************************************************************************ *************** 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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.20000000 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 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 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 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.65 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 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *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 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.583652919 2.63D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999835 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.760061091 5.68D-01 -1.76D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996960 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.770120549 1.20D-01 -1.01D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999999 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.771074256 4.23D-02 -9.54D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.771158287 7.48D-03 -8.40D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999169 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.771161110 8.61D-04 -2.82D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999116 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.771161162 1.01D-04 -5.18D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999119 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.771161163 1.00D-05 -7.51D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999118 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.771161163 8.68D-07 -8.10D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.771161162729 8.68D-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 -26.41368341 -1.85314632 -0.80800537 0.45719516 0.64025418 1.40197434 1.95655372 2.01336915 2.44942639 4.07719469 4.32184883 5.06921154 5.19819115 5.22819772 6.63796076 10.63220908 11.31214844 11.89615213 11.90211923 14.64873627 14.68743541 14.88101446 15.05273782 2 B3u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557 4.34556971 5.12221930 5.53273759 11.20176110 11.69899068 14.31351706 14.74522321 15.10253626 15.65577297 31.16954891 33.86197851 3 B2u -0.84756222 0.55124651 1.47217631 2.08032377 4.15735557 4.34556971 5.12221930 5.53273759 11.20176110 11.69899068 14.31351706 14.74522321 15.10253626 15.65577297 31.16954891 33.86197851 4 B1g 1.40197434 4.07719469 5.19819115 11.31214844 11.89615213 14.88101446 15.05273782 31.18577859 5 B1u -26.41332616 -1.45383107 0.20997176 0.55294904 0.92884538 1.77424604 2.00101225 2.38496699 3.66834650 4.95839341 5.10396206 5.35187522 5.44576019 6.59385532 8.12209594 11.41044686 11.92993775 12.64435495 13.25787128 14.33789205 14.92410480 15.58053790 6 B2g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747 5.23910785 5.50517707 6.45661106 12.05265248 13.40168298 14.41419846 15.23471278 15.23512070 16.62389664 31.73601979 34.24485098 7 B3g -0.63296992 0.66874079 2.14718147 2.45131602 4.62630747 5.23910785 5.50517707 6.45661106 12.05265248 13.40168298 14.41419846 15.23471278 15.23512070 16.62389664 31.73601979 34.24485098 8 Au 1.77424604 5.10396206 5.44576019 11.92993775 12.64435495 14.92410480 15.58053790 31.40385470 E(LUMO) : 0.20997176 au (symmetry 5) - E(HOMO) : -0.63296992 au (symmetry 6) ------------------------------------------ gap : 0.84294167 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.565 0.299 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.771161162729 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.521161162729 @ Final gradient norm: 0.000000868243 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 -0.0071 0.0037 0.0874 0.0202 0.0000 0.2186 2 F :s 0.0047 0.6336 0.1995 0.0611 0.0465 0.0000 1.2452 3 F :s -0.0001 0.0030 -0.0144 -0.8731 -0.2341 0.0000 -2.2106 4 F :s -0.0015 -0.0016 0.0051 0.0570 0.0117 -0.0000 2.2958 5 F :s -0.0019 -0.0476 0.1398 3.0914 0.4699 -0.0000 3.5207 6 F :pz -0.0061 -0.1272 0.6415 -0.1116 0.1981 0.0000 -0.0183 7 F :pz 0.0030 -0.0093 -0.0039 0.1075 -0.5818 0.0000 -0.3798 8 F :pz 0.0038 0.0154 0.0161 -0.5366 2.6639 -0.0000 1.5200 9 F :pz 0.0014 0.0218 -0.0311 0.2790 -1.4055 0.0000 -0.4894 10 F :dxx -0.0006 0.0011 0.0008 -0.0317 -0.0061 -0.0039 -0.0738 11 F :dyy -0.0006 0.0011 0.0008 -0.0317 -0.0061 0.0039 -0.0738 12 F :dzz -0.0001 0.0026 -0.0031 -0.0327 -0.0116 0.0000 -0.0718 13 F :dxx 0.0011 -0.0021 0.0001 -0.0594 -0.0150 -0.0264 -0.1726 14 F :dyy 0.0011 -0.0021 0.0001 -0.0594 -0.0150 0.0264 -0.1726 15 F :dzz -0.0007 0.0016 -0.0043 -0.0608 -0.0133 -0.0000 -0.1183 16 F :dxx 0.0000 0.0008 -0.0074 -0.5756 -0.1625 -0.3399 -1.3511 17 F :dyy 0.0000 0.0008 -0.0074 -0.5756 -0.1625 0.3399 -1.3511 18 F :dzz 0.0001 0.0090 -0.0260 -0.5780 -0.1560 0.0000 -1.0091 19 F :fxxz -0.0001 0.0003 -0.0005 0.0027 -0.0145 -0.0002 -0.0072 20 F :fyyz -0.0001 0.0003 -0.0005 0.0027 -0.0145 0.0002 -0.0072 21 F :fzzz -0.0001 -0.0003 0.0007 0.0030 -0.0121 0.0000 -0.0069 22 F :fxxz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 0.0074 -0.1753 23 F :fyyz -0.0002 -0.0008 -0.0031 0.0532 -0.2828 -0.0074 -0.1753 24 F :fzzz -0.0002 -0.0041 0.0017 0.0564 -0.2749 0.0000 -0.1654 25 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 0.0070 -0.0241 26 F :g500 -0.0003 0.0004 0.0000 -0.0213 -0.0049 -0.0000 -0.0481 27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 -0.0520 28 F :g500 -0.0002 0.0002 0.0000 -0.0106 -0.0025 -0.0070 -0.0241 29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 -0.0520 30 F :g500 0.0000 0.0009 -0.0011 -0.0111 -0.0054 0.0000 -0.0314 Orbital 8 9 10 11 12 13 1 F :s -0.0842 -0.0273 -0.0000 0.0616 0.4014 0.0000 2 F :s -0.5747 -0.2352 -0.0000 -0.0907 0.8967 0.0000 3 F :s 0.7554 0.3682 -0.0000 -1.1573 -5.4177 -0.0000 4 F :s -1.1635 -1.0696 0.0000 2.2541 8.8283 -0.0000 5 F :s -0.8422 0.1610 -0.0000 0.2580 2.8366 -0.0000 6 F :pz -0.3321 0.5977 0.0000 0.6186 -0.2402 0.0000 7 F :pz -1.1507 1.4893 -0.0000 -0.4498 0.2366 0.0000 8 F :pz 5.1181 -5.7020 0.0000 1.5665 -1.3440 -0.0000 9 F :pz -0.9816 0.3510 0.0000 -0.1546 0.1335 0.0000 10 F :dxx 0.0246 0.0094 0.0025 -0.0582 -0.1610 0.0736 11 F :dyy 0.0246 0.0094 -0.0025 -0.0582 -0.1610 -0.0736 12 F :dzz 0.0257 0.0069 -0.0000 0.0258 -0.1877 -0.0000 13 F :dxx 0.0317 0.0061 -0.0096 -0.0761 -0.4071 0.0215 14 F :dyy 0.0317 0.0061 0.0096 -0.0761 -0.4071 -0.0215 15 F :dzz 0.1117 0.0632 -0.0000 -0.1200 -0.3806 -0.0000 16 F :dxx 0.1862 -0.0523 -0.0609 -0.0767 -1.4490 -0.2287 17 F :dyy 0.1862 -0.0523 0.0609 -0.0767 -1.4490 0.2287 18 F :dzz 0.7237 0.4443 -0.0000 -0.4918 -1.4083 -0.0000 19 F :fxxz -0.0246 0.0257 0.0315 -0.0175 0.0158 -0.0010 20 F :fyyz -0.0246 0.0257 -0.0315 -0.0175 0.0158 0.0010 21 F :fzzz -0.0242 0.0234 0.0000 -0.0142 0.0147 0.0000 22 F :fxxz -0.5526 0.6454 -0.3373 -0.1938 0.1677 0.0009 23 F :fyyz -0.5526 0.6454 0.3373 -0.1938 0.1677 -0.0009 24 F :fzzz -0.5375 0.6733 -0.0000 -0.3611 0.2502 0.0000 25 F :g500 0.0125 0.0087 0.0025 -0.0300 -0.0562 0.0475 26 F :g500 0.0249 0.0175 -0.0000 -0.0599 -0.1124 -0.0000 27 F :g500 0.0128 -0.0020 0.0080 0.0046 -0.1249 0.0521 28 F :g500 0.0125 0.0087 -0.0025 -0.0300 -0.0562 -0.0475 29 F :g500 0.0128 -0.0020 -0.0080 0.0046 -0.1249 -0.0521 30 F :g500 -0.0007 -0.0040 