :g500 0.0044 0.0066 -0.0000 -0.0292 -0.0758 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664 2 F :px -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526 3 F :px 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812 4 F :px -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531 5 F :dxz -0.0030 0.0019 0.0093 0.0006 0.0647 -0.0000 0.0304 6 F :dxz -0.0039 -0.0001 0.0673 0.0190 -0.0147 -0.0000 0.0081 7 F :dxz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161 8 F :fxxx -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701 9 F :fxyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701 10 F :fxzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780 11 F :fxxx -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441 12 F :fxyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441 13 F :fxzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243 14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165 15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165 16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193 Orbital 8 9 10 11 1 F :px -0.0119 -0.1004 -0.0000 5.3174 2 F :px 0.0637 -0.0376 0.0000 -2.5285 3 F :px -0.3335 0.8002 0.0000 -5.7788 4 F :px 0.0033 -0.0375 0.0000 -1.0861 5 F :dxz -0.1481 -0.0290 0.0000 -0.0227 6 F :dxz 0.0412 0.6074 -0.0000 0.3213 7 F :dxz 0.4363 -0.0551 -0.0000 -0.0013 8 F :fxxx 0.0007 -0.0317 -0.0025 0.0409 9 F :fxyy 0.0007 -0.0317 0.0075 0.0409 10 F :fxzz 0.0216 0.0483 0.0000 0.0558 11 F :fxxx 0.1359 -0.0954 -0.0054 0.5667 12 F :fxyy 0.1359 -0.0954 0.0162 0.5667 13 F :fxzz -0.1793 -0.1586 -0.0000 0.5410 14 F :g500 -0.0861 0.0916 -0.1428 -0.0441 15 F :g500 -0.0861 0.0916 0.4284 -0.0441 16 F :g500 -0.1140 -0.2609 0.0000 -0.0322 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6757 -0.3174 0.1912 -0.7134 0.2198 -0.0000 -0.5664 2 F :py -0.0044 0.5007 0.0365 -1.6199 -0.3060 0.0000 1.2526 3 F :py 0.0027 -2.3794 -0.1186 6.9692 1.5342 0.0000 -6.7812 4 F :py -0.0325 1.0682 -0.0278 -0.6661 -0.2279 -0.0000 0.6531 5 F :dyz -0.0030 0.0019 0.0093 0.0006 0.0647 0.0000 0.0304 6 F :dyz -0.0039 -0.0001 0.0673 0.0190 -0.0147 0.0000 0.0081 7 F :dyz -0.0150 0.0212 0.6224 0.1437 -0.2856 0.0000 -0.1161 8 F :fxxy -0.0000 0.0127 0.0016 -0.0322 -0.0204 -0.0421 0.0701 9 F :fyyy -0.0000 0.0127 0.0016 -0.0322 -0.0204 0.0140 0.0701 10 F :fyzz 0.0011 0.0111 -0.0025 -0.0322 0.0055 -0.0000 0.0780 11 F :fxxy -0.0012 0.2479 0.0137 -0.7577 -0.1447 0.4416 1.0441 12 F :fyyy -0.0012 0.2479 0.0137 -0.7577 -0.1447 -0.1472 1.0441 13 F :fyzz 0.0039 0.2496 0.0324 -0.7647 -0.5546 -0.0000 0.9243 14 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 -0.0071 0.0165 15 F :g500 -0.0004 -0.0008 -0.0125 -0.0014 0.0483 0.0024 0.0165 16 F :g500 -0.0011 0.0007 -0.0123 -0.0037 0.0484 0.0000 0.0193 Orbital 8 9 10 11 1 F :py -0.0119 -0.1004 -0.0000 5.3174 2 F :py 0.0637 -0.0376 0.0000 -2.5285 3 F :py -0.3335 0.8002 0.0000 -5.7788 4 F :py 0.0033 -0.0375 0.0000 -1.0861 5 F :dyz -0.1481 -0.0290 0.0000 -0.0227 6 F :dyz 0.0412 0.6074 -0.0000 0.3213 7 F :dyz 0.4363 -0.0551 -0.0000 -0.0013 8 F :fxxy 0.0007 -0.0317 0.0075 0.0409 9 F :fyyy 0.0007 -0.0317 -0.0025 0.0409 10 F :fyzz 0.0216 0.0483 0.0000 0.0558 11 F :fxxy 0.1359 -0.0954 0.0162 0.5667 12 F :fyyy 0.1359 -0.0954 -0.0054 0.5667 13 F :fyzz -0.1793 -0.1586 -0.0000 0.5410 14 F :g500 -0.0861 0.0916 0.4284 -0.0441 15 F :g500 -0.0861 0.0916 -0.1428 -0.0441 16 F :g500 -0.1140 -0.2609 0.0000 -0.0322 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0081 -0.0091 0.1471 -0.0076 0.0000 -0.1781 -0.0414 2 F :dxy 0.0526 0.0189 0.0407 -0.0913 -0.0000 3.8854 1.0329 3 F :dxy 0.6715 0.1422 -0.4517 -0.0073 -0.0000 0.1065 -0.0013 4 F :fxyz -0.0001 -0.0602 -0.0045 0.0020 0.0000 -0.2109 0.7815 5 F :fxyz -0.0126 0.6643 0.0270 0.0731 0.0000 0.0850 -0.3035 6 F :g500 -0.0137 -0.0083 0.0949 -0.0648 -0.2039 -0.4953 -0.1286 7 F :g500 -0.0137 -0.0083 0.0949 -0.0648 0.2039 -0.4953 -0.1286 8 F :g500 -0.0139 -0.0175 0.1066 0.4551 0.0000 -0.4717 -0.1434 Orbital 8 1 F :dxy -3.7854 2 F :dxy 15.3347 3 F :dxy -0.4279 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6440 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0038 0.0025 -0.0307 0.0968 -0.0000 -0.0915 2 F :s 0.0047 0.6999 -0.3019 -0.1210 0.1402 -0.0000 -0.5202 3 F :s -0.0001 0.0076 0.0229 0.1488 -1.3196 -0.0000 0.5298 4 F :s -0.0011 0.0082 0.0395 -0.0380 -1.2186 0.0000 -0.2721 5 F :s -0.0013 0.0247 -1.3697 0.9756 11.6043 0.0000 1.1201 6 F :pz -0.0063 0.1462 0.6010 0.5450 0.0739 -0.0000 -0.7483 7 F :pz 0.0037 -0.0011 0.0701 -0.1894 -0.1046 0.0000 -0.4038 8 F :pz 0.0012 -0.0221 -0.3414 1.0498 0.5068 0.0000 1.8998 9 F :pz 0.0012 -0.0200 1.0901 -1.7532 -3.4573 0.0000 -1.3510 10 F :dxx -0.0005 0.0023 -0.0022 0.0074 -0.0384 -0.0023 0.0218 11 F :dyy -0.0005 0.0023 -0.0022 0.0074 -0.0384 0.0023 0.0218 12 F :dzz -0.0001 0.0003 -0.0018 0.0158 -0.0348 -0.0000 0.0425 13 F :dxx 0.0011 -0.0003 -0.0027 0.0161 -0.0882 -0.0390 0.0510 14 F :dyy 0.0011 -0.0003 -0.0027 0.0161 -0.0882 0.0390 0.0510 15 F :dzz -0.0009 -0.0010 0.0177 -0.0216 -0.1277 -0.0000 -0.0365 16 F :dxx 0.0000 0.0054 0.0424 0.0416 -1.1614 -0.4190 0.1572 17 F :dyy 0.0000 0.0054 0.0424 0.0416 -1.1614 0.4190 0.1572 18 F :dzz 0.0006 -0.0008 -0.0349 0.3552 -0.9622 0.0000 1.3086 19 F :fxxz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 0.0003 -0.0289 20 F :fyyz -0.0001 -0.0000 0.0043 -0.0111 -0.0030 -0.0003 -0.0289 21 F :fzzz -0.0001 0.0003 0.0028 -0.0065 -0.0014 0.0000 -0.0163 22 F :fxxz 0.0001 0.0009 0.0420 -0.1107 -0.0448 -0.0052 -0.2571 23 F :fyyz 0.0001 0.0009 0.0420 -0.1107 -0.0448 0.0052 -0.2571 24 F :fzzz -0.0000 0.0017 0.0578 -0.1597 -0.0837 -0.0000 -0.3974 25 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 0.0089 0.0074 26 F :g500 -0.0003 0.0009 -0.0001 0.0041 -0.0275 -0.0000 0.0147 27 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 0.0078 0.0119 28 F :g500 -0.0002 0.0004 -0.0001 0.0020 -0.0138 -0.0089 0.0074 29 F :g500 -0.0001 0.0006 -0.0001 0.0041 -0.0289 -0.0078 0.0119 30 F :g500 0.0000 0.0001 -0.0013 0.0069 -0.0100 0.0000 0.0171 Orbital 8 9 10 11 12 1 F :s -0.2151 0.0499 0.0258 0.0000 0.3915 2 F :s -1.2463 0.2475 -0.0046 0.0000 0.8677 3 F :s 2.7971 -1.1903 0.8943 0.0000 -6.6304 4 F :s -1.3628 -0.4932 -1.5717 -0.0000 9.5385 5 F :s -11.7186 -0.3033 -3.9893 0.0000 8.7246 6 F :pz 0.1213 0.2500 -0.2169 0.0000 -0.1669 7 F :pz 0.0955 -4.7636 0.0525 -0.0000 0.1944 8 F :pz -0.3428 19.5040 -1.3864 0.0000 -1.1797 9 F :pz 2.6925 0.1794 1.7266 -0.0000 -1.4953 10 F :dxx 0.0788 -0.0275 -0.0116 -0.0534 -0.1641 11 F :dyy 0.0788 -0.0275 -0.0116 0.0534 -0.1641 12 F :dzz 0.0617 -0.0014 -0.0003 0.0000 -0.1857 13 F :dxx 0.2075 -0.0590 0.0006 -0.0101 -0.4828 14 F :dyy 0.2075 -0.0590 0.0006 0.0101 -0.4828 15 F :dzz 0.2430 -0.1823 0.3411 0.0000 -0.6202 16 F :dxx 2.0870 -0.4931 0.6077 0.1289 -2.2966 17 F :dyy 2.0870 -0.4931 0.6077 -0.1289 -2.2966 18 F :dzz 1.2369 -3.1695 -0.9297 -0.0000 -1.5739 19 F :fxxz 0.0053 -0.0220 0.0688 -0.0216 0.0071 20 F :fyyz 0.0053 -0.0220 0.0688 0.0216 0.0071 21 F :fzzz -0.0002 -0.0274 0.0401 -0.0000 0.0133 22 F :fxxz 0.0380 -1.7085 0.3920 0.2975 0.1514 23 F :fyyz 0.0380 -1.7085 0.3920 -0.2975 0.1514 24 F :fzzz 0.1236 -1.7756 0.7668 -0.0000 0.0267 25 F :g500 0.0279 -0.0179 -0.0000 -0.0347 -0.0614 26 F :g500 0.0559 -0.0358 -0.0001 0.0000 -0.1227 27 F :g500 0.0604 -0.0049 0.0214 -0.0276 -0.1419 28 F :g500 0.0279 -0.0179 -0.0000 0.0347 -0.0614 29 F :g500 0.0604 -0.0049 0.0214 0.0276 -0.1419 30 F :g500 0.0217 0.0136 -0.0112 0.0000 -0.0634 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304 2 F :px -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229 3 F :px -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912 4 F :px 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540 5 F :dxz 0.0002 0.0020 0.0017 0.0093 -0.0000 0.0510 0.1679 6 F :dxz 0.0002 0.0053 0.0593 -0.0977 0.0000 0.0303 -0.0025 7 F :dxz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094 8 F :fxxx 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179 9 F :fxyy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179 10 F :fxzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351 11 F :fxxx 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943 12 F :fxyy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943 13 F :fxzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986 14 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120 15 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120 16 F :g500 0.0002 0.0005 -0.0092 0.0198 -0.0000 0.0260 0.0909 Orbital 8 9 10 11 1 F :px -0.0471 0.0000 1.5642 4.9530 2 F :px -0.6744 -0.0000 -0.6650 -2.2838 3 F :px 2.4283 -0.0000 -1.8867 -5.7101 4 F :px 0.1168 -0.0000 -0.4054 -0.8650 5 F :dxz -0.0122 0.0000 -0.0767 0.0481 6 F :dxz -0.0329 -0.0000 1.6333 -1.2166 7 F :dxz -1.2461 -0.0000 0.3913 -0.1562 8 F :fxxx 0.0143 0.0072 0.0450 0.0279 9 F :fxyy 0.0143 -0.0216 0.0450 0.0279 10 F :fxzz -0.0487 -0.0000 -0.1236 0.0866 11 F :fxxx -0.3808 0.0024 0.1832 0.5582 12 F :fxyy -0.3808 -0.0072 0.1832 0.5582 13 F :fxzz 0.6194 0.0000 0.0077 0.6266 14 F :g500 -0.0030 -0.1457 -0.3485 0.1834 15 F :g500 -0.0030 0.4372 -0.3485 0.1834 16 F :g500 0.0157 0.0000 -0.0057 0.1111 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7585 -0.3085 -0.5520 -0.3241 0.0000 -0.5703 0.3304 2 F :py -0.0032 0.5718 -1.3301 -1.5035 -0.0000 1.4897 -0.8229 3 F :py -0.0004 -2.6522 5.7382 6.1339 0.0000 -7.6709 3.4912 4 F :py 0.0340 1.7965 -1.2156 -0.3258 -0.0000 1.0249 -0.0540 5 F :dyz 0.0002 0.0020 0.0017 0.0093 0.0000 0.0510 0.1679 6 F :dyz 0.0002 0.0053 0.0593 -0.0977 -0.0000 0.0303 -0.0025 7 F :dyz 0.0015 -0.0225 0.7273 -1.2095 -0.0000 -0.1862 -1.1094 8 F :fxxy 0.0002 0.0123 -0.0257 -0.0194 -0.0401 0.0717 -0.0179 9 F :fyyy 0.0002 0.0123 -0.0257 -0.0194 0.0134 0.0717 -0.0179 10 F :fyzz 0.0006 0.0117 -0.0228 -0.0261 -0.0000 0.0676 -0.0351 11 F :fxxy 0.0005 0.2720 -0.6143 -0.6473 0.4633 1.1077 -0.4943 12 F :fyyy 0.0005 0.2720 -0.6143 -0.6473 -0.1544 1.1077 -0.4943 13 F :fyzz 0.0012 0.2736 -0.6352 -0.6246 -0.0000 1.0956 -0.2986 14 F :g500 -0.0000 0.0020 -0.0158 0.0251 0.0032 0.0334 0.1120 15 F :g500 -0.0000 0.0020 -0.0158 0.0251 -0.0011 0.0334 0.1120 16 F :g500 0.0002 0.0005 -0.0092 0.0198 0.0000 0.0260 0.0909 Orbital 8 9 10 11 1 F :py -0.0471 0.0000 1.5642 4.9530 2 F :py -0.6744 -0.0000 -0.6650 -2.2838 3 F :py 2.4283 -0.0000 -1.8867 -5.7101 4 F :py 0.1168 -0.0000 -0.4054 -0.8650 5 F :dyz -0.0122 0.0000 -0.0767 0.0481 6 F :dyz -0.0329 -0.0000 1.6333 -1.2166 7 F :dyz -1.2461 -0.0000 0.3913 -0.1562 8 F :fxxy 0.0143 -0.0216 0.0450 0.0279 9 F :fyyy 0.0143 0.0072 0.0450 0.0279 10 F :fyzz -0.0487 0.0000 -0.1236 0.0866 11 F :fxxy -0.3808 -0.0072 0.1832 0.5582 12 F :fyyy -0.3808 0.0024 0.1832 0.5582 13 F :fyzz 0.6194 0.0000 0.0077 0.6266 14 F :g500 -0.0030 0.4372 -0.3485 0.1834 15 F :g500 -0.0030 -0.1457 -0.3485 0.1834 16 F :g500 0.0157 0.0000 -0.0057 0.1111 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0046 0.1069 0.1202 -0.0000 0.0033 -0.2018 0.0249 2 F :dxy 0.0780 0.0201 -0.0053 -0.0000 0.0920 4.0834 -0.3461 3 F :dxy 0.8380 -0.2578 -0.5932 -0.0000 0.0816 0.1376 -0.1299 4 F :fxyz -0.0007 0.0433 -0.0483 0.0000 -0.1491 -0.0558 -0.8263 5 F :fxyz 0.0104 -0.5950 0.6371 -0.0000 -0.0792 0.0223 0.5067 6 F :g500 -0.0177 0.0695 0.0765 -0.2043 -0.0937 -0.5129 0.0675 7 F :g500 -0.0177 0.0695 0.0765 0.2043 -0.0937 -0.5129 0.0675 8 F :g500 -0.0157 0.0551 0.0886 -0.0000 0.4618 -0.5423 -0.0787 Orbital 8 1 F :dxy -3.7932 2 F :dxy 15.3367 3 F :dxy -0.4827 6 F :g500 -1.6343 7 F :g500 -1.6343 8 F :g500 -1.6248 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 20:02:04 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3843660943876728 Iter. 1: Coupled cluster CC2 energy : -199.3843264095519885 Iter. 2: Coupled cluster CC2 energy : -199.3890842570176289 Iter. 3: Coupled cluster CC2 energy : -199.3896725006317752 Iter. 4: Coupled cluster CC2 energy : -199.3895832372834036 Iter. 5: Coupled cluster CC2 energy : -199.3895780019064716 Iter. 6: Coupled cluster CC2 energy : -199.3895843614795638 Iter. 7: Coupled cluster CC2 energy : -199.3895842377719418 Iter. 8: Coupled cluster CC2 energy : -199.3895842271150798 Iter. 9: Coupled cluster CC2 energy : -199.3895842226498871 CC2 energy converged to within 0.10D-07 is -199.389584222650 Final 2-norm of the CC vector function: 7.42314845D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total MP2 energy: -199.3843660944 Total CC2 energy: -199.3895842226 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8758941689 23.8342927570 2 0.9141389459 24.8749860786 3 0.9347267994 25.4352100698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.513690053758665 @@ 1 2 -198.475445276733950 @@ 1 3 -198.454857423251212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1861 % Double Excitation Contribution : 3.8139 % ||T1||/||T2|| : 5.0219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.680442 | | 7 7 | 1 1 | 183 | | 0.680442 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.040762 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.040762 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.053192 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.042323 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.053192 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.042323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7973 % Double Excitation Contribution : 5.2027 % ||T1||/||T2|| : 4.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.270472 | | 2 2 | 1 1 | 82 | | -0.219866 | | 3 3 | 1 1 | 97 | | -0.219866 | | 6 6 | 1 1 | 168 | | 0.618990 | | 7 7 | 1 1 | 183 | | 0.618990 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.058526 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.062317 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.046099 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.062317 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.046099 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.045981 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.045981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2181 % Double Excitation Contribution : 3.7819 % ||T1||/||T2|| : 5.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893193 | | 2 2 | 1 1 | 82 | | -0.237155 | | 3 3 | 1 1 | 97 | | -0.237155 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.043163 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.043163 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.039790 | | 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.045052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038894 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8286919430 22.5498548526 2 0.8597174755 23.3941025369 3 0.9116782631 24.8080274933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.560892279652080 @@ 1 2 -198.529866747185594 @@ 1 3 -198.477905959542426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.4759 % / 0.5789 % ||T1||/||T2|| : 9.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.227596 | | 2 2 | 1 1 | 82 | | 0.269593 | | 3 3 | 1 1 | 97 | | 0.269593 | | 6 6 | 1 1 | 168 | | 0.616740 | | 7 7 | 1 1 | 183 | | 0.616740 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024181 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022085 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.022085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.4381 % / 0.8897 % ||T1||/||T2|| : 8.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.204598 | | 3 3 | 1 1 | 97 | | -0.204598 | | 6 6 | 1 1 | 168 | | 0.669447 | | 7 7 | 1 1 | 183 | | -0.669447 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.030217 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.023588 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024611 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | -0.023588 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.024611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7817 % Double Excitation Contribution (+/-): 0.4184 % / 0.7998 % ||T1||/||T2|| : 9.0047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.943340 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.030491 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.022946 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.022946 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024426 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.022123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3107207479 8.4551416519 2 0.7208127353 19.6143122839 3 0.8641733194 23.5153522184 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.078863474793650 @@ 2 2 -198.668771487343491 @@ 2 3 -198.525410903240413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8005 % Double Excitation Contribution : 3.1995 % ||T1||/||T2|| : 5.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.928712 | | 5 6 | 2 1 | 112 | | 0.314720 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.036211 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.074399 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.056873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3009 % Double Excitation Contribution : 4.6991 % ||T1||/||T2|| : 4.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.295933 | | 5 6 | 2 1 | 112 | | 0.919731 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.044415 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.067768 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0495 % Double Excitation Contribution : 5.9505 % ||T1||/||T2|| : 3.9756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.957971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053509 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.057632 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.112533 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.081824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048787 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2563316825 6.9751398975 2 0.7065509094 19.2262282595 3 0.8449515212 22.9923004824 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.133252540155638 @@ 2 2 -198.683033313253929 @@ 2 3 -198.544632701440037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.2742 % / 0.7139 % ||T1||/||T2|| : 10.0100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.929913 | | 5 6 | 2 1 | 112 | | 0.343100 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.020652 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.032803 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.026607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3649 % Double Excitation Contribution (+/-): 0.5558 % / 1.0792 % ||T1||/||T2|| : 7.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.322083 | | 5 6 | 2 1 | 112 | | 0.913332 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.042601 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7434 % Double Excitation Contribution (+/-): 0.8259 % / 1.4307 % ||T1||/||T2|| : 6.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955166 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.038538 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.050239 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.056438 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.041117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030044 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3107207479 8.4551416519 2 0.7208127353 19.6143122839 3 0.8641733194 23.5153522184 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.078863474793650 @@ 3 2 -198.668771487343491 @@ 3 3 -198.525410903240413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8005 % Double Excitation Contribution : 3.1995 % ||T1||/||T2|| : 5.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.928712 | | 5 7 | 2 1 | 120 | | 0.314720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.036211 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.074399 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.056873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3009 % Double Excitation Contribution : 4.6991 % ||T1||/||T2|| : 4.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.295933 | | 5 7 | 2 1 | 120 | | 0.919731 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.044415 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.067768 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0495 % Double Excitation Contribution : 5.9505 % ||T1||/||T2|| : 3.9756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.957971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053509 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.057632 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.112533 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.081824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048787 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2563316825 6.9751398975 2 0.7065509094 19.2262282595 3 0.8449515212 22.9923004824 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.133252540155667 @@ 3 2 -198.683033313253929 @@ 3 3 -198.544632701440037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.2742 % / 0.7139 % ||T1||/||T2|| : 10.0100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.929913 | | 5 7 | 2 1 | 120 | | 0.343100 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.032803 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.026607 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.020652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3649 % Double Excitation Contribution (+/-): 0.5558 % / 1.0792 % ||T1||/||T2|| : 7.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.322083 | | 5 7 | 2 1 | 120 | | 0.913332 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.042601 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7434 % Double Excitation Contribution (+/-): 0.8259 % / 1.4307 % ||T1||/||T2|| : 6.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955166 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.050239 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.038538 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.056438 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.041117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8758943424 23.8342974794 2 0.8760451428 23.8384009662 3 0.9626303631 26.1945046618 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.513689880213093 @@ 4 2 -198.513539079842673 @@ 4 3 -198.426953859575633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8042 % Double Excitation Contribution : 4.1958 % ||T1||/||T2|| : 4.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.679038 | | 7 6 | 1 1 | 71 | | 0.679141 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.053091 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042242 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.053083 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.042235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0221 % Double Excitation Contribution : 3.9779 % ||T1||/||T2|| : 4.9131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.677843 | | 7 6 | 1 1 | 71 | | 0.678003 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.052666 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.041968 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.052653 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.041958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9642 % Double Excitation Contribution : 6.0358 % ||T1||/||T2|| : 3.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.675039 | | 3 2 | 1 1 | 25 | | 0.675106 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.081994 | | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.059411 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.081981 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.059406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049136 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8597178222 23.3941119727 2 0.8765493027 23.8521198538 3 0.9562556753 26.0210405835 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.529866400424964 @@ 4 2 -198.513034919985557 @@ 4 3 -198.433328547350783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.4381 % / 0.8897 % ||T1||/||T2|| : 8.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.204603 | | 3 2 | 1 1 | 25 | | 0.204604 | | 6 7 | 1 1 | 86 | | 0.669445 | | 7 6 | 1 1 | 71 | | 0.669446 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.023589 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.024612 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.023589 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.024612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.5034 % / 1.0265 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.686681 | | 7 6 | 1 1 | 71 | | 0.686688 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.025555 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026695 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.025555 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5476 % Double Excitation Contribution (+/-): 0.9076 % / 1.5448 % ||T1||/||T2|| : 6.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.669962 | | 3 2 | 1 1 | 25 | | 0.670052 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.038796 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.038787 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.042081 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.042071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031320 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6705912743 18.2477168138 2 0.7392404927 20.1157570695 3 0.8199109218 22.3109111110 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.718992948313200 @@ 5 2 -198.650343729982069 @@ 5 3 -198.569673300850411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4392 % Double Excitation Contribution : 3.5608 % ||T1||/||T2|| : 5.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.419393 | | 3 7 | 1 1 | 184 | | 0.419393 | | 5 1 | 1 3 | 57 | | 0.748930 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.053672 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.039870 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.039870 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.047288 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.038077 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.038077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7574 % Double Excitation Contribution : 4.2426 % ||T1||/||T2|| : 4.7508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689565 | | 3 7 | 1 1 | 184 | | -0.689565 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.056311 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.056311 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.044065 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.044065 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.065659 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3837 % Double Excitation Contribution : 4.6163 % ||T1||/||T2|| : 4.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.529329 | | 3 7 | 1 1 | 184 | | -0.529329 | | 5 1 | 1 3 | 57 | | 0.581962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.060456 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.060456 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.044496 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.044887 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.054544 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.044782 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.044782 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.054544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195329 Printed all double excitations greater than 0.042971 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4979855069 13.5508749582 2 0.7057979413 19.2057389543 3 0.7267699887 19.7764173942 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.891598715788120 @@ 5 2 -198.683786281388024 @@ 5 3 -198.662814233970437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4385 % Double Excitation Contribution (+/-): 0.1566 % / 0.4049 % ||T1||/||T2|| : 13.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.917225 | | 5 1 | 2 3 | 58 | | 0.377060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.003899 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007913 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.007431 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.004695 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004475 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006225 | | 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003123 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006225 | | 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003123 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003088 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003829 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011701 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.006843 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.003176 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.003176 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013614 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004107 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006762 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.005567 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007201 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007201 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011100 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005710 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.005872 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003637 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003637 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007164 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003497 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004029 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003235 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.009869 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004939 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008619 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006016 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005672 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007235 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003168 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004643 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003500 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003781 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003313 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003474 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003427 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003101 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003427 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003101 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005672 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007235 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003168 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004643 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003500 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003781 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003313 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003474 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004154 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005601 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003011 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005241 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004226 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003533 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003000 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004226 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003533 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003000 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003281 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006938 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003284 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003382 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.003240 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004216 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003291 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003922 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | 0.003265 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.003472 | | 6 6 2 6 | 6 3 1 1 | 90 170 | (-) 33552 | -0.003073 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003744 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007419 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010312 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003670 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003382 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.003240 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004216 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003291 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003922 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | 0.003265 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.003472 | | 5 7 1 7 | 19 3 3 1 | 75 185 | (-) 36507 | -0.003073 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007419 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010312 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003670 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003744 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003424 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003616 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004171 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005095 | | 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003211 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.003050 | | 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003642 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005525 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006873 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003444 | | 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003459 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003424 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003616 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004171 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005095 | | 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003211 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.003050 | | 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003642 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005525 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006873 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003444 | | 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6664 % Double Excitation Contribution (+/-): 0.5530 % / 0.7805 % ||T1||/||T2|| : 8.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689914 | | 3 7 | 1 1 | 184 | | 0.689914 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.027741 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027741 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.024868 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.024868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5076 % Double Excitation Contribution (+/-): 0.5179 % / 0.9746 % ||T1||/||T2|| : 8.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697302 | | 3 7 | 1 1 | 184 | | 0.697302 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.027920 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027920 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.026738 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.026738 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.026689 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.026689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5341331015 14.5345010454 2 0.6346128589 17.2686943277 3 0.8178041287 22.2535823545 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.855451121105858 @@ 6 2 -198.754971363765065 @@ 6 3 -198.571780093951105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5036 % Double Excitation Contribution : 4.4964 % ||T1||/||T2|| : 4.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.922475 | | 5 2 | 2 1 | 47 | | 0.310225 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.046621 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.073511 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.102815 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5746 % Double Excitation Contribution : 4.4254 % ||T1||/||T2|| : 4.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.964416 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.061270 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.077267 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.052086 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.042313 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048346 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.051949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6615 % Double Excitation Contribution : 4.3385 % ||T1||/||T2|| : 4.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.956837 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.059791 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.073814 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.045883 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.051969 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.044088 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048036 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.041953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041658 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4899466455 13.3321264136 2 0.6219901072 16.9252117832 3 0.8141861392 22.1551318522 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.899637577130306 @@ 6 2 -198.767594115400755 @@ 6 3 -198.575398083448732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7834 % Double Excitation Contribution (+/-): 0.2977 % / 0.9189 % ||T1||/||T2|| : 9.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.931394 | | 5 2 | 2 1 | 47 | | 0.333904 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.033550 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.042157 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.024224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.5529 % / 1.0045 % ||T1||/||T2|| : 7.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.978706 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.030220 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.038498 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.037314 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.027748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.5318 % / 1.0304 % ||T1||/||T2|| : 7.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.967522 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029666 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.036718 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037536 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.025692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024997 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5341331015 14.5345010454 2 0.6346128589 17.2686943277 3 0.8178041287 22.2535823545 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.855451121105858 @@ 7 2 -198.754971363765094 @@ 7 3 -198.571780093951105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5036 % Double Excitation Contribution : 4.4964 % ||T1||/||T2|| : 4.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.922475 | | 5 3 | 2 1 | 55 | | 0.310225 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.046621 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.073511 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.102815 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5746 % Double Excitation Contribution : 4.4254 % ||T1||/||T2|| : 4.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.964416 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.061270 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.077267 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.052086 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048346 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.042313 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.051949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6615 % Double Excitation Contribution : 4.3385 % ||T1||/||T2|| : 4.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.956837 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.059791 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.073814 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.045883 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.044088 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.051969 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.041953 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041658 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4899466455 13.3321264136 2 0.6219901072 16.9252117832 3 0.8141861392 22.1551318522 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.899637577130306 @@ 7 2 -198.767594115400755 @@ 7 3 -198.575398083448732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7834 % Double Excitation Contribution (+/-): 0.2977 % / 0.9189 % ||T1||/||T2|| : 9.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.931394 | | 5 3 | 2 1 | 55 | | 0.333904 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.033550 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.042157 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.024224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.5529 % / 1.0045 % ||T1||/||T2|| : 7.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.978706 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.030220 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.038498 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.027748 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.5318 % / 1.0304 % ||T1||/||T2|| : 7.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.967522 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029666 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.036718 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.025692 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024997 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7392410202 20.1157714240 2 0.7414764368 20.1766002031 3 1.0992534794 29.9122087728 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.650343202465621 @@ 8 2 -198.648107785897309 @@ 8 3 -198.290330743224757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7574 % Double Excitation Contribution : 4.2426 % ||T1||/||T2|| : 4.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689544 | | 3 6 | 1 1 | 71 | | 0.689586 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.056312 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.056308 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044069 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8998 % Double Excitation Contribution : 4.1002 % ||T1||/||T2|| : 4.8362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689874 | | 3 6 | 1 1 | 71 | | -0.689843 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.056339 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.056342 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044083 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0611 % Double Excitation Contribution : 5.9389 % ||T1||/||T2|| : 3.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.684032 | | 7 2 | 1 1 | 25 | | 0.684078 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.058747 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.058742 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.079890 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.079885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193970 Printed all double excitations greater than 0.048740 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7267716232 19.7764618714 2 0.7418809836 20.1876084822 3 1.0920751085 29.7168753646 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.662812599464559 @@ 8 2 -198.647703239070296 @@ 8 3 -198.297509114109232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5076 % Double Excitation Contribution (+/-): 0.5179 % / 0.9745 % ||T1||/||T2|| : 8.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697279 | | 3 6 | 1 1 | 71 | | 0.697324 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.027920 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027918 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.026689 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.026688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.5512 % / 1.0539 % ||T1||/||T2|| : 7.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698802 | | 3 6 | 1 1 | 71 | | -0.698784 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.028544 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.028545 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027279 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6747 % Double Excitation Contribution (+/-): 0.8417 % / 1.4836 % ||T1||/||T2|| : 6.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.695790 | | 7 2 | 1 1 | 25 | | 0.695733 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.037510 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.040657 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.037513 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.040661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197661 Printed all double excitations greater than 0.030498 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3895842226498871 Iter. 1: Coupled cluster CCSD energy : -199.3783543445163389 Iter. 2: Coupled cluster CCSD energy : -199.3855080185098814 Iter. 3: Coupled cluster CCSD energy : -199.3866562859882094 Iter. 4: Coupled cluster CCSD energy : -199.3866812296691364 Iter. 5: Coupled cluster CCSD energy : -199.3867041500859898 Iter. 6: Coupled cluster CCSD energy : -199.3866962966730796 Iter. 7: Coupled cluster CCSD energy : -199.3866941288219437 Iter. 8: Coupled cluster CCSD energy : -199.3866938648945677 Iter. 9: Coupled cluster CCSD energy : -199.3866936798586380 Iter. 10: Coupled cluster CCSD energy : -199.3866936689702243 Iter. 11: Coupled cluster CCSD energy : -199.3866936486321606 Iter. 12: Coupled cluster CCSD energy : -199.3866936466002073 CCSD energy converged to within 0.10D-07 is -199.386693646600 Final 2-norm of the CC vector function: 6.07126602D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3895842226 Total CCSD energy: -199.3866936466 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8194695370 22.2989004196 2 0.8291082089 22.5611820241 3 0.8862582767 24.1163144757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.567224109601426 @@ 1 2 -198.557585437698577 @@ 1 3 -198.500435369932518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5727 % Double Excitation Contribution : 93.4273 % ||T1||/||T2|| : 0.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.179645 | | 7 7 | 1 1 | 183 | | -0.179645 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.520807 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.354186 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.520807 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.354186 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.199957 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.199957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.051275 Printed all double excitations greater than 0.193316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2332 % Double Excitation Contribution : 92.7668 % ||T1||/||T2|| : 0.