0.0000 0.0261 -0.0750 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715 2 F :px -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527 3 F :px 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893 4 F :px -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563 5 F :dxz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274 6 F :dxz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094 7 F :dxz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106 8 F :fxxx 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700 9 F :fxyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700 10 F :fxzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786 11 F :fxxx -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437 12 F :fxyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437 13 F :fxzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319 14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153 15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153 16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161 Orbital 8 9 10 11 1 F :px -0.0147 0.0900 0.0000 5.3110 2 F :px 0.0445 -0.1417 -0.0000 -2.5216 3 F :px -0.3331 0.5761 -0.0000 -5.7909 4 F :px 0.0114 -0.0724 -0.0000 -1.0824 5 F :dxz -0.1498 -0.0262 0.0000 -0.0247 6 F :dxz 0.0216 0.5607 -0.0000 0.3448 7 F :dxz 0.4372 -0.0384 -0.0000 -0.0001 8 F :fxxx 0.0028 -0.0192 -0.0022 0.0450 9 F :fxyy 0.0028 -0.0192 0.0067 0.0450 10 F :fxzz 0.0177 0.0289 0.0000 0.0399 11 F :fxxx 0.1240 -0.0742 -0.0041 0.5662 12 F :fxyy 0.1240 -0.0742 0.0124 0.5662 13 F :fxzz -0.1405 -0.1338 0.0000 0.5510 14 F :g500 -0.0873 0.0971 -0.1433 -0.0521 15 F :g500 -0.0873 0.0971 0.4300 -0.0521 16 F :g500 -0.1123 -0.2622 0.0000 -0.0298 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6784 -0.3251 0.1894 -0.7121 0.1863 -0.0000 -0.5715 2 F :py -0.0049 0.5023 0.0634 -1.6187 -0.3292 0.0000 1.2527 3 F :py 0.0028 -2.3848 -0.2495 6.9697 1.6195 -0.0000 -6.7893 4 F :py -0.0283 1.0755 -0.0008 -0.6678 -0.2300 0.0000 0.6563 5 F :dyz -0.0026 0.0014 0.0090 0.0007 0.0584 -0.0000 0.0274 6 F :dyz -0.0033 0.0003 0.0661 0.0177 -0.0300 -0.0000 0.0094 7 F :dyz -0.0141 0.0225 0.6183 0.1496 -0.2612 0.0000 -0.1106 8 F :fxxy 0.0000 0.0126 0.0021 -0.0319 -0.0207 -0.0422 0.0700 9 F :fyyy 0.0000 0.0126 0.0021 -0.0319 -0.0207 0.0141 0.0700 10 F :fyzz 0.0010 0.0112 -0.0020 -0.0324 0.0095 -0.0000 0.0786 11 F :fxxy -0.0011 0.2481 0.0264 -0.7567 -0.1443 0.4442 1.0437 12 F :fyyy -0.0011 0.2481 0.0264 -0.7567 -0.1443 -0.1481 1.0437 13 F :fyzz 0.0037 0.2508 0.0445 -0.7635 -0.5837 -0.0000 0.9319 14 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 -0.0062 0.0153 15 F :g500 -0.0004 -0.0008 -0.0121 -0.0018 0.0436 0.0021 0.0153 16 F :g500 -0.0009 0.0002 -0.0125 -0.0033 0.0466 0.0000 0.0161 Orbital 8 9 10 11 1 F :py -0.0147 0.0900 0.0000 5.3110 2 F :py 0.0445 -0.1417 -0.0000 -2.5216 3 F :py -0.3331 0.5761 -0.0000 -5.7909 4 F :py 0.0114 -0.0724 -0.0000 -1.0824 5 F :dyz -0.1498 -0.0262 0.0000 -0.0247 6 F :dyz 0.0216 0.5607 -0.0000 0.3448 7 F :dyz 0.4372 -0.0384 -0.0000 -0.0001 8 F :fxxy 0.0028 -0.0192 0.0067 0.0450 9 F :fyyy 0.0028 -0.0192 -0.0022 0.0450 10 F :fyzz 0.0177 0.0289 0.0000 0.0399 11 F :fxxy 0.1240 -0.0742 0.0124 0.5662 12 F :fyyy 0.1240 -0.0742 -0.0041 0.5662 13 F :fyzz -0.1405 -0.1338 0.0000 0.5510 14 F :g500 -0.0873 0.0971 0.4300 -0.0521 15 F :g500 -0.0873 0.0971 -0.1433 -0.0521 16 F :g500 -0.1123 -0.2622 0.0000 -0.0298 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0079 -0.0049 0.1472 -0.0097 -0.0000 -0.1775 -0.0402 2 F :dxy 0.0527 0.0191 0.0430 -0.0396 0.0000 3.8865 1.0199 3 F :dxy 0.6797 0.1219 -0.4575 -0.0131 0.0000 0.1075 -0.0005 4 F :fxyz 0.0004 -0.0629 -0.0020 0.0156 -0.0000 -0.2095 0.7803 5 F :fxyz -0.0148 0.6747 0.0018 0.0607 0.0000 0.0861 -0.3032 6 F :g500 -0.0140 -0.0050 0.0951 -0.0706 -0.2040 -0.4948 -0.1252 7 F :g500 -0.0140 -0.0050 0.0951 -0.0706 0.2040 -0.4948 -0.1252 8 F :g500 -0.0138 -0.0160 0.1042 0.4547 -0.0000 -0.4767 -0.1502 Orbital 8 1 F :dxy -3.7858 2 F :dxy 15.3366 3 F :dxy -0.4290 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6441 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 -0.0039 0.0017 -0.0320 0.0953 0.0000 -0.0956 2 F :s 0.0045 0.7031 -0.2843 -0.0798 0.1425 0.0000 -0.5587 3 F :s -0.0002 0.0082 0.0020 0.2160 -1.2547 -0.0000 0.7274 4 F :s -0.0012 0.0060 0.0496 -0.1362 -1.1841 -0.0000 -0.7777 5 F :s -0.0013 0.0188 -0.9363 0.6405 10.6553 0.0000 0.5928 6 F :pz -0.0058 0.1302 0.6512 0.4798 0.0749 0.0000 -0.7246 7 F :pz 0.0034 -0.0009 0.0632 -0.2377 -0.1489 -0.0000 -0.5371 8 F :pz 0.0014 -0.0191 -0.3238 1.3331 0.7558 -0.0000 2.7237 9 F :pz 0.0011 -0.0174 0.8239 -1.7268 -3.2497 -0.0000 -1.2420 10 F :dxx -0.0005 0.0022 -0.0022 0.0094 -0.0370 -0.0025 0.0264 11 F :dyy -0.0005 0.0022 -0.0022 0.0094 -0.0370 0.0025 0.0264 12 F :dzz -0.0001 0.0003 -0.0005 0.0139 -0.0356 -0.0000 0.0366 13 F :dxx 0.0012 -0.0005 -0.0024 0.0184 -0.0845 -0.0384 0.0557 14 F :dyy 0.0012 -0.0005 -0.0024 0.0184 -0.0845 0.0384 0.0557 15 F :dzz -0.0009 -0.0007 0.0088 -0.0056 -0.1182 0.0000 0.0171 16 F :dxx 0.0000 0.0053 0.0226 0.0789 -1.1067 -0.4114 0.2395 17 F :dyy 0.0000 0.0053 0.0226 0.0789 -1.1067 0.4114 0.2395 18 F :dzz 0.0005 -0.0005 -0.0136 0.3235 -0.9488 -0.0000 1.1859 19 F :fxxz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 0.0006 -0.0302 20 F :fyyz -0.0001 -0.0000 0.0035 -0.0119 -0.0040 -0.0006 -0.0302 21 F :fzzz -0.0001 0.0003 0.0026 -0.0077 -0.0023 -0.0000 -0.0194 22 F :fxxz 0.0001 0.0008 0.0377 -0.1346 -0.0677 -0.0066 -0.3186 23 F :fyyz 0.0001 0.0008 0.0377 -0.1346 -0.0677 0.0066 -0.3186 24 F :fzzz -0.0000 0.0015 0.0463 -0.1719 -0.0972 0.0000 -0.4241 25 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 0.0087 0.0106 26 F :g500 -0.0003 0.0009 -0.0007 0.0064 -0.0257 0.0000 0.0212 27 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 0.0079 0.0119 28 F :g500 -0.0002 0.0004 -0.0004 0.0032 -0.0129 -0.0087 0.0106 29 F :g500 -0.0001 0.0006 0.0000 0.0042 -0.0288 -0.0079 0.0119 30 F :g500 0.0001 0.0001 -0.0003 0.0051 -0.0111 -0.0000 0.0116 Orbital 8 9 10 11 12 1 F :s -0.2120 0.0493 0.0539 0.0000 -0.3891 2 F :s -1.2234 0.2527 0.0377 0.0000 -0.8752 3 F :s 2.6554 -1.2438 -0.0322 -0.0000 6.4696 4 F :s -1.1995 0.3925 0.2517 0.0000 -9.2119 5 F :s -10.8593 -0.1927 -2.6870 0.0000 -8.3031 6 F :pz 0.1420 0.1861 -0.2243 0.0000 0.1483 7 F :pz 0.1660 -4.3442 0.2504 -0.0000 -0.0900 8 F :pz -0.8051 17.4919 -2.8600 -0.0000 0.3251 9 F :pz 2.5317 0.1220 1.4662 -0.0000 1.4739 10 F :dxx 0.0762 -0.0297 -0.0344 0.0439 0.1585 11 F :dyy 0.0762 -0.0297 -0.0344 -0.0439 0.1585 12 F :dzz 0.0637 0.0043 0.0063 -0.0000 0.1924 13 F :dxx 0.2012 -0.0497 -0.0441 0.0105 0.4688 14 F :dyy 0.2012 -0.0497 -0.0441 -0.0105 0.4688 15 F :dzz 0.2163 -0.2348 0.1690 -0.0000 0.6109 16 F :dxx 2.0056 -0.4296 0.3225 -0.0958 2.2553 17 F :dyy 2.0056 -0.4296 0.3225 0.0958 2.2553 18 F :dzz 1.2271 -2.8368 -0.8326 -0.0000 1.5699 19 F :fxxz 0.0072 -0.0224 0.0730 0.0244 0.0015 20 F :fyyz 0.0072 -0.0224 0.0730 -0.0244 0.0015 21 F :fzzz 0.0017 -0.0249 0.0486 0.0000 -0.0077 22 F :fxxz 0.0777 -1.5854 0.5254 -0.3300 -0.0520 23 F :fyyz 0.0777 -1.5854 0.5254 0.3300 -0.0520 24 F :fzzz 0.1434 -1.6435 0.7862 0.0000 0.0567 25 F :g500 0.0259 -0.0197 -0.0129 0.0288 0.0577 26 F :g500 0.0518 -0.0395 -0.0259 -0.0000 0.1154 27 F :g500 0.0606 -0.0058 0.0137 0.0217 0.1452 28 F :g500 0.0259 -0.0197 -0.0129 -0.0288 0.0577 29 F :g500 0.0606 -0.0058 0.0137 -0.0217 0.1452 30 F :g500 0.0245 0.0175 0.0010 -0.0000 0.0687 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832 2 F :px -0.0033 0.5726 -1.2971 1.4719 -0.0000 -1.5335 -0.5924 3 F :px -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229 4 F :px 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104 5 F :dxz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702 6 F :dxz 0.0000 0.0044 0.0668 0.0947 -0.0000 -0.0210 -0.0085 7 F :dxz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083 8 F :fxxx 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157 9 F :fxyy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157 10 F :fxzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233 11 F :fxxx 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574 12 F :fxyy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574 13 F :fxzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055 14 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124 15 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124 16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943 Orbital 8 9 10 11 1 F :px -0.0317 0.0000 1.5097 4.9497 2 F :px -0.6731 -0.0000 -0.6730 -2.2687 3 F :px 2.4107 -0.0000 -1.7901 -5.7451 4 F :px 0.0988 0.0000 -0.3704 -0.8759 5 F :dxz 0.0241 0.0000 -0.0458 0.0460 6 F :dxz -0.0577 -0.0000 1.0633 -1.1302 7 F :dxz -1.1759 0.0000 0.3223 -0.1205 8 F :fxxx 0.0115 0.0059 0.0536 0.0224 9 F :fxyy 0.0115 -0.0176 0.0536 0.0224 10 F :fxzz -0.0471 -0.0000 -0.1322 0.1026 11 F :fxxx -0.3952 0.0016 0.1744 0.5645 12 F :fxyy -0.3952 -0.0047 0.1744 0.5645 13 F :fxzz 0.5398 0.0000 0.0360 0.6042 14 F :g500 0.0175 -0.1452 -0.2862 0.1751 15 F :g500 0.0175 0.4356 -0.2862 0.1751 16 F :g500 0.0384 0.0000 0.0688 0.1001 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7553 -0.3071 -0.5297 0.3689 -0.0000 0.5939 0.2832 2 F :py -0.0033 0.5726 -1.2971 1.4719 0.0000 -1.5335 -0.5924 3 F :py -0.0019 -2.6528 5.5936 -6.0334 0.0000 7.8351 2.5229 4 F :py 0.0268 1.7542 -1.1722 0.3717 -0.0000 -1.0079 -0.0104 5 F :dyz 0.0001 0.0021 0.0012 -0.0078 0.0000 -0.0424 0.1702 6 F :dyz 0.0000 0.0044 0.0668 0.0947 0.0000 -0.0210 -0.0085 7 F :dyz 0.0016 -0.0165 0.7276 1.0744 -0.0000 0.1029 -0.9083 8 F :fxxy 0.0002 0.0123 -0.0247 0.0207 -0.0401 -0.0723 -0.0157 9 F :fyyy 0.0002 0.0123 -0.0247 0.0207 0.0134 -0.0723 -0.0157 10 F :fyzz 0.0007 0.0118 -0.0228 0.0251 -0.0000 -0.0707 -0.0233 11 F :fxxy 0.0004 0.2727 -0.5992 0.6408 0.4605 -1.1351 -0.3574 12 F :fyyy 0.0004 0.2727 -0.5992 0.6408 -0.1535 -1.1351 -0.3574 13 F :fyzz 0.0012 0.2721 -0.6075 0.6340 -0.0000 -1.0909 -0.3055 14 F :g500 0.0000 0.0017 -0.0162 -0.0234 0.0027 -0.0269 0.1124 15 F :g500 0.0000 0.0017 -0.0162 -0.0234 -0.0009 -0.0269 0.1124 16 F :g500 0.0002 0.0009 -0.0112 -0.0189 0.0000 -0.0238 0.0943 Orbital 8 9 10 11 1 F :py -0.0317 0.0000 1.5097 4.9497 2 F :py -0.6731 -0.0000 -0.6730 -2.2687 3 F :py 2.4107 -0.0000 -1.7901 -5.7451 4 F :py 0.0988 -0.0000 -0.3704 -0.8759 5 F :dyz 0.0241 0.0000 -0.0458 0.0460 6 F :dyz -0.0577 -0.0000 1.0633 -1.1302 7 F :dyz -1.1759 -0.0000 0.3223 -0.1205 8 F :fxxy 0.0115 -0.0176 0.0536 0.0224 9 F :fyyy 0.0115 0.0059 0.0536 0.0224 10 F :fyzz -0.0471 0.0000 -0.1322 0.1026 11 F :fxxy -0.3952 -0.0047 0.1744 0.5645 12 F :fyyy -0.3952 0.0016 0.1744 0.5645 13 F :fyzz 0.5398 0.0000 0.0360 0.6042 14 F :g500 0.0175 0.4356 -0.2862 0.1751 15 F :g500 0.0175 -0.1452 -0.2862 0.1751 16 F :g500 0.0384 0.0000 0.0688 0.1001 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0050 0.0878 0.1342 -0.0000 0.0064 -0.1991 0.0336 2 F :dxy 0.0769 0.0211 -0.0017 0.0000 -0.0106 4.0639 -0.4930 3 F :dxy 0.8228 -0.1916 -0.5956 0.0000 0.0677 0.1352 -0.1134 4 F :fxyz -0.0012 0.0488 -0.0396 -0.0000 -0.1239 -0.0871 -0.8247 5 F :fxyz 0.0132 -0.6601 0.5247 0.0000 -0.0609 0.0322 0.4762 6 F :g500 -0.0174 0.0575 0.0852 -0.2042 -0.0807 -0.5126 0.0824 7 F :g500 -0.0174 0.0575 0.0852 0.2042 -0.0807 -0.5126 0.0824 8 F :g500 -0.0158 0.0433 0.0969 -0.0000 0.4696 -0.5271 -0.0372 Orbital 8 1 F :dxy -3.7926 2 F :dxy 15.3357 3 F :dxy -0.4805 6 F :g500 -1.6343 7 F :g500 -1.6343 8 F :g500 -1.6261 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.31 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 : -199.4017934980495852 Iter. 1: Coupled cluster CC2 energy : -199.4017516496381290 Iter. 2: Coupled cluster CC2 energy : -199.4071811379765791 Iter. 3: Coupled cluster CC2 energy : -199.4079425737933207 Iter. 4: Coupled cluster CC2 energy : -199.4078479172958680 Iter. 5: Coupled cluster CC2 energy : -199.4078397867689603 Iter. 6: Coupled cluster CC2 energy : -199.4078476565516098 Iter. 7: Coupled cluster CC2 energy : -199.4078474793276428 Iter. 8: Coupled cluster CC2 energy : -199.4078474654928073 Iter. 9: Coupled cluster CC2 energy : -199.4078474600032962 CC2 energy converged to within 0.10D-07 is -199.407847460003 Final 2-norm of the CC vector function: 9.01965507D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total MP2 energy: -199.4017934980 Total CC2 energy: -199.4078474600 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8833626332 24.0375200089 2 0.9142646236 24.8784059430 3 0.9207011284 25.0535521487 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.524484826796453 @@ 1 2 -198.493582836379574 @@ 1 3 -198.487146331557938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0072 % Double Excitation Contribution : 3.9928 % ||T1||/||T2|| : 4.9036 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 | | 0.674295 | | 7 7 | 1 1 | 183 | | -0.674295 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.041867 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.041867 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.063854 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.063854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3030 % Double Excitation Contribution : 5.6970 % ||T1||/||T2|| : 4.0685 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 | | -0.332625 | | 2 2 | 1 1 | 82 | | -0.260569 | | 3 3 | 1 1 | 97 | | -0.260569 | | 6 6 | 1 1 | 168 | | 0.584830 | | 7 7 | 1 1 | 183 | | 0.584830 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.053368 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.073521 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.073521 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.058687 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.058687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8908 % Double Excitation Contribution : 4.1092 % ||T1||/||T2|| : 4.