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.162290 | | 6 6 | 1 1 | 168 | | -0.136599 | | 7 7 | 1 1 | 183 | | -0.136599 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.515597 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.347183 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.515597 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.347183 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.206988 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.206988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.053789 Printed all double excitations greater than 0.192631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8500 % Double Excitation Contribution : 5.1500 % ||T1||/||T2|| : 4.2916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.200876 | | 3 3 | 1 1 | 97 | | 0.200876 | | 6 6 | 1 1 | 168 | | -0.657160 | | 7 7 | 1 1 | 183 | | 0.657160 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.074919 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.074919 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.047961 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.047961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045387 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8309186756 22.6104473293 2 0.8657063842 23.5570690322 3 0.9125686269 24.8322555239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.555774970986789 @@ 1 2 -198.520987262447250 @@ 1 3 -198.474125019722862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0512 % Double Excitation Contribution (+/-): 0.3895 % / 0.5592 % ||T1||/||T2|| : 10.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.245648 | | 2 2 | 1 1 | 82 | | 0.303998 | | 3 3 | 1 1 | 97 | | 0.303998 | | 6 6 | 1 1 | 168 | | 0.595646 | | 7 7 | 1 1 | 183 | | 0.595646 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.021728 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.021111 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.021111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution (+/-): 0.2922 % / 0.8319 % ||T1||/||T2|| : 9.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.256444 | | 3 3 | 1 1 | 97 | | -0.256444 | | 6 6 | 1 1 | 168 | | 0.651746 | | 7 7 | 1 1 | 183 | | -0.651746 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028384 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022861 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.022861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8497 % Double Excitation Contribution (+/-): 0.2971 % / 0.8532 % ||T1||/||T2|| : 9.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.937474 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.025341 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.023456 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021450 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095909749 8.4243989672 2 0.7320094312 19.9189898774 3 0.8771539085 23.8685720150 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.077102671655240 @@ 2 2 -198.654684215411265 @@ 2 3 -198.509539738117326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0790 % Double Excitation Contribution : 3.9210 % ||T1||/||T2|| : 4.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.922010 | | 5 6 | 2 1 | 112 | | 0.322570 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.042905 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.094532 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.062797 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.040234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4916 % Double Excitation Contribution : 4.5084 % ||T1||/||T2|| : 4.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.308792 | | 5 6 | 2 1 | 112 | | 0.910343 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.052509 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.061838 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.062534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6695 % Double Excitation Contribution : 6.3305 % ||T1||/||T2|| : 3.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.949023 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.131135 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.088984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193566 Printed all double excitations greater than 0.050321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2535024854 6.8981535284 2 0.7156192616 19.4729906741 3 0.8566835200 23.3115444082 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.133191161201808 @@ 2 2 -198.671074385048996 @@ 2 3 -198.530010126632817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.2174 % / 0.8793 % ||T1||/||T2|| : 9.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.925802 | | 5 6 | 2 1 | 112 | | 0.351986 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.024910 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.038191 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.028988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5662 % Double Excitation Contribution (+/-): 0.3845 % / 1.0493 % ||T1||/||T2|| : 8.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.223429 | | 5 6 | 1 1 | 111 | | -0.333488 | | 5 6 | 2 1 | 112 | | 0.898773 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.034608 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.034258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8250 % Double Excitation Contribution (+/-): 0.6227 % / 1.5524 % ||T1||/||T2|| : 6.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.939504 | | 1 2 | 2 1 | 47 | | -0.197861 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.032933 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.045841 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.067131 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.045737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095909749 8.4243989672 2 0.7320094312 19.9189898774 3 0.8771539085 23.8685720150 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.077102671655240 @@ 3 2 -198.654684215411265 @@ 3 3 -198.509539738117326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0790 % Double Excitation Contribution : 3.9210 % ||T1||/||T2|| : 4.9501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.922010 | | 5 7 | 2 1 | 120 | | 0.322570 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.042905 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.094532 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.062797 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.040234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4916 % Double Excitation Contribution : 4.5084 % ||T1||/||T2|| : 4.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.308792 | | 5 7 | 2 1 | 120 | | 0.910343 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.052509 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.061838 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.062534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6695 % Double Excitation Contribution : 6.3305 % ||T1||/||T2|| : 3.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.949023 | +-----------------------------------------------------------------------------+ | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.131135 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.088984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193566 Printed all double excitations greater than 0.050321 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2535024854 6.8981535284 2 0.7156192616 19.4729906741 3 0.8566835200 23.3115444082 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.133191161201808 @@ 3 2 -198.671074385048996 @@ 3 3 -198.530010126632789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.2174 % / 0.8793 % ||T1||/||T2|| : 9.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.925802 | | 5 7 | 2 1 | 120 | | 0.351986 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.038191 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.028988 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.024910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5662 % Double Excitation Contribution (+/-): 0.3845 % / 1.0493 % ||T1||/||T2|| : 8.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.223429 | | 5 7 | 1 1 | 119 | | -0.333488 | | 5 7 | 2 1 | 120 | | 0.898773 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.034608 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.034258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8250 % Double Excitation Contribution (+/-): 0.6227 % / 1.5524 % ||T1||/||T2|| : 6.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.939504 | | 1 3 | 2 1 | 55 | | -0.197861 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.045841 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.032933 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.067131 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.045737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8194695461 22.2989006677 2 0.8844225983 24.0663631260 3 0.8862582753 24.1163144373 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.567224100485646 @@ 4 2 -198.502271048310348 @@ 4 3 -198.500435371343087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0431 % Double Excitation Contribution : 95.9569 % ||T1||/||T2|| : 0.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.140898 | | 7 6 | 1 1 | 71 | | -0.140898 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.816960 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.277795 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.277795 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.313661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.040215 Printed all double excitations greater than 0.195915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3690 % Double Excitation Contribution : 3.6310 % ||T1||/||T2|| : 5.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.663945 | | 7 6 | 1 1 | 71 | | 0.663945 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.048346 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.038204 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.048346 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.038204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2428 % Double Excitation Contribution : 6.7572 % ||T1||/||T2|| : 3.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.199160 | | 3 2 | 1 1 | 25 | | 0.199160 | | 6 7 | 1 1 | 86 | | 0.651570 | | 7 6 | 1 1 | 71 | | 0.651570 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.148564 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.067385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193125 Printed all double excitations greater than 0.051989 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7976295472 21.7046040669 2 0.8657081000 23.5571157216 3 0.8861407246 24.1131157208 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.589064099370120 @@ 4 2 -198.520985546644027 @@ 4 3 -198.500552922015117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4627 % Double Excitation Contribution (+/-): 0.3022 % / 90.2351 % ||T1||/||T2|| : 0.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.214783 | | 7 6 | 1 1 | 71 | | -0.214783 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.808006 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.272977 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.272977 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.262445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.061523 Printed all double excitations greater than 0.190302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution (+/-): 0.2923 % / 0.8318 % ||T1||/||T2|| : 9.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.256449 | | 3 2 | 1 1 | 25 | | 0.256449 | | 6 7 | 1 1 | 86 | | 0.651743 | | 7 6 | 1 1 | 71 | | 0.651743 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.022854 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.022854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3077 % Double Excitation Contribution (+/-): 0.3183 % / 1.3740 % ||T1||/||T2|| : 7.6218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.209588 | | 3 2 | 1 1 | 25 | | 0.209588 | | 6 7 | 1 1 | 86 | | -0.667178 | | 7 6 | 1 1 | 71 | | 0.667178 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.058624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026018 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6729870836 18.3129100996 2 0.7482517651 20.3609662648 3 0.8335838343 22.6829699857 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.713706563019798 @@ 5 2 -198.638441881541837 @@ 5 3 -198.553109812322276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0394 % Double Excitation Contribution : 3.9606 % ||T1||/||T2|| : 4.9243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.393725 | | 3 7 | 1 1 | 184 | | 0.393725 | | 5 1 | 1 3 | 57 | | 0.770288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.069994 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.054001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9831 % Double Excitation Contribution : 4.0169 % ||T1||/||T2|| : 4.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.689140 | | 3 7 | 1 1 | 184 | | -0.689140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.054598 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.054598 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.041892 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.041892 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059049 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4721 % Double Excitation Contribution : 4.5279 % ||T1||/||T2|| : 4.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.551121 | | 3 7 | 1 1 | 184 | | -0.551121 | | 5 1 | 1 3 | 57 | | 0.537472 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.057879 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.057879 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.054086 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.046346 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.047779 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042558 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4871934044 13.2572069112 2 0.7109194744 19.3451029614 3 0.7341351988 19.9768349579 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.899500242218352 @@ 5 2 -198.675774172159208 @@ 5 3 -198.652558447751630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3506 % Double Excitation Contribution (+/-): 0.1392 % / 0.5102 % ||T1||/||T2|| : 12.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913673 | | 5 1 | 2 3 | 58 | | 0.383399 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006328 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008655 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009047 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.004730 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004454 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006434 | | 5 1 1 1 | 1 2 3 2 | 57 29 | (-) 5601 | -0.003311 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006434 | | 5 1 1 1 | 16 2 3 2 | 72 29 | (-) 5616 | -0.003311 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004072 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.003932 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005009 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.003843 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011044 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005566 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004723 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004723 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012143 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004046 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006574 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004752 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006903 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004004 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006903 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004004 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012940 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007105 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.007842 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004241 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003707 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003707 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.008719 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004814 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004740 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003452 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008102 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004045 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008479 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006856 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003399 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005633 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007401 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (+) 11398 | 0.003230 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004983 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003418 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003963 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003567 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003657 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003598 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003657 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003598 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003399 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005633 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007401 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (+) 11413 | 0.003230 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004983 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003418 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003963 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003567 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003756 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005228 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003258 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007644 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003983 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003865 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003293 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003983 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003865 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003293 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003264 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007205 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003332 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003488 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004061 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003261 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003627 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.003290 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003423 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007547 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003283 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011456 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.004839 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003488 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004061 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003261 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003627 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.003290 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007547 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003283 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011456 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.004839 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003423 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006776 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003762 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004425 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003386 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007669 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003516 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004608 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004322 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004442 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004905 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004923 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007189 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004052 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003546 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006776 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003762 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004425 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003386 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007669 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003516 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004608 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004322 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004442 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004905 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004923 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007189 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004052 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.003223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7853 % Double Excitation Contribution (+/-): 0.4169 % / 0.7977 % ||T1||/||T2|| : 9.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.687555 | | 3 7 | 1 1 | 184 | | 0.687555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.027875 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027875 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.022215 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.022215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6445 % Double Excitation Contribution (+/-): 0.3670 % / 0.9885 % ||T1||/||T2|| : 8.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.696161 | | 3 7 | 1 1 | 184 | | 0.696161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.027675 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.027675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023285 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239890089 14.2584662425 2 0.6446512396 17.5418525615 3 0.8270852873 22.5061355260 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.862704637719133 @@ 6 2 -198.742042407025934 @@ 6 3 -198.559608359341468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4910 % Double Excitation Contribution : 7.5090 % ||T1||/||T2|| : 3.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.903484 | | 5 2 | 2 1 | 47 | | 0.319386 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.061323 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.094047 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.162590 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.069260 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.064285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7594 % Double Excitation Contribution : 4.2406 % ||T1||/||T2|| : 4.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.963548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.058131 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.074743 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044661 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046076 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.053850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7983 % Double Excitation Contribution : 4.2017 % ||T1||/||T2|| : 4.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.952741 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.055271 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.068457 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.052358 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040996 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4848659232 13.1938729272 2 0.6305480944 17.1580864596 3 0.8213881700 22.3511090797 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.901827723375817 @@ 6 2 -198.756145552200621 @@ 6 3 -198.565305476588435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4393 % Double Excitation Contribution (+/-): 0.2144 % / 1.3463 % ||T1||/||T2|| : 7.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.925374 | | 5 2 | 2 1 | 47 | | 0.344580 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.041964 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.060448 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.3934 % / 0.9630 % ||T1||/||T2|| : 8.