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.862330 | | 2 2 | 1 1 | 82 | | -0.272781 | | 3 3 | 1 1 | 97 | | -0.272781 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.041599 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.041599 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.048237 | | 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.046303 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.046465 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.046465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040542 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8323315936 22.6488947839 2 0.8660202303 23.5656092197 3 0.9004888471 24.5035479950 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.575515866389850 @@ 1 2 -198.541827229724532 @@ 1 3 -198.507358612911133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.4755 % / 0.5800 % ||T1||/||T2|| : 9.6818 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 | | 0.245926 | | 2 2 | 1 1 | 82 | | 0.320582 | | 3 3 | 1 1 | 97 | | 0.320582 | | 6 6 | 1 1 | 168 | | 0.585452 | | 7 7 | 1 1 | 183 | | 0.585452 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.022219 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.020738 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.024622 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.020738 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.4432 % / 0.8981 % ||T1||/||T2|| : 8.5763 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 | | -0.256149 | | 3 3 | 1 1 | 97 | | 0.256149 | | 6 6 | 1 1 | 168 | | -0.651342 | | 7 7 | 1 1 | 183 | | 0.651342 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.028543 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | -0.026869 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.028440 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.026869 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.028440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8026 % Double Excitation Contribution (+/-): 0.4015 % / 0.7959 % ||T1||/||T2|| : 9.0839 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 | | 0.928532 | | 5 5 | 1 2 | 140 | | -0.234453 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.021893 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.021893 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031859 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.025190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 ******************************************************************************* -------------------------- 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 0.2653295485 7.2199842875 2 0.7283678183 19.8198965497 3 0.8422588618 22.9190294923 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.142517911464495 @@ 2 2 -198.679479641711112 @@ 2 3 -198.565588598218341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 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 | | 0.946722 | | 5 6 | 2 1 | 112 | | 0.251434 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.093393 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.054759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9766 % Double Excitation Contribution : 5.0234 % ||T1||/||T2|| : 4.3482 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 | | -0.233024 | | 5 6 | 2 1 | 112 | | 0.935866 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.045105 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.086154 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.058678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6507 % Double Excitation Contribution : 6.3493 % ||T1||/||T2|| : 3.8405 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 | | 0.956818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053419 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.058339 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.133739 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.074843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050396 ******************************************************************************* -------------------------- 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 0.2131069576 5.7989353002 2 0.7141937219 19.4341997667 3 0.8239235640 22.4201006594 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.194740502436190 @@ 2 2 -198.693653738112090 @@ 2 3 -198.583923896013147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9491 % Double Excitation Contribution (+/-): 0.2808 % / 0.7702 % ||T1||/||T2|| : 9.7032 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 | | 0.952568 | | 5 6 | 2 1 | 112 | | 0.274377 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022217 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.040410 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2666 % Double Excitation Contribution (+/-): 0.5977 % / 1.1357 % ||T1||/||T2|| : 7.5293 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 | | -0.203196 | | 5 6 | 1 1 | 111 | | -0.253093 | | 5 6 | 2 1 | 112 | | 0.929180 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047620 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.041993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4967 % Double Excitation Contribution (+/-): 0.9383 % / 1.5650 % ||T1||/||T2|| : 6.2408 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 | | 0.952195 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.035707 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.060273 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.067674 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.037816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031643 ******************************************************************************* -------------------------- 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 0.2653295485 7.2199842875 2 0.7283678183 19.8198965497 3 0.8422588618 22.9190294923 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.142517911464466 @@ 3 2 -198.679479641711083 @@ 3 3 -198.565588598218341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution : 3.4894 % ||T1||/||T2|| : 5.2591 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 | | 0.946722 | | 5 7 | 2 1 | 120 | | 0.251434 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.093393 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.054759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9766 % Double Excitation Contribution : 5.0234 % ||T1||/||T2|| : 4.3482 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 | | -0.233024 | | 5 7 | 2 1 | 120 | | 0.935866 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.045105 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.086154 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.058678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6507 % Double Excitation Contribution : 6.3493 % ||T1||/||T2|| : 3.8405 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 | | 0.956818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053419 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.058339 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.133739 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.074843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193547 Printed all double excitations greater than 0.050396 ******************************************************************************* -------------------------- 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 0.2131069576 5.7989353002 2 0.7141937219 19.4341997667 3 0.8239235640 22.4201006594 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.194740502436161 @@ 3 2 -198.693653738112090 @@ 3 3 -198.583923896013147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9491 % Double Excitation Contribution (+/-): 0.2808 % / 0.7702 % ||T1||/||T2|| : 9.7032 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 | | 0.952568 | | 5 7 | 2 1 | 120 | | 0.274377 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.040410 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025522 