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976390 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.028885 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.037992 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.032211 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.3766 % / 1.0597 % ||T1||/||T2|| : 8.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.962017 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.027378 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.034370 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.031755 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.024628 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5239890089 14.2584662425 2 0.6446512396 17.5418525615 3 0.8270852873 22.5061355260 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.862704637719133 @@ 7 2 -198.742042407025934 @@ 7 3 -198.559608359341439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4910 % Double Excitation Contribution : 7.5090 % ||T1||/||T2|| : 3.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.903484 | | 5 3 | 2 1 | 55 | | 0.319386 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.061323 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.094047 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.162590 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.069260 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.064285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7594 % Double Excitation Contribution : 4.2406 % ||T1||/||T2|| : 4.7520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.963548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.058131 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.074743 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044661 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046076 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.053850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7983 % Double Excitation Contribution : 4.2017 % ||T1||/||T2|| : 4.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.952741 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.055271 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.068457 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.052358 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040996 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4848659232 13.1938729272 2 0.6305480944 17.1580864596 3 0.8213881700 22.3511090797 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.901827723375789 @@ 7 2 -198.756145552200621 @@ 7 3 -198.565305476588435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4393 % Double Excitation Contribution (+/-): 0.2144 % / 1.3463 % ||T1||/||T2|| : 7.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.925374 | | 5 3 | 2 1 | 55 | | 0.344580 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.041964 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.060448 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.3934 % / 0.9630 % ||T1||/||T2|| : 8.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976390 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.028885 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.037992 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.032211 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.3766 % / 1.0597 % ||T1||/||T2|| : 8.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.962017 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.027378 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.034370 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.031755 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.024628 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7482516403 20.3609628708 2 0.7501297451 20.4120687008 3 0.9205594613 25.0496971890 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.638442006269997 @@ 8 2 -198.636563901517547 @@ 8 3 -198.466134185321863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9831 % Double Excitation Contribution : 4.0169 % ||T1||/||T2|| : 4.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689141 | | 3 6 | 1 1 | 71 | | 0.689141 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.054598 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.054598 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.041891 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.041891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8406 % Double Excitation Contribution : 4.1594 % ||T1||/||T2|| : 4.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688468 | | 3 6 | 1 1 | 71 | | -0.688468 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.054814 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.054814 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.041828 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.041828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8652 % Double Excitation Contribution : 99.1348 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.045817 | | 3 6 | 1 1 | 71 | | -0.045817 | | 6 3 | 1 1 | 40 | | 0.045667 | | 7 2 | 1 1 | 25 | | -0.045667 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.634054 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.207005 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.208008 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.634054 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.208008 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.207005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.018603 Printed all double excitations greater than 0.199133 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7341354126 19.9768407747 2 0.7507094005 20.4278419280 3 0.9240661351 25.1451186366 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.652558233988401 @@ 8 2 -198.635984246063714 @@ 8 3 -198.462627511538528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6445 % Double Excitation Contribution (+/-): 0.3670 % / 0.9885 % ||T1||/||T2|| : 8.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696161 | | 3 6 | 1 1 | 71 | | 0.696161 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.027673 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6202 % Double Excitation Contribution (+/-): 0.3881 % / 0.9917 % ||T1||/||T2|| : 8.4543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698212 | | 3 6 | 1 1 | 71 | | -0.698212 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.027752 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.027752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2136 % Double Excitation Contribution (+/-): 0.2692 % / 96.5172 % ||T1||/||T2|| : 0.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.075375 | | 3 6 | 1 1 | 71 | | 0.075375 | | 6 3 | 1 1 | 40 | | 0.098721 | | 7 2 | 1 1 | 25 | | 0.098721 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.626146 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.203264 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.204571 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.626146 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.204571 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.203264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.035853 Printed all double excitations greater than 0.196760 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3866936466002073 Iter. 1: Coupled cluster CC3 energy : -199.4047965889108980 Iter. 2: Coupled cluster CC3 energy : -199.4040248174040357 Iter. 3: Coupled cluster CC3 energy : -199.4045602926896947 Iter. 4: Coupled cluster CC3 energy : -199.4046080971533854 Iter. 5: Coupled cluster CC3 energy : -199.4045914026266928 Iter. 6: Coupled cluster CC3 energy : -199.4045912718088971 Iter. 7: Coupled cluster CC3 energy : -199.4045922344784287 Iter. 8: Coupled cluster CC3 energy : -199.4045914488698941 Iter. 9: Coupled cluster CC3 energy : -199.4045915703328831 Iter. 10: Coupled cluster CC3 energy : -199.4045915322475651 Iter. 11: Coupled cluster CC3 energy : -199.4045915487008074 Iter. 12: Coupled cluster CC3 energy : -199.4045915495246959 CC3 energy converged to within 0.10D-07 is -199.404591549525 Final 2-norm of the CC vector function: 6.87463853D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3866936466 Total CC3 energy: -199.4045915495 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.886258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6361394389 17.3102346842 2 0.6559366288 17.8489436246 3 0.8849829495 24.0816110570 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.768452110582871 @@ 1 2 -198.748654920691450 @@ 1 3 -198.519608600065482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5283 % Double Excitation Contribution : 99.4717 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.047742 | | 7 7 | 1 1 | 183 | | -0.047742 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.551809 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373012 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.551809 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.014536 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5933 % Double Excitation Contribution : 98.4067 % ||T1||/||T2|| : 0.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.096960 | | 5 5 | 2 2 | 141 | | 0.031049 | | 6 6 | 1 1 | 168 | | -0.046859 | | 7 7 | 1 1 | 183 | | -0.046859 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.539135 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.364978 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.539135 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.364978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.025245 Printed all double excitations greater than 0.198400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2889 % Double Excitation Contribution : 4.7111 % ||T1||/||T2|| : 4.4974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.661927 | | 7 7 | 1 1 | 183 | | 0.661927 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.051406 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.051406 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044555 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044555 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.057246 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.043812 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.057246 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.043812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043410 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= 0.884983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636179 17.311310 2 0.655972 17.849914 3 0.884980 24.081542 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.519611148207929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5284 % Double Excitation Contribution : 99.4716 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.047752 | | 7 7 | 1 1 | 183 | | -0.047752 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.551808 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373011 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.551808 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.014539 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5933 % Double Excitation Contribution : 98.4067 % ||T1||/||T2|| : 0.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.096960 | | 5 5 | 2 2 | 141 | | 0.031049 | | 6 6 | 1 1 | 168 | | -0.046859 | | 7 7 | 1 1 | 183 | | -0.046859 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.539135 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.364978 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.539135 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.364978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.025245 Printed all double excitations greater than 0.198400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2889 % Double Excitation Contribution : 4.7111 % ||T1||/||T2|| : 4.4974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.661927 | | 7 7 | 1 1 | 183 | | 0.661927 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.051406 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.051406 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044555 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044555 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.057246 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.043812 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.057246 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.043812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043410 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= 0.655972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643401 17.507820 2 0.662548 18.028844 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= 0.662548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643203 17.502446 2 0.662369 18.023984 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= 0.662369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643208 17.502581 2 0.662374 18.024107 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.742217774708649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5652 % Double Excitation Contribution : 99.4348 % ||T1||/||T2|| : 0.0754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.049540 | | 7 7 | 1 1 | 183 | | -0.049540 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.549637 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.373978 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.549637 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.373978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.015036 Printed all double excitations greater than 0.199434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6466 % Double Excitation Contribution : 98.3534 % ||T1||/||T2|| : 0.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.097835 | | 5 5 | 2 2 | 141 | | 0.031370 | | 6 6 | 1 1 | 168 | | -0.048427 | | 7 7 | 1 1 | 183 | | -0.048427 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.537283 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.365787 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.537283 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.365787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.025664 Printed all double excitations greater than 0.198347 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643779 17.518129 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643764 17.517698 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.760827981472062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5676 % Double Excitation Contribution : 99.4324 % ||T1||/||T2|| : 0.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.049657 | | 7 7 | 1 1 | 183 | | -0.049657 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.549474 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.374046 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.549474 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.374046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.015068 Printed all double excitations greater than 0.199432 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.912569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8328958015 22.6642476607 2 0.8668589230 23.5884312105 3 0.9105199894 24.7765092630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.571695748054196 @@ 1 2 -198.537732626490282 @@ 1 3 -198.494071560102299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.5155 % / 0.7018 % ||T1||/||T2|| : 9.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.252161 | | 2 2 | 1 1 | 82 | | 0.304180 | | 3 3 | 1 1 | 97 | | 0.304180 | | 6 6 | 1 1 | 168 | | 0.592972 | | 7 7 | 1 1 | 183 | | 0.592972 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026955 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024469 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.3782 % / 1.0791 % ||T1||/||T2|| : 8.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.256198 | | 3 3 | 1 1 | 97 | | -0.256198 | | 6 6 | 1 1 | 168 | | 0.650496 | | 7 7 | 1 1 | 183 | | -0.650496 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.035044 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026804 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.3887 % / 1.1152 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.934369 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025025 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025025 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029136 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025870 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025870 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.028030 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.028196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 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= 0.910520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832890 22.664090 2 0.866852 23.588248 3 0.910516 24.776405 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.494075405936258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7826 % Double Excitation Contribution (+/-): 0.5155 % / 0.7018 % ||T1||/||T2|| : 9.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.252154 | | 2 2 | 1 1 | 82 | | 0.304180 | | 3 3 | 1 1 | 97 | | 0.304180 | | 6 6 | 1 1 | 168 | | 0.592973 | | 7 7 | 1 1 | 183 | | 0.592973 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026955 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024469 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.3782 % / 1.0791 % ||T1||/||T2|| : 8.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.256198 | | 3 3 | 1 1 | 97 | | -0.256198 | | 6 6 | 1 1 | 168 | | 0.650496 | | 7 7 | 1 1 | 183 | | -0.650496 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.035044 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026804 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.3887 % / 1.1152 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.934371 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025025 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025025 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029136 | | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.025870 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.025870 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.028030 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.028196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 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= 0.866852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832836 22.662627 2 0.866805 23.586955 Converged root to diff. 0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.537786891430329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7861 % Double Excitation Contribution (+/-): 0.5136 % / 0.7004 % ||T1||/||T2|| : 9.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.252129 | | 2 2 | 1 1 | 82 | | 0.304151 | | 3 3 | 1 1 | 97 | | 0.304151 | | 6 6 | 1 1 | 168 | | 0.593009 | | 7 7 | 1 1 | 183 | | 0.593009 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026870 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024434 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5471 % Double Excitation Contribution (+/-): 0.3771 % / 1.0758 % ||T1||/||T2|| : 8.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.256142 | | 3 3 | 1 1 | 97 | | -0.256142 | | 6 6 | 1 1 | 168 | | 0.650536 | | 7 7 | 1 1 | 183 | | -0.650536 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034943 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026762 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.026762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024107 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832796 22.661540 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.571795250391489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.5124 % / 0.6993 % ||T1||/||T2|| : 9.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.252110 | | 2 2 | 1 1 | 82 | | 0.304125 | | 3 3 | 1 1 | 97 | | 0.304125 | | 6 6 | 1 1 | 168 | | 0.593039 | | 7 7 | 1 1 | 183 | | 0.593039 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026822 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024411 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022016 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.877154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076472404 8.3715072600 2 0.7302255374 19.8704476581 3 0.8719855754 23.7279345164 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.096944309110341 @@ 2 2 -198.674366012125063 @@ 2 3 -198.532605974174430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1048 % Double Excitation Contribution : 4.8952 % ||T1||/||T2|| : 4.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.916464 | | 5 6 | 2 1 | 112 | | 0.323412 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045547 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.113086 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072887 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7379 % Double Excitation Contribution : 6.2621 % ||T1||/||T2|| : 3.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.310659 | | 5 6 | 2 1 | 112 | | 0.900912 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.070090 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.056598 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073746 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071440 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.050395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193637 Printed all double excitations greater than 0.050049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3560 % Double Excitation Contribution : 9.6440 % ||T1||/||T2|| : 3.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.935496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.062204 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.178375 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.111389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062110 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= 0.871986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307652 8.371646 2 0.730224 19.870419 3 0.871986 23.727940 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.532605759969812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1049 % Double Excitation Contribution : 4.8951 % ||T1||/||T2|| : 4.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.916468 | | 5 6 | 2 1 | 112 | | 0.323402 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045546 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.113084 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072886 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7407 % Double Excitation Contribution : 6.2593 % ||T1||/||T2|| : 3.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.310644 | | 5 6 | 2 1 | 112 | | 0.900933 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.070067 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.056573 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073733 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071431 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.050378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193640 Printed all double excitations greater than 0.050037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3606 % Double Excitation Contribution : 9.6394 % ||T1||/||T2|| : 3.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.935520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.062179 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.178330 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.111370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062095 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= 0.730224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307833 8.376568 2 0.730164 19.868782 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.674427228047904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1328 % Double Excitation Contribution : 4.8672 % ||T1||/||T2|| : 4.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.916706 | | 5 6 | 2 1 | 112 | | 0.323163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045499 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.112598 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072648 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8235 % Double Excitation Contribution : 6.1765 % ||T1||/||T2|| : 3.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | -0.310239 | | 5 6 | 2 1 | 112 | | 0.901548 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.069186 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.055731 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.073371 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.071200 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.049818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049705 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308335 8.390211 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308334 8.390199 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.096257386942767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2039 % Double Excitation Contribution : 4.7961 % ||T1||/||T2|| : 4.4554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.917303 | | 5 6 | 2 1 | 112 | | 0.322576 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.045380 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.111338 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.072024 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.047699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043800 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.856684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2524627797 6.8698616980 2 0.7144317832 19.4406777456 3 0.8522408127 23.1906521928 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.152128769793563 @@ 2 2 -198.690159766284040 @@ 2 3 -198.552350736861257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2551 % / 1.0977 % ||T1||/||T2|| : 8.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.923520 | | 5 6 | 2 1 | 112 | | 0.354364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029058 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045799 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9786 % Double Excitation Contribution (+/-): 0.5459 % / 1.4755 % ||T1||/||T2|| : 6.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.219259 | | 5 6 | 1 1 | 111 | | -0.338261 | | 5 6 | 2 1 | 112 | | 0.894653 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.029137 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040927 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6233 % Double Excitation Contribution (+/-): 0.9486 % / 2.4281 % ||T1||/||T2|| : 5.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.939342 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039837 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060697 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.091994 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.057638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036751 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= 0.852241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252462 6.869842 2 0.714415 19.440235 3 0.852239 23.190601 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.552352626433674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2551 % / 1.0977 % ||T1||/||T2|| : 8.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.923524 | | 5 6 | 2 1 | 112 | | 0.354352 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029058 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045799 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9788 % Double Excitation Contribution (+/-): 0.5458 % / 1.4754 % ||T1||/||T2|| : 6.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.219257 | | 5 6 | 1 1 | 111 | | -0.338239 | | 5 6 | 2 1 | 112 | | 0.894663 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.029135 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040924 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6248 % Double Excitation Contribution (+/-): 0.9482 % / 2.4271 % ||T1||/||T2|| : 5.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.939349 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039833 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060686 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.091974 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.057631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 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= 0.714415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252626 6.874290 2 0.714351 19.438470 Converged root to diff. 0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.690240905627832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.2539 % / 1.0913 % ||T1||/||T2|| : 8.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.923667 | | 5 6 | 2 1 | 112 | | 0.354094 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028905 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.045602 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0062 % Double Excitation Contribution (+/-): 0.5380 % / 1.4558 % ||T1||/||T2|| : 7.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.219083 | | 5 6 | 1 1 | 111 | | -0.337782 | | 5 6 | 2 1 | 112 | | 0.895042 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.028712 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.040677 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028240 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253134 6.888114 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253134 6.888115 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.151457976401900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6769 % Double Excitation Contribution (+/-): 0.2508 % / 1.0723 % ||T1||/||T2|| : 8.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.924066 | | 5 6 | 2 1 | 112 | | 0.353377 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028477 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.044984 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.033034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.877154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076472404 8.3715072600 2 0.7302255374 19.8704476581 3 0.8719855754 23.7279345164 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.096944309110370 @@ 3 2 -198.674366012125091 @@ 3 3 -198.532605974174430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1048 % Double Excitation Contribution : 4.8952 % ||T1||/||T2|| : 4.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.916464 | | 5 7 | 2 1 | 120 | | 0.323412 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045547 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.113086 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072887 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7379 % Double Excitation Contribution : 6.2621 % ||T1||/||T2|| : 3.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.310659 | | 5 7 | 2 1 | 120 | | 0.900912 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.056598 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.070090 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073746 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071440 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.050395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193637 Printed all double excitations greater than 0.050049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3560 % Double Excitation Contribution : 9.6440 % ||T1||/||T2|| : 3.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.935496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.062204 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.178375 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.111389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062110 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= 0.871986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307652 8.371646 2 0.730224 19.870419 3 0.871986 23.727940 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.532605759969812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1049 % Double Excitation Contribution : 4.8951 % ||T1||/||T2|| : 4.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.916468 | | 5 7 | 2 1 | 120 | | 0.323402 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045546 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.113084 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072886 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7407 % Double Excitation Contribution : 6.2593 % ||T1||/||T2|| : 3.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.310644 | | 5 7 | 2 1 | 120 | | 0.900933 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.056573 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.070067 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073733 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071431 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.050378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193640 Printed all double excitations greater than 0.050037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3606 % Double Excitation Contribution : 9.6394 % ||T1||/||T2|| : 3.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.935520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.062179 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.178330 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.111370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062095 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= 0.730224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307833 8.376568 2 0.730164 19.868782 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.674427228047904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1328 % Double Excitation Contribution : 4.8672 % ||T1||/||T2|| : 4.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.916706 | | 5 7 | 2 1 | 120 | | 0.323163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045499 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.112598 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072648 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8235 % Double Excitation Contribution : 6.1765 % ||T1||/||T2|| : 3.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | -0.310239 | | 5 7 | 2 1 | 120 | | 0.901548 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.055731 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.069186 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.073371 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.071200 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.049818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049705 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308335 8.390211 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308334 8.390199 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.096257386942796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2039 % Double Excitation Contribution : 4.7961 % ||T1||/||T2|| : 4.4554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.917303 | | 5 7 | 2 1 | 120 | | 0.322576 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.045380 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.111338 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.072024 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.047699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043800 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.856684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2524627797 6.8698616980 2 0.7144317832 19.4406777456 3 0.8522408127 23.1906521928 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.152128769793563 @@ 3 2 -198.690159766284040 @@ 3 3 -198.552350736861285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2551 % / 1.0977 % ||T1||/||T2|| : 8.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.923520 | | 5 7 | 2 1 | 120 | | 0.354364 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045799 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033444 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9786 % Double Excitation Contribution (+/-): 0.5459 % / 1.4755 % ||T1||/||T2|| : 6.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.219259 | | 5 7 | 1 1 | 119 | | -0.338261 | | 5 7 | 2 1 | 120 | | 0.894653 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.029137 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040927 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6233 % Double Excitation Contribution (+/-): 0.9486 % / 2.4281 % ||T1||/||T2|| : 5.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.939342 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060697 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039837 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.091994 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.057638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036751 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= 0.852241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252462 6.869842 2 0.714415 19.440235 3 0.852239 23.190601 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.552352626433702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2551 % / 1.0977 % ||T1||/||T2|| : 8.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.923524 | | 5 7 | 2 1 | 120 | | 0.354352 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045799 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033444 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9788 % Double Excitation Contribution (+/-): 0.5458 % / 1.4754 % ||T1||/||T2|| : 6.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.219257 | | 5 7 | 1 1 | 119 | | -0.338239 | | 5 7 | 2 1 | 120 | | 0.894663 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.029135 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040924 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6248 % Double Excitation Contribution (+/-): 0.9482 % / 2.4271 % ||T1||/||T2|| : 5.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.939349 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060686 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039833 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.091974 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.057631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 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= 0.714415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252626 6.874290 2 0.714351 19.438470 Converged root to diff. 0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.690240905627832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.2539 % / 1.0913 % ||T1||/||T2|| : 8.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.923667 | | 5 7 | 2 1 | 120 | | 0.354094 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.045602 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033343 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0062 % Double Excitation Contribution (+/-): 0.5380 % / 1.4558 % ||T1||/||T2|| : 7.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.219083 | | 5 7 | 1 1 | 119 | | -0.337782 | | 5 7 | 2 1 | 120 | | 0.895042 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.028712 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.040677 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028240 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253134 6.888114 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253134 6.888115 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.151457976401900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6769 % Double Excitation Contribution (+/-): 0.2508 % / 1.0723 % ||T1||/||T2|| : 8.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.924066 | | 5 7 | 2 1 | 120 | | 0.353377 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.044984 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.033034 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023005 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.886258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6361398571 17.3102460640 2 0.8849827215 24.0816048527 3 0.8851679590 24.0866454225 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.768451692379784 @@ 4 2 -198.519608828068129 @@ 4 3 -198.519423590531687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3168 % Double Excitation Contribution : 99.6832 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.036969 | | 7 6 | 1 1 | 71 | | -0.036969 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.011256 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6139 % Double Excitation Contribution : 5.3861 % ||T1||/||T2|| : 4.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.659578 | | 7 6 | 1 1 | 71 | | 0.659578 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053747 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3135 % Double Excitation Contribution : 4.6865 % ||T1||/||T2|| : 4.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.660988 | | 7 6 | 1 1 | 71 | | 0.660988 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056973 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.043438 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056973 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.043438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043296 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= 0.885168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636176 17.311236 2 0.884981 24.081557 3 0.885166 24.086589 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.519425658517434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3168 % Double Excitation Contribution : 99.6832 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.036976 | | 7 6 | 1 1 | 71 | | -0.036976 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.011258 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6138 % Double Excitation Contribution : 5.3862 % ||T1||/||T2|| : 4.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.659578 | | 7 6 | 1 1 | 71 | | 0.659578 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053753 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3135 % Double Excitation Contribution : 4.6865 % ||T1||/||T2|| : 4.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.660988 | | 7 6 | 1 1 | 71 | | 0.660988 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056973 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.043438 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056973 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.043438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043296 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= 0.884981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636182 17.311405 2 0.884981 24.081549 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.519610875904704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3169 % Double Excitation Contribution : 99.6831 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.036977 | | 7 6 | 1 1 | 71 | | -0.036977 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.854593 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.288844 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.288844 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.256512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.011258 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6138 % Double Excitation Contribution : 5.3862 % ||T1||/||T2|| : 4.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.659578 | | 7 6 | 1 1 | 71 | | 0.659578 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053754 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.057043 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046416 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643988 17.523802 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643757 17.517511 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643764 17.517698 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.760827962629349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3413 % Double Excitation Contribution : 99.6587 % ||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 | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.038503 | | 7 6 | 1 1 | 71 | | -0.038503 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.851731 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.289902 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.289902 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.261627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.011683 Printed all double excitations greater than 0.199658 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.886141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6057271640 16.4826745854 2 0.8668277216 23.5875821766 3 0.8855231421 24.0963104469 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.798864385545670 @@ 4 2 -198.537763827914688 @@ 4 3 -198.519068407410970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0138 % Double Excitation Contribution (+/-): 0.2581 % / 98.7280 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.065876 | | 7 6 | 1 1 | 71 | | -0.065876 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868428 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289670 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.020138 Printed all double excitations greater than 0.198984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5453 % Double Excitation Contribution (+/-): 0.3776 % / 1.0771 % ||T1||/||T2|| : 8.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.256172 | | 3 2 | 1 1 | 25 | | 0.256172 | | 6 7 | 1 1 | 86 | | 0.650517 | | 7 6 | 1 1 | 71 | | 0.650517 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026779 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2233 % Double Excitation Contribution (+/-): 0.4347 % / 1.3420 % ||T1||/||T2|| : 7.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.201385 | | 3 2 | 1 1 | 25 | | 0.201385 | | 6 7 | 1 1 | 86 | | -0.669278 | | 7 6 | 1 1 | 71 | | 0.669278 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.027101 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028711 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.028711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.885523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605750 16.483295 2 0.866826 23.587528 3 0.885521 24.096253 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.519070500795806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0140 % Double Excitation Contribution (+/-): 0.2581 % / 98.7279 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.065883 | | 7 6 | 1 1 | 71 | | -0.065883 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868427 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289670 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.020140 Printed all double excitations greater than 0.198983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5453 % Double Excitation Contribution (+/-): 0.3776 % / 1.0771 % ||T1||/||T2|| : 8.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.256172 | | 3 2 | 1 1 | 25 | | 0.256172 | | 6 7 | 1 1 | 86 | | 0.650517 | | 7 6 | 1 1 | 71 | | 0.650517 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026779 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2233 % Double Excitation Contribution (+/-): 0.4347 % / 1.3420 % ||T1||/||T2|| : 7.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.201385 | | 3 2 | 1 1 | 25 | | 0.201385 | | 6 7 | 1 1 | 86 | | -0.669278 | | 7 6 | 1 1 | 71 | | 0.669278 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.027102 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028711 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.028711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.866826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606438 16.502014 2 0.866807 23.587015 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.537784682529633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0200 % Double Excitation Contribution (+/-): 0.2580 % / 98.7220 % ||T1||/||T2|| : 0.1015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.066100 | | 7 6 | 1 1 | 71 | | -0.066100 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.868148 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.289792 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.289792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.020199 Printed all double excitations greater than 0.198977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5470 % Double Excitation Contribution (+/-): 0.3771 % / 1.0759 % ||T1||/||T2|| : 8.