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2666 % Double Excitation Contribution (+/-): 0.5977 % / 1.1357 % ||T1||/||T2|| : 7.5293 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 | | -0.203196 | | 5 7 | 1 1 | 119 | | -0.253093 | | 5 7 | 2 1 | 120 | | 0.929180 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047620 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.041993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4967 % Double Excitation Contribution (+/-): 0.9383 % / 1.5650 % ||T1||/||T2|| : 6.2408 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 | | 0.952195 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.060273 | | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.035707 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.067674 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.037816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031643 ******************************************************************************* -------------------------- 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. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8833626848 24.0375214116 2 0.8835236337 24.0419010554 3 0.9424713234 25.6459492870 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.524484775247032 @@ 4 2 -198.524323826294591 @@ 4 3 -198.465376136636479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6358 % Double Excitation Contribution : 4.3642 % ||T1||/||T2|| : 4.6812 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 | | 0.672900 | | 7 6 | 1 1 | 71 | | 0.673077 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063740 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8773 % Double Excitation Contribution : 4.1227 % ||T1||/||T2|| : 4.8225 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 | | 0.671189 | | 7 6 | 1 1 | 71 | | -0.670706 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.063013 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4607 % Double Excitation Contribution : 6.5393 % ||T1||/||T2|| : 3.7805 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 | | 0.668581 | | 3 2 | 1 1 | 25 | | 0.668446 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.097664 | | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.054290 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.097689 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.054299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193350 Printed all double excitations greater than 0.051144 ******************************************************************************* -------------------------- 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. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660204623 23.5656155341 2 0.8840034305 24.0549569898 3 0.9370119467 25.4973920911 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.541826997675599 @@ 4 2 -198.523844029519296 @@ 4 3 -198.470835513298681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.4432 % / 0.8981 % ||T1||/||T2|| : 8.5763 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 | | 0.256147 | | 3 2 | 1 1 | 25 | | 0.256146 | | 6 7 | 1 1 | 86 | | 0.651345 | | 7 6 | 1 1 | 71 | | 0.651340 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.026870 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.028441 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.026870 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.028441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4025 % Double Excitation Contribution (+/-): 0.5316 % / 1.0659 % ||T1||/||T2|| : 7.8485 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 | | 0.679827 | | 7 6 | 1 1 | 71 | | -0.679812 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.030181 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.031957 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.030181 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.031957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2273 % Double Excitation Contribution (+/-): 1.0570 % / 1.7157 % ||T1||/||T2|| : 5.9217 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 | | 0.651879 | | 3 2 | 1 1 | 25 | | 0.651851 | | 6 7 | 1 1 | 86 | | -0.243548 | | 7 6 | 1 1 | 71 | | -0.243533 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.045874 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.045880 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.049944 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.049950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033303 ******************************************************************************* -------------------------- 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 0.6345487495 17.2669498223 2 0.7517348387 20.4557455212 3 0.8225804059 22.3835514697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.773298710512449 @@ 5 2 -198.656112621253953 @@ 5 3 -198.585267054060637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5552 % Double Excitation Contribution : 3.4448 % ||T1||/||T2|| : 5.2942 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 | | 0.342724 | | 3 7 | 1 1 | 184 | | 0.342724 | | 5 1 | 1 3 | 57 | | 0.828573 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.067984 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.045498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4513 % Double Excitation Contribution : 4.5487 % ||T1||/||T2|| : 4.5809 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 | | 0.688482 | | 3 7 | 1 1 | 184 | | -0.688482 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.069077 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.069077 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.067529 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.067529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8215 % Double Excitation Contribution : 5.1785 % ||T1||/||T2|| : 4.2791 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 | | 0.575902 | | 3 7 | 1 1 | 184 | | 0.575902 | | 5 1 | 1 3 | 57 | | -0.459165 | | 5 1 | 2 3 | 58 | | 0.196109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.074580 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.074580 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060780 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.049944 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.049944 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045513 ******************************************************************************* -------------------------- 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 0.4237743051 11.5314854348 2 0.7178275263 19.5330806143 3 0.7390246855 20.1098846577 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.984073154888904 @@ 5 2 -198.690019933717451 @@ 5 3 -198.668822774507731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4617 % Double Excitation Contribution (+/-): 0.1470 % / 0.3914 % ||T1||/||T2|| : 13.5925 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 | | 0.944272 | | 5 1 | 2 3 | 58 | | 0.306081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.002971 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.004365 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.008443 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.007336 