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.256143 | | 3 2 | 1 1 | 25 | | 0.256143 | | 6 7 | 1 1 | 86 | | 0.650536 | | 7 6 | 1 1 | 71 | | 0.650536 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.026763 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024108 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615360 16.744808 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615074 16.737013 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615083 16.737261 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.789508492885403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1054 % Double Excitation Contribution (+/-): 0.2557 % / 98.6389 % ||T1||/||T2|| : 0.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.069107 | | 7 6 | 1 1 | 71 | | -0.069107 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.864803 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.291152 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.291152 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.202202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.021027 Printed all double excitations greater than 0.198892 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.833584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6706055792 18.2481060689 2 0.7487221644 20.3737664814 3 0.8290826174 22.5604856446 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.733985970325108 @@ 5 2 -198.655869385148009 @@ 5 3 -198.575508932096227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0890 % Double Excitation Contribution : 4.9110 % ||T1||/||T2|| : 4.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.363312 | | 3 7 | 1 1 | 184 | | 0.363312 | | 5 1 | 1 3 | 57 | | 0.793692 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081393 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6786 % Double Excitation Contribution : 5.3214 % ||T1||/||T2|| : 4.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684366 | | 3 7 | 1 1 | 184 | | -0.684366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064801 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064801 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047779 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047779 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070635 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6834 % Double Excitation Contribution : 6.3166 % ||T1||/||T2|| : 3.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.551773 | | 3 7 | 1 1 | 184 | | -0.551773 | | 5 1 | 1 3 | 57 | | 0.523949 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.068739 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.068739 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.062843 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.052047 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.059334 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.193580 Printed all double excitations greater than 0.050266 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= 0.829083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670612 18.248268 2 0.748713 20.373515 3 0.829082 22.560467 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.575509599542357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0891 % Double Excitation Contribution : 4.9109 % ||T1||/||T2|| : 4.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.363364 | | 3 7 | 1 1 | 184 | | 0.363364 | | 5 1 | 1 3 | 57 | | 0.793644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081389 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6786 % Double Excitation Contribution : 5.3214 % ||T1||/||T2|| : 4.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684366 | | 3 7 | 1 1 | 184 | | -0.684366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064801 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064801 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047779 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047779 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070635 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6856 % Double Excitation Contribution : 6.3144 % ||T1||/||T2|| : 3.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.551774 | | 3 7 | 1 1 | 184 | | -0.551774 | | 5 1 | 1 3 | 57 | | 0.523966 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.068725 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.068725 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.062839 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.052044 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.059314 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193583 Printed all double excitations greater than 0.050257 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= 0.748713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670743 18.251834 2 0.748634 20.371379 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.655957107667746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.364417 | | 3 7 | 1 1 | 184 | | 0.364417 | | 5 1 | 1 3 | 57 | | 0.792850 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081195 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7153 % Double Excitation Contribution : 5.2847 % ||T1||/||T2|| : 4.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684504 | | 3 7 | 1 1 | 184 | | -0.684504 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.064568 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.064568 | | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.047664 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047664 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.070286 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.070286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045977 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670865 18.255171 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670865 18.255168 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.733726456985181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1261 % Double Excitation Contribution : 4.8739 % ||T1||/||T2|| : 4.4179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.365396 | | 3 7 | 1 1 | 184 | | 0.365396 | | 5 1 | 1 3 | 57 | | 0.792099 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.081014 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.062169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044154 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.734135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4882906541 13.2870645944 2 0.7113442980 19.3566629991 3 0.7324709936 19.9315496308 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.916300895442390 @@ 5 2 -198.693247251501589 @@ 5 3 -198.672120555878195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1557 % / 0.5935 % ||T1||/||T2|| : 11.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913847 | | 5 1 | 2 3 | 58 | | 0.382378 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006951 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007978 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007978 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003541 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003541 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003496 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003496 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005452 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007179 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006562 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005452 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007179 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006562 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.003462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7494 % Double Excitation Contribution (+/-): 0.5567 % / 1.6939 % ||T1||/||T2|| : 6.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684295 | | 3 7 | 1 1 | 184 | | 0.684295 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032672 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032672 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052641 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution (+/-): 0.4902 % / 3.3900 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.687604 | | 3 7 | 1 1 | 184 | | 0.687604 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.092111 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.092111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 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= 0.732471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488292 13.287104 2 0.711339 19.356509 3 0.732465 19.931400 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.672126053583469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1557 % / 0.5935 % ||T1||/||T2|| : 11.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913847 | | 5 1 | 2 3 | 58 | | 0.382378 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006951 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007978 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007978 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003541 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003541 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003496 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003496 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005452 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007179 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006562 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005452 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007179 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006562 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.003462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7494 % Double Excitation Contribution (+/-): 0.5567 % / 1.6939 % ||T1||/||T2|| : 6.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684295 | | 3 7 | 1 1 | 184 | | 0.684295 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032672 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032672 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052641 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution (+/-): 0.4902 % / 3.3900 % ||T1||/||T2|| : 4.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.687604 | | 3 7 | 1 1 | 184 | | 0.687604 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.092111 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.092111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 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= 0.711339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488311 13.287610 2 0.711323 19.356073 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.693268934057272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1557 % / 0.5935 % ||T1||/||T2|| : 11.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913845 | | 5 1 | 2 3 | 58 | | 0.382380 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006950 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009518 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009545 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005016 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004610 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006932 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006932 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004442 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004229 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005251 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004038 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011708 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005899 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004889 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004889 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014056 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004221 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006873 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004929 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007979 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004177 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007979 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004177 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014269 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007858 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008426 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004486 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003924 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003924 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009079 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004997 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004800 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003553 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008894 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004189 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009099 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007319 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003540 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006591 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008591 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005265 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003667 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004224 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003707 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003885 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003885 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003540 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006591 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008591 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005265 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003667 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004224 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003707 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003514 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008392 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004195 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003909 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004195 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003909 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007526 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003833 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004092 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003769 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003497 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008372 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003569 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012452 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005230 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003833 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004092 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003769 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008372 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003569 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012452 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005230 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003497 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008053 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003932 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005141 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003732 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009005 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003778 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005451 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004963 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007180 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006563 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005497 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007799 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004341 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004409 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003742 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003742 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008053 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003932 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005141 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003732 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009005 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003778 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005451 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004963 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007180 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006563 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005497 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007799 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004341 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003742 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004409 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.003462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7523 % Double Excitation Contribution (+/-): 0.5558 % / 1.6919 % ||T1||/||T2|| : 6.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684311 | | 3 7 | 1 1 | 184 | | 0.684311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.032648 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.032648 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.052614 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.052614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029984 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488622 13.296083 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488622 13.296076 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.915969730779551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2552 % Double Excitation Contribution (+/-): 0.1550 % / 0.5898 % ||T1||/||T2|| : 11.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.913910 | | 5 1 | 2 3 | 58 | | 0.382241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.006926 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009481 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009530 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005008 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004606 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006913 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006913 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004429 | | 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004219 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.005244 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004032 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011689 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.005889 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004877 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004877 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013974 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004216 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | 0.006865 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.004925 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007926 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.004173 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007926 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.004173 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014225 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007828 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008402 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004479 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003917 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003917 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009069 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004992 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004799 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | -0.003551 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008863 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004185 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.009075 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007306 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003534 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006538 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.008528 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.005257 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003656 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.004214 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003703 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003878 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003625 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003878 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003625 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003534 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006538 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.008528 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.005257 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003656 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.004214 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003703 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003765 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.005278 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003505 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.008354 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.004188 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003910 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.004188 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003910 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007517 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003812 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.004094 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | 0.003765 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003495 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008334 | | 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.003561 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.012413 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005217 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003812 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.004094 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | 0.003765 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008334 | | 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.003561 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.012413 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005217 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003495 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007988 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003927 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.005108 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003719 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008938 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003769 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005405 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004936 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.007063 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006481 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005463 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007776 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004331 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.004350 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003710 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003710 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007988 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003927 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.005108 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003719 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008938 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003769 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005405 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004936 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.007063 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006481 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005463 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007776 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004331 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003710 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.004350 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.003452 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.827085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5156452107 14.0314199452 2 0.6443626859 17.5340006163 3 0.8267231467 22.4962811790 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.888946338795307 @@ 6 2 -198.760228863636314 @@ 6 3 -198.577868402864937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5198 % Double Excitation Contribution : 11.4802 % ||T1||/||T2|| : 2.