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.005749 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.004950 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.006650 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.006650 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003059 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.003651 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.013292 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.006947 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014306 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.003899 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006105 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.004594 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006561 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003636 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006561 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003636 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.009726 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004826 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.006264 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003454 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003454 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.007742 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.002987 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.003981 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.003786 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003172 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008698 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.004753 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008389 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005179 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005240 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.006595 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004055 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003317 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003589 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (+) 11989 | -0.003142 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003277 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003591 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003414 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003591 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003414 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005240 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.006595 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004055 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003317 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003589 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (+) 12004 | -0.003142 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003277 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004438 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005369 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002999 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.004662 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003976 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003820 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003684 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003117 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003282 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003820 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003684 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003117 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003282 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003500 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006337 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003148 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003558 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003807 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004763 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003298 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003882 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (-) 33353 | -0.003244 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003104 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003853 | | 6 6 2 6 | 6 3 1 1 | 90 170 | (-) 33552 | 0.002985 | | 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.003344 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003178 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007142 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.009776 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003558 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003807 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004763 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003298 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003882 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (-) 36308 | -0.003244 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003104 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003853 | | 5 7 1 7 | 19 3 3 1 | 75 185 | (-) 36507 | 0.002985 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007142 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.009776 | | 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.003344 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003178 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.003450 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003854 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004351 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004963 | | 6 1 1 2 | 3 2 3 1 | 33 47 | (+) 45755 | -0.003066 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.002972 | | 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | 0.003329 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005393 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006492 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003291 | | 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003119 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.003450 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003854 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004351 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004963 | | 7 1 1 3 | 3 2 3 1 | 33 55 | (+) 68239 | -0.003066 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | 0.002972 | | 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | 0.003329 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005393 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006492 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003291 | | 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.002935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5598 % Double Excitation Contribution (+/-): 0.6056 % / 0.8346 % ||T1||/||T2|| : 8.2726 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 | | 0.688767 | | 3 7 | 1 1 | 184 | | 0.688767 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.033682 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033682 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.030189 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.030189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.024002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3812 % Double Excitation Contribution (+/-): 0.5739 % / 1.0449 % ||T1||/||T2|| : 7.7958 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 | | -0.696668 | | 3 7 | 1 1 | 184 | | 0.696668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.034217 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.034217 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.027530 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.027530 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.032291 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.032291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025446 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no.112 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 0.4576736817 12.4539343963 2 0.6456721554 17.5696330944 3 0.8313558337 22.6223430061 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.950173778274859 @@ 6 2 -198.762175304599623 @@ 6 3 -198.576491626299486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1616 % Double Excitation Contribution : 4.8384 % ||T1||/||T2|| : 4.4348 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 | | 0.941038 | | 5 2 | 2 1 | 47 | | 0.246280 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.046066 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.068569 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.124467 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.051692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2560 % Double Excitation Contribution : 4.7440 % ||T1||/||T2|| : 4.4810 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 | | 0.964111 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.058014 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.095143 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.054416 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.048950 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.050815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4476 % Double Excitation Contribution : 4.5524 % ||T1||/||T2|| : 4.5789 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 | | 0.951271 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.056076 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.089072 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.048010 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.049718 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.048126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042673 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no.112 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 0.4160985210 11.3226167244 2 0.6331330602 17.2284269567 3 0.8273903224 22.5144359536 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.991748938993510 @@ 6 2 -198.774714399820652 @@ 6 3 -198.580457137633402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7257 % Double Excitation Contribution (+/-): 0.2960 % / 0.9782 % ||T1||/||T2|| : 8.8020 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 | | 0.953403 | | 5 2 | 2 1 | 47 | | 0.265969 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.031344 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.050821 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.025187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3067 % Double Excitation Contribution (+/-): 0.6125 % / 1.0808 % ||T1||/||T2|| : 7.6194 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 | | 0.978195 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.028609 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.047220 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3579 % Double Excitation Contribution (+/-): 0.5639 % / 1.0783 % ||T1||/||T2|| : 7.7393 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 | | 0.957817 | | 5 2 | 2 1 | 47 | | 0.218126 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.027573 | | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.043855 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.044249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025629 ******************************************************************************* -------------------------- 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. 54 Start vector guessed from diagonal ... selected element no.120 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 0.4576736817 12.4539343963 2 0.6456721554 17.5696330944 3 0.8313558337 22.6223430061 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.950173778274859 @@ 7 2 -198.762175304599594 @@ 7 3 -198.576491626299486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1616 % Double Excitation Contribution : 4.8384 % ||T1||/||T2|| : 4.4348 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 | | 0.941038 | | 5 3 | 2 1 | 55 | | 0.246280 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.046066 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.068569 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.124467 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.051692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2560 % Double Excitation Contribution : 4.7440 % ||T1||/||T2|| : 4.4810 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 | | 0.964111 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.058014 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.095143 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.054416 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.048950 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.050815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4476 % Double Excitation Contribution : 4.5524 % ||T1||/||T2|| : 4.5789 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 | | 0.951271 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.056076 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.089072 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.048010 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.049718 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.048126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042673 ******************************************************************************* -------------------------- 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. 