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.882661 | | 5 2 | 2 1 | 47 | | 0.315789 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.118419 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.220716 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.093386 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188170 Printed all double excitations greater than 0.067765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3744 % Double Excitation Contribution : 5.6256 % ||T1||/||T2|| : 4.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957326 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066598 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.089437 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053781 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050529 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.056582 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049109 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1289 % Double Excitation Contribution : 5.8711 % ||T1||/||T2|| : 4.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.946064 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062791 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.080996 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.054980 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050386 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.062892 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.051178 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 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= 0.826723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515646 14.031440 2 0.644362 17.533977 3 0.826722 22.496262 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.577869106345219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5198 % Double Excitation Contribution : 11.4802 % ||T1||/||T2|| : 2.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.882661 | | 5 2 | 2 1 | 47 | | 0.315789 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.118419 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.220716 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.093386 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188170 Printed all double excitations greater than 0.067765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3744 % Double Excitation Contribution : 5.6256 % ||T1||/||T2|| : 4.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957326 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066598 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.089437 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053781 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.050529 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.056582 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049109 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.065489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1289 % Double Excitation Contribution : 5.8711 % ||T1||/||T2|| : 4.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.946064 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062791 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.080996 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.054980 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.050386 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.062892 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.051178 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 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= 0.644362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516055 14.042571 2 0.644158 17.528436 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= 0.644158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516055 14.042581 2 0.644158 17.528424 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.760433793567358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6818 % Double Excitation Contribution : 11.3182 % ||T1||/||T2|| : 2.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.883599 | | 5 2 | 2 1 | 47 | | 0.315728 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.117665 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.218536 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.092629 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188342 Printed all double excitations greater than 0.067285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4530 % Double Excitation Contribution : 5.5470 % ||T1||/||T2|| : 4.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.066241 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.088712 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.053194 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049853 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.055908 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.048446 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516330 14.050066 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516330 14.050052 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 -198.888261621114793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7861 % Double Excitation Contribution : 11.2139 % ||T1||/||T2|| : 2.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.884200 | | 5 2 | 2 1 | 47 | | 0.315696 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.117164 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.217126 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.092137 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.078179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188453 Printed all double excitations greater than 0.066974 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.821388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802879167 13.0692990338 2 0.6311169259 17.1735651512 3 0.8214588392 22.3530320872 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.924303632787058 @@ 6 2 -198.773474623655602 @@ 6 3 -198.583132710287089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.2517 % / 2.0390 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.920646 | | 5 2 | 2 1 | 47 | | 0.347305 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053272 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.084550 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.5344 % / 1.2902 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974582 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.033150 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045255 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038535 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030595 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.5206 % / 1.5814 % ||T1||/||T2|| : 6.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.960779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031184 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.040422 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.032339 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037422 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030081 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028996 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= 0.821459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480288 13.069300 2 0.631117 17.173574 3 0.821459 22.353040 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.583132417103286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.2517 % / 2.0390 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.920646 | | 5 2 | 2 1 | 47 | | 0.347305 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053272 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.084550 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.5344 % / 1.2902 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974582 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.033150 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045255 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038535 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030595 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.5206 % / 1.5814 % ||T1||/||T2|| : 6.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.960779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031184 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.040422 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.032339 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.037422 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.030081 | | 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028996 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= 0.631117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480604 13.077899 2 0.630868 17.166785 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= 0.630868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480604 13.077895 2 0.630867 17.166758 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.773724784903806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7436 % Double Excitation Contribution (+/-): 0.2497 % / 2.0067 % ||T1||/||T2|| : 6.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.920960 | | 5 2 | 2 1 | 47 | | 0.346932 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.052886 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.083535 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2031 % Double Excitation Contribution (+/-): 0.5261 % / 1.2708 % ||T1||/||T2|| : 7.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974706 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.032964 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.044887 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.038192 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030221 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026810 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480842 13.084389 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480843 13.084393 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.923748956240047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7683 % Double Excitation Contribution (+/-): 0.2484 % / 1.9832 % ||T1||/||T2|| : 6.6189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.921188 | | 5 2 | 2 1 | 47 | | 0.346664 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.052592 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.082775 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029877 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.827085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5156452107 14.0314199452 2 0.6443626859 17.5340006163 3 0.8267231467 22.4962811790 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.888946338795307 @@ 7 2 -198.760228863636314 @@ 7 3 -198.577868402864937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5198 % Double Excitation Contribution : 11.4802 % ||T1||/||T2|| : 2.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.882661 | | 5 3 | 2 1 | 55 | | 0.315789 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.118419 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.220716 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.093386 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188170 Printed all double excitations greater than 0.067765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3744 % Double Excitation Contribution : 5.6256 % ||T1||/||T2|| : 4.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957326 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066598 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.089437 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053781 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049109 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.056582 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050529 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1289 % Double Excitation Contribution : 5.8711 % ||T1||/||T2|| : 4.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.946064 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062791 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.080996 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.054980 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050386 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.051178 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.062892 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 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= 0.826723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515646 14.031440 2 0.644362 17.533977 3 0.826722 22.496262 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.577869106345219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5198 % Double Excitation Contribution : 11.4802 % ||T1||/||T2|| : 2.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.882661 | | 5 3 | 2 1 | 55 | | 0.315789 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.118419 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.220716 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.093386 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.188170 Printed all double excitations greater than 0.067765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3744 % Double Excitation Contribution : 5.6256 % ||T1||/||T2|| : 4.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957326 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066598 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.089437 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053781 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049109 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.056582 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.050529 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.065489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1289 % Double Excitation Contribution : 5.8711 % ||T1||/||T2|| : 4.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.946064 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062791 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.080996 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.054980 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.050386 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.051178 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.062892 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.055374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 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= 0.644362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516055 14.042571 2 0.644158 17.528436 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= 0.644158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516055 14.042581 2 0.644158 17.528424 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.760433793567358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6818 % Double Excitation Contribution : 11.3182 % ||T1||/||T2|| : 2.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.883599 | | 5 3 | 2 1 | 55 | | 0.315728 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.117665 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.218536 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.092629 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188342 Printed all double excitations greater than 0.067285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4530 % Double Excitation Contribution : 5.5470 % ||T1||/||T2|| : 4.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.066241 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.088712 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.053194 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.048446 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.055908 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049853 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516330 14.050066 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516330 14.050052 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 -198.888261621114793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7861 % Double Excitation Contribution : 11.2139 % ||T1||/||T2|| : 2.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.884200 | | 5 3 | 2 1 | 55 | | 0.315696 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.117164 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.217126 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.092137 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.078179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.188453 Printed all double excitations greater than 0.066974 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.821388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4802879167 13.0692990337 2 0.6311169259 17.1735651512 3 0.8214588392 22.3530320872 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.924303632787058 @@ 7 2 -198.773474623655574 @@ 7 3 -198.583132710287089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.2517 % / 2.0390 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.920646 | | 5 3 | 2 1 | 55 | | 0.347305 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053272 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.084550 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.5344 % / 1.2902 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974582 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.033150 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045255 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038535 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030595 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.5206 % / 1.5814 % ||T1||/||T2|| : 6.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.960779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031184 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.040422 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.032339 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037422 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030081 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028996 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= 0.821459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480288 13.069300 2 0.631117 17.173574 3 0.821459 22.353040 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.583132417103286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.2517 % / 2.0390 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.920646 | | 5 3 | 2 1 | 55 | | 0.347305 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053272 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.084550 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1754 % Double Excitation Contribution (+/-): 0.5344 % / 1.2902 % ||T1||/||T2|| : 7.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974582 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.033150 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045255 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038535 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030595 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.5206 % / 1.5814 % ||T1||/||T2|| : 6.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.960779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031184 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.040422 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.032339 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.037422 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.030081 | | 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.029964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028996 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= 0.631117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480604 13.077899 2 0.630868 17.166785 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= 0.630868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480604 13.077895 2 0.630867 17.166758 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.773724784903806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7436 % Double Excitation Contribution (+/-): 0.2497 % / 2.0067 % ||T1||/||T2|| : 6.5816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.920960 | | 5 3 | 2 1 | 55 | | 0.346932 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.052886 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.083535 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2031 % Double Excitation Contribution (+/-): 0.5261 % / 1.2708 % ||T1||/||T2|| : 7.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974706 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.032964 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.044887 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.038192 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030221 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026810 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480842 13.084389 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480843 13.084393 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.923748956240047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7683 % Double Excitation Contribution (+/-): 0.2484 % / 1.9832 % ||T1||/||T2|| : 6.6189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.921188 | | 5 3 | 2 1 | 55 | | 0.346664 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.052592 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.082775 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029877 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.920559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7437670504 20.2389309717 2 0.7488209133 20.3764535755 3 0.7661361453 20.8476250072 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.660824499104990 @@ 8 2 -198.655770636253465 @@ 8 3 -198.638455404214170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5748 % Double Excitation Contribution : 36.4252 % ||T1||/||T2|| : 1.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.561280 | | 3 6 | 1 1 | 71 | | -0.561280 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.359936 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.126026 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.127945 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.359936 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.127945 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.126026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.159468 Printed all double excitations greater than 0.120707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6385 % Double Excitation Contribution : 5.3615 % ||T1||/||T2|| : 4.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.684215 | | 3 6 | 1 1 | 71 | | 0.684215 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.065049 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.065049 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047899 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3899 % Double Excitation Contribution : 64.6101 % ||T1||/||T2|| : 0.7401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.416560 | | 3 6 | 1 1 | 71 | | -0.416560 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.503138 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.166767 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.167919 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.503138 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.167919 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.166767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.118979 Printed all double excitations greater than 0.160761 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= 0.766136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744757 20.265879 2 0.748651 20.371827 3 0.768603 20.914742 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= 0.768603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744746 20.265567 2 0.748656 20.371959 3 0.768563 20.913660 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.636028650463771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1419 % Double Excitation Contribution : 29.8581 % ||T1||/||T2|| : 1.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.589480 | | 3 6 | 1 1 | 71 | | -0.589480 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.319719 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.112836 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.114609 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.319719 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.114609 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.112836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.167502 Printed all double excitations greater than 0.109285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7078 % Double Excitation Contribution : 5.2922 % ||T1||/||T2|| : 4.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.684476 | | 3 6 | 1 1 | 71 | | 0.684476 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064621 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.064621 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047690 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7076 % Double Excitation Contribution : 71.2924 % ||T1||/||T2|| : 0.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.374808 | | 3 6 | 1 1 | 71 | | -0.374808 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.530052 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | -0.176629 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | -0.177857 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.530052 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | 0.177857 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | 0.176629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.107159 Printed all double excitations greater than 0.168870 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= 0.748656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744851 20.268422 2 0.748637 20.371437 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.655954997509809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8848 % Double Excitation Contribution : 29.1152 % ||T1||/||T2|| : 1.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.592585 | | 3 6 | 1 1 | 71 | | -0.592585 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.314867 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.111229 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.112977 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.314867 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.112977 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.111229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.168386 Printed all double excitations greater than 0.107917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7141 % Double Excitation Contribution : 5.2859 % ||T1||/||T2|| : 4.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.684501 | | 3 6 | 1 1 | 71 | | 0.684501 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064581 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.064581 | | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.047669 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045982 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744866 20.268832 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.659725659579266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8848 % Double Excitation Contribution : 29.1152 % ||T1||/||T2|| : 1.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.592585 | | 3 6 | 1 1 | 71 | | -0.592585 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.314867 | | 1 4 6 2 | 9 1 1 1 | 120 46 | 26490 | 0.111229 | | 1 4 6 2 | 8 2 1 1 | 119 47 | 26635 | 0.112977 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.314867 | | 3 1 5 2 | 15 10 2 1 | 111 55 | 49111 | -0.112977 | | 4 1 6 2 | 1 9 1 1 | 112 54 | 48966 | -0.111229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.168386 Printed all double excitations greater than 0.107917 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.924066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7322851345 19.9264921465 2 0.7512869598 20.4435581146 3 0.7660914791 20.8464095782 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.672306415011064 @@ 8 2 -198.653304589741708 @@ 8 3 -198.638500070410203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4545 % Double Excitation Contribution (+/-): 0.4974 % / 4.0481 % ||T1||/||T2|| : 4.5825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685282 | | 3 6 | 1 1 | 71 | | 0.685282 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.105014 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.105014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0915 % Double Excitation Contribution (+/-): 0.5463 % / 1.3622 % ||T1||/||T2|| : 7.1691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696245 | | 3 6 | 1 1 | 71 | | -0.696245 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.033199 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.033199 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027750 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4668 % Double Excitation Contribution (+/-): 0.2813 % / 66.2519 % ||T1||/||T2|| : 0.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.399464 | | 3 6 | 1 1 | 71 | | 0.399464 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.514366 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.171823 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.173254 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.514366 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.173254 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.171823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.115701 Printed all double excitations greater than 0.163136 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= 0.766091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732447 19.930891 2 0.751121 20.439043 3 0.769421 20.937007 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= 0.769421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732452 19.931039 2 0.751134 20.439404 3 0.769353 20.935159 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.635238598292148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0155 % Double Excitation Contribution (+/-): 0.4913 % / 3.4932 % ||T1||/||T2|| : 4.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687239 | | 3 6 | 1 1 | 71 | | 0.687239 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.094240 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.094240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1212 % Double Excitation Contribution (+/-): 0.5375 % / 1.3413 % ||T1||/||T2|| : 7.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696360 | | 3 6 | 1 1 | 71 | | -0.696360 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.032964 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.032964 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027545 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1623 % Double Excitation Contribution (+/-): 0.2693 % / 70.5684 % ||T1||/||T2|| : 0.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.371951 | | 3 6 | 1 1 | 71 | | 0.371951 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.530828 | | 1 4 6 2 | 9 1 1 1 | 120 46 | (-) 26490 | -0.177883 | | 1 4 6 2 | 8 2 1 1 | 119 47 | (-) 26635 | -0.179334 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.530828 | | 3 1 5 2 | 15 10 2 1 | 111 55 | (-) 49111 | -0.179334 | | 4 1 6 2 | 1 9 1 1 | 112 54 | (-) 48966 | -0.177883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.108004 Printed all double excitations greater than 0.168330 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= 0.751134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732457 19.931168 2 0.751105 20.438596 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.653486959364244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0677 % Double Excitation Contribution (+/-): 0.4908 % / 3.4415 % ||T1||/||T2|| : 4.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687421 | | 3 6 | 1 1 | 71 | | 0.687421 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.093184 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.093184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1231 % Double Excitation Contribution (+/-): 0.5369 % / 1.3399 % ||T1||/||T2|| : 7.2305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696370 | | 3 6 | 1 1 | 71 | | -0.696370 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.032949 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.032949 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.027529 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.027529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027400 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732466 19.931415 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.672125494333784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1226 % Double Excitation Contribution (+/-): 0.4902 % / 3.3871 % ||T1||/||T2|| : 4.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687614 | | 3 6 | 1 1 | 71 | | 0.687614 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.092043 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.092043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039382 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7592750635 Total MP2 energy: -199.3843660944 Total CC2 energy: -199.3895842226 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8758942 | 23.83429 | 192236.548 | 96.19 | | ^1Ag | 2 | 0.9141389 | 24.87499 | 200630.306 | 94.80 | | ^1Ag | 3 | 0.9347268 | 25.43521 | 205148.818 | 96.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8286919 | 22.54985 | 181876.857 | 98.95 | | ^3Ag | 2 | 0.8597175 | 23.39410 | 188686.174 | 98.67 | | ^3Ag | 3 | 0.9116783 | 24.80803 | 200090.249 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3107207 | 8.45514 | 68195.321 | 96.80 | | ^1B3u | 2 | 0.7208127 | 19.61431 | 158200.108 | 95.30 | | ^1B3u | 3 | 0.8641733 | 23.51535 | 189664.119 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2563317 | 6.97514 | 56258.301 | 99.01 | | ^3B3u | 2 | 0.7065509 | 19.22623 | 155069.999 | 98.36 | | ^3B3u | 3 | 0.8449515 | 22.99230 | 185445.422 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3107207 | 8.45514 | 68195.321 | 96.80 | | ^1B2u | 2 | 0.7208127 | 19.61431 | 158200.108 | 95.30 | | ^1B2u | 3 | 0.8641733 | 23.51535 | 189664.119 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2563317 | 6.97514 | 56258.301 | 99.01 | | ^3B2u | 2 | 0.7065509 | 19.22623 | 155069.999 | 98.36 | | ^3B2u | 3 | 0.8449515 | 22.99230 | 185445.422 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8758943 | 23.83430 | 192236.586 | 95.80 | | ^1B1g | 2 | 0.8760451 | 23.83840 | 192269.683 | 96.02 | | ^1B1g | 3 | 0.9626304 | 26.19450 | 211272.942 | 93.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8597178 | 23.39411 | 188686.250 | 98.67 | | ^3B1g | 2 | 0.8765493 | 23.85212 | 192380.333 | 98.47 | | ^3B1g | 3 | 0.9562557 | 26.02104 | 209873.860 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6705913 | 18.24772 | 147177.771 | 96.44 | | ^1B1u | 2 | 0.7392405 | 20.11576 | 162244.533 | 95.76 | | ^1B1u | 3 | 0.8199109 | 22.31091 | 179949.646 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4979855 | 13.55087 | 109295.185 | 99.44 | | ^3B1u | 2 | 0.7057979 | 19.20574 | 154904.742 | 98.67 | | ^3B1u | 3 | 0.7267700 | 19.77642 | 159507.574 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5341331 | 14.53450 | 117228.664 | 95.50 | | ^1B2g | 2 | 0.6346129 | 17.26869 | 139281.422 | 95.57 | | ^1B2g | 3 | 0.8178041 | 22.25358 | 179487.258 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4899466 | 13.33213 | 107530.858 | 98.78 | | ^3B2g | 2 | 0.6219901 | 16.92521 | 136511.048 | 98.44 | | ^3B2g | 3 | 0.8141861 | 22.15513 | 178693.201 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5341331 | 14.53450 | 117228.664 | 95.50 | | ^1B3g | 2 | 0.6346129 | 17.26869 | 139281.422 | 95.57 | | ^1B3g | 3 | 0.8178041 | 22.25358 | 179487.258 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4899466 | 13.33213 | 107530.858 | 98.78 | | ^3B3g | 2 | 0.6219901 | 16.92521 | 136511.048 | 98.44 | | ^3B3g | 3 | 0.8141861 | 22.15513 | 178693.201 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7392410 | 20.11577 | 162244.649 | 95.76 | | ^1Au | 2 | 0.7414764 | 20.17660 | 162735.266 | 95.90 | | ^1Au | 3 | 1.0992535 | 29.91221 | 241258.250 | 94.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7267716 | 19.77646 | 159507.933 | 98.51 | | ^3Au | 2 | 0.7418810 | 20.18761 | 162824.054 | 98.39 | | ^3Au | 3 | 1.0920751 | 29.71688 | 239682.780 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5136900538 2 ^1Ag -198.4754452767 3 ^1Ag -198.4548574233 1 ^3Ag -198.5608922797 2 ^3Ag -198.5298667472 3 ^3Ag -198.4779059595 1 ^1B3u -199.0788634748 2 ^1B3u -198.6687714873 3 ^1B3u -198.5254109032 1 ^3B3u -199.1332525402 2 ^3B3u -198.6830333133 3 ^3B3u -198.5446327014 1 ^1B2u -199.0788634748 2 ^1B2u -198.6687714873 3 ^1B2u -198.5254109032 1 ^3B2u -199.1332525402 2 ^3B2u -198.6830333133 3 ^3B2u -198.5446327014 1 ^1B1g -198.5136898802 2 ^1B1g -198.5135390798 3 ^1B1g -198.4269538596 1 ^3B1g -198.5298664004 2 ^3B1g -198.5130349200 3 ^3B1g -198.4333285474 1 ^1B1u -198.7189929483 2 ^1B1u -198.6503437300 3 ^1B1u -198.5696733009 1 ^3B1u -198.8915987158 2 ^3B1u -198.6837862814 3 ^3B1u -198.6628142340 1 ^1B2g -198.8554511211 2 ^1B2g -198.7549713638 3 ^1B2g -198.5717800940 1 ^3B2g -198.8996375771 2 ^3B2g -198.7675941154 3 ^3B2g -198.5753980834 1 ^1B3g -198.8554511211 2 ^1B3g -198.7549713638 3 ^1B3g -198.5717800940 1 ^3B3g -198.8996375771 2 ^3B3g -198.7675941154 3 ^3B3g -198.5753980834 1 ^1Au -198.6503432025 2 ^1Au -198.6481077859 3 ^1Au -198.2903307432 1 ^3Au -198.6628125995 2 ^3Au -198.6477032391 3 ^3Au -198.2975091141 Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3895842226 Total CCSD energy: -199.3866936466 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8194695 | 22.29890 | 179852.773 | 6.57 | | ^1Ag | 2 | 0.8291082 | 22.56118 | 181968.217 | 7.23 | | ^1Ag | 3 | 0.8862583 | 24.11631 | 194511.207 | 94.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8309187 | 22.61045 | 182365.568 | 99.05 | | ^3Ag | 2 | 0.8657064 | 23.55707 | 190000.588 | 98.88 | | ^3Ag | 3 | 0.9125686 | 24.83226 | 200285.661 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3095910 | 8.42440 | 67947.364 | 96.08 | | ^1B3u | 2 | 0.7320094 | 19.91899 | 160657.499 | 95.49 | | ^1B3u | 3 | 0.8771539 | 23.86857 | 192513.029 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2535025 | 6.89815 | 55637.364 | 98.90 | | ^3B3u | 2 | 0.7156193 | 19.47299 | 157060.272 | 98.57 | | ^3B3u | 3 | 0.8566835 | 23.31154 | 188020.298 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3095910 | 8.42440 | 67947.364 | 96.08 | | ^1B2u | 2 | 0.7320094 | 19.91899 | 160657.499 | 95.49 | | ^1B2u | 3 | 0.8771539 | 23.86857 | 192513.029 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2535025 | 6.89815 | 55637.364 | 98.90 | | ^3B2u | 2 | 0.7156193 | 19.47299 | 157060.272 | 98.57 | | ^3B2u | 3 | 0.8566835 | 23.31154 | 188020.298 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8194695 | 22.29890 | 179852.775 | 4.04 | | ^1B1g | 2 | 0.8844226 | 24.06636 | 194108.322 | 96.37 | | ^1B1g | 3 | 0.8862583 | 24.11631 | 194511.206 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7976295 | 21.70460 | 175059.449 | 9.46 | | ^3B1g | 2 | 0.8657081 | 23.55712 | 190000.964 | 98.88 | | ^3B1g | 3 | 0.8861407 | 24.11312 | 194485.407 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6729871 | 18.31291 | 147703.591 | 96.04 | | ^1B1u | 2 | 0.7482518 | 20.36097 | 164222.279 | 95.98 | | ^1B1u | 3 | 0.8335838 | 22.68297 | 182950.503 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4871934 | 13.25721 | 106926.592 | 99.35 | | ^3B1u | 2 | 0.7109195 | 19.34510 | 156028.788 | 98.79 | | ^3B1u | 3 | 0.7341352 | 19.97683 | 161124.051 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5239890 | 14.25847 | 115002.294 | 92.49 | | ^1B2g | 2 | 0.6446512 | 17.54185 | 141484.592 | 95.76 | | ^1B2g | 3 | 0.8270853 | 22.50614 | 181524.237 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4848659 | 13.19387 | 106415.769 | 98.44 | | ^3B2g | 2 | 0.6305481 | 17.15809 | 138389.309 | 98.64 | | ^3B2g | 3 | 0.8213882 | 22.35111 | 180273.864 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5239890 | 14.25847 | 115002.294 | 92.49 | | ^1B3g | 2 | 0.6446512 | 17.54185 | 141484.592 | 95.76 | | ^1B3g | 3 | 0.8270853 | 22.50614 | 181524.237 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4848659 | 13.19387 | 106415.769 | 98.44 | | ^3B3g | 2 | 0.6305481 | 17.15809 | 138389.309 | 98.64 | | ^3B3g | 3 | 0.8213882 | 22.35111 | 180273.864 | 98.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7482516 | 20.36096 | 164222.251 | 95.98 | | ^1Au | 2 | 0.7501297 | 20.41207 | 164634.448 | 95.84 | | ^1Au | 3 | 0.9205595 | 25.04970 | 202039.447 | 0.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7341354 | 19.97684 | 161124.098 | 98.64 | | ^3Au | 2 | 0.7507094 | 20.42784 | 164761.667 | 98.62 | | ^3Au | 3 | 0.9240661 | 25.14512 | 202809.072 | 3.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5672241096 2 ^1Ag -198.5575854377 3 ^1Ag -198.5004353699 1 ^3Ag -198.5557749710 2 ^3Ag -198.5209872624 3 ^3Ag -198.4741250197 1 ^1B3u -199.0771026717 2 ^1B3u -198.6546842154 3 ^1B3u -198.5095397381 1 ^3B3u -199.1331911612 2 ^3B3u -198.6710743850 3 ^3B3u -198.5300101266 1 ^1B2u -199.0771026717 2 ^1B2u -198.6546842154 3 ^1B2u -198.5095397381 1 ^3B2u -199.1331911612 2 ^3B2u -198.6710743850 3 ^3B2u -198.5300101266 1 ^1B1g -198.5672241005 2 ^1B1g -198.5022710483 3 ^1B1g -198.5004353713 1 ^3B1g -198.5890640994 2 ^3B1g -198.5209855466 3 ^3B1g -198.5005529220 1 ^1B1u -198.7137065630 2 ^1B1u -198.6384418815 3 ^1B1u -198.5531098123 1 ^3B1u -198.8995002422 2 ^3B1u -198.6757741722 3 ^3B1u -198.6525584478 1 ^1B2g -198.8627046377 2 ^1B2g -198.7420424070 3 ^1B2g -198.5596083593 1 ^3B2g -198.9018277234 2 ^3B2g -198.7561455522 3 ^3B2g -198.5653054766 1 ^1B3g -198.8627046377 2 ^1B3g -198.7420424070 3 ^1B3g -198.5596083593 1 ^3B3g -198.9018277234 2 ^3B3g -198.7561455522 3 ^3B3g -198.5653054766 1 ^1Au -198.6384420063 2 ^1Au -198.6365639015 3 ^1Au -198.4661341853 1 ^3Au -198.6525582340 2 ^3Au -198.6359842461 3 ^3Au -198.4626275115 Total SCF energy: -198.7592750635 Total RSTAR energy: -199.3866936466 Total CC3 energy: -199.4045915495 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6437636 | 17.51770 | 141289.770 | 0.57 | | ^1Ag | 2 | 0.6623738 | 18.02411 | 145374.239 | 1.65 | | ^1Ag | 3 | 0.8849804 | 24.08154 | 194230.746 | 95.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8327963 | 22.66154 | 182777.659 | 98.79 | | ^3Ag | 2 | 0.8668047 | 23.58695 | 190241.631 | 98.55 | | ^3Ag | 3 | 0.9105161 | 24.77640 | 199835.193 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3083342 | 8.39020 | 67671.526 | 95.20 | | ^1B3u | 2 | 0.7301643 | 19.86878 | 160252.544 | 93.82 | | ^1B3u | 3 | 0.8719858 | 23.72794 | 191378.758 | 90.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2531336 | 6.88811 | 55556.397 | 98.68 | | ^3B3u | 2 | 0.7143506 | 19.43847 | 156781.843 | 98.01 | | ^3B3u | 3 | 0.8522389 | 23.19060 | 187044.822 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3083342 | 8.39020 | 67671.526 | 95.20 | | ^1B2u | 2 | 0.7301643 | 19.86878 | 160252.544 | 93.82 | | ^1B2u | 3 | 0.8719858 | 23.72794 | 191378.758 | 90.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2531336 | 6.88811 | 55556.397 | 98.68 | | ^3B2u | 2 | 0.7143506 | 19.43847 | 156781.843 | 98.01 | | ^3B2u | 3 | 0.8522389 | 23.19060 | 187044.822 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6437636 | 17.51770 | 141289.775 | 0.34 | | ^1B1g | 2 | 0.8849807 | 24.08155 | 194230.805 | 94.61 | | ^1B1g | 3 | 0.8851659 | 24.08659 | 194271.456 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6150831 | 16.73726 | 134995.126 | 1.11 | | ^3B1g | 2 | 0.8668069 | 23.58701 | 190242.116 | 98.55 | | ^3B1g | 3 | 0.8855210 | 24.09625 | 194349.404 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6708651 | 18.25517 | 147237.868 | 95.13 | | ^1B1u | 2 | 0.7486344 | 20.37138 | 164306.267 | 94.72 | | ^1B1u | 3 | 0.8290819 | 22.56047 | 181962.454 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4886218 | 13.29608 | 107240.093 | 99.26 | | ^3B1u | 2 | 0.7113226 | 19.35607 | 156117.267 | 97.75 | | ^3B1u | 3 | 0.7324655 | 19.93140 | 160757.593 | 96.12 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5163299 | 14.05005 | 113321.320 | 88.79 | | ^1B2g | 2 | 0.6441578 | 17.52842 | 141376.285 | 94.45 | | ^1B2g | 3 | 0.8267224 | 22.49626 | 181444.602 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4808426 | 13.08439 | 105532.750 | 97.77 | | ^3B2g | 2 | 0.6308668 | 17.16676 | 138459.249 | 98.20 | | ^3B2g | 3 | 0.8214591 | 22.35304 | 180289.439 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5163299 | 14.05005 | 113321.320 | 88.79 | | ^1B3g | 2 | 0.6441578 | 17.52842 | 141376.285 | 94.45 | | ^1B3g | 3 | 0.8267224 | 22.49626 | 181444.602 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4808426 | 13.08439 | 105532.750 | 97.77 | | ^3B3g | 2 | 0.6308668 | 17.16676 | 138459.249 | 98.20 | | ^3B3g | 3 | 0.8214591 | 22.35304 | 180289.439 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7448659 | 20.26883 | 163479.165 | 70.88 | | ^1Au | 2 | 0.7486366 | 20.37144 | 164306.730 | 94.71 | | ^1Au | 3 | 0.7685629 | 20.91366 | 168680.057 | 28.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7324661 | 19.93142 | 160757.716 | 96.12 | | ^3Au | 2 | 0.7511046 | 20.43860 | 164848.402 | 98.12 | | ^3Au | 3 | 0.7693530 | 20.93516 | 168853.454 | 29.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7608279815 2 ^1Ag -198.7422177747 3 ^1Ag -198.5196111482 1 ^3Ag -198.5717952504 2 ^3Ag -198.5377868914 3 ^3Ag -198.4940754059 1 ^1B3u -199.0962573869 2 ^1B3u -198.6744272280 3 ^1B3u -198.5326057600 1 ^3B3u -199.1514579764 2 ^3B3u -198.6902409056 3 ^3B3u -198.5523526264 1 ^1B2u -199.0962573869 2 ^1B2u -198.6744272280 3 ^1B2u -198.5326057600 1 ^3B2u -199.1514579764 2 ^3B2u -198.6902409056 3 ^3B2u -198.5523526264 1 ^1B1g -198.7608279626 2 ^1B1g -198.5196108759 3 ^1B1g -198.5194256585 1 ^3B1g -198.7895084929 2 ^3B1g -198.5377846825 3 ^3B1g -198.5190705008 1 ^1B1u -198.7337264570 2 ^1B1u -198.6559571077 3 ^1B1u -198.5755095995 1 ^3B1u -198.9159697308 2 ^3B1u -198.6932689341 3 ^3B1u -198.6721260536 1 ^1B2g -198.8882616211 2 ^1B2g -198.7604337936 3 ^1B2g -198.5778691063 1 ^3B2g -198.9237489562 2 ^3B2g -198.7737247849 3 ^3B2g -198.5831324171 1 ^1B3g -198.8882616211 2 ^1B3g -198.7604337936 3 ^1B3g -198.5778691063 1 ^3B3g -198.9237489562 2 ^3B3g -198.7737247849 3 ^3B3g -198.5831324171 1 ^1Au -198.6597256596 2 ^1Au -198.6559549975 3 ^1Au -198.6360286505 1 ^3Au -198.6721254943 2 ^3Au -198.6534869594 3 ^3Au -198.6352385983 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 155493.682 40462.770 Date and time (Linux) : Thu Jan 23 07:16:27 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 43 hours 11 minutes 37 seconds Total wall time used in DALTON: 11 hours 14 minutes 24 seconds Date and time (Linux) : Thu Jan 23 07:16:27 2020 Host name : nazare014.cluster