54 Start vector guessed from diagonal ... selected element no.120 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 0.4160985210 11.3226167244 2 0.6331330602 17.2284269567 3 0.8273903224 22.5144359536 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.991748938993510 @@ 7 2 -198.774714399820652 @@ 7 3 -198.580457137633374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7257 % Double Excitation Contribution (+/-): 0.2960 % / 0.9782 % ||T1||/||T2|| : 8.8020 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 | | 0.953403 | | 5 3 | 2 1 | 55 | | 0.265969 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.031344 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.050821 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.025187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3067 % Double Excitation Contribution (+/-): 0.6125 % / 1.0808 % ||T1||/||T2|| : 7.6194 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 | | 0.978195 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.028609 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.047220 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3579 % Double Excitation Contribution (+/-): 0.5639 % / 1.0783 % ||T1||/||T2|| : 7.7393 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 | | 0.957817 | | 5 3 | 2 1 | 55 | | 0.218126 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.027573 | | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.043855 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.044249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025629 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7517361407 20.4557809501 2 0.7537852378 20.5115397180 3 1.0738314327 29.2204396925 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.656111319268177 @@ 8 2 -198.654062222186553 @@ 8 3 -198.334016027280711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4515 % Double Excitation Contribution : 4.5485 % ||T1||/||T2|| : 4.5810 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 | | 0.688517 | | 3 6 | 1 1 | 71 | | 0.688447 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.069069 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.069076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6019 % Double Excitation Contribution : 4.3981 % ||T1||/||T2|| : 4.6623 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 | | -0.688794 | | 3 6 | 1 1 | 71 | | 0.688805 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.069109 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.069108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7051 % Double Excitation Contribution : 6.2949 % ||T1||/||T2|| : 3.8582 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 | | 0.682883 | | 7 2 | 1 1 | 25 | | 0.682901 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.053621 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.053621 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.094670 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.094666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.050179 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7390270561 20.1099491641 2 0.7541075366 20.5203099131 3 1.0665141008 29.0213249620 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.668820403940288 @@ 8 2 -198.653739923438565 @@ 8 3 -198.341333359212513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3813 % Double Excitation Contribution (+/-): 0.5739 % / 1.0448 % ||T1||/||T2|| : 7.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696694 | | 3 6 | 1 1 | 71 | | 0.696643 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.034214 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.034216 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032288 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2539 % Double Excitation Contribution (+/-): 0.6127 % / 1.1334 % ||T1||/||T2|| : 7.5014 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 | | -0.698292 | | 3 6 | 1 1 | 71 | | 0.698313 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.035041 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.035040 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.033070 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4801 % Double Excitation Contribution (+/-): 0.9345 % / 1.5855 % ||T1||/||T2|| : 6.2196 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 | | 0.695146 | | 7 2 | 1 1 | 25 | | 0.695177 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.044243 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.048260 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.044241 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.048257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031749 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 : -199.4078474600032962 Iter. 1: Coupled cluster CCSD energy : -199.3941640074259851 Iter. 2: Coupled cluster CCSD energy : -199.4019072423140813 Iter. 3: Coupled cluster CCSD energy : -199.4034103093443946 Iter. 4: Coupled cluster CCSD energy : -199.4034585279523810 Iter. 5: Coupled cluster CCSD energy : -199.4034848461762124 Iter. 6: Coupled cluster CCSD energy : -199.4034758503617013 Iter. 7: Coupled cluster CCSD energy : -199.4034725178299539 Iter. 8: Coupled cluster CCSD energy : -199.4034721669702890 Iter. 9: Coupled cluster CCSD energy : -199.4034718411448921 Iter. 10: Coupled cluster CCSD energy : -199.4034718256389453 Iter. 11: Coupled cluster CCSD energy : -199.4034717883775158 Iter. 12: Coupled cluster CCSD energy : -199.4034717848797982 CCSD energy converged to within 0.10D-07 is -199.403471784880 Final 2-norm of the CC vector function: 1.05178629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total RSTAR energy: -199.4078474600 Total CCSD energy: -199.4034717849 +--------------------------------------------+ ! 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 0.7248304229 19.7236391250 2 0.7338912033 19.9701955010 3 0.8920977842 24.2752155585 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.678641361965362 @@ 1 2 -198.669580581590793 @@ 1 3 -198.511374000687539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2151 % Double Excitation Contribution : 98.7849 % ||T1||/||T2|| : 0.1109 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 | | -0.073138 | | 7 7 | 1 1 | 183 | | 0.073138 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.568170 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.293357 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.568170 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.293357 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.243714 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.243714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.022046 Printed all double excitations greater than 0.198781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6914 % Double Excitation Contribution : 97.3086 % ||T1||/||T2|| : 0.1663 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 | | -0.118114 | | 6 6 | 1 1 | 168 | | 0.069535 | | 7 7 | 1 1 | 183 | | 0.069535 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558615 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.286331 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.558615 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.286331 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.252114 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.252114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.032811 Printed all double excitations greater than 0.197290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1802 % Double Excitation Contribution : 3.8198 % ||T1||/||T2|| : 5.0179 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 | | 0.254656 | | 3 3 | 1 1 | 97 | | -0.254656 | | 6 6 | 1 1 | 168 | | 0.643320 | | 7 7 | 1 1 | 183 | | -0.643320 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.046020 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.046020 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.054775 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.054775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039089 -------------------------- 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 0.8334094404 22.6782244871 2 0.8712414539 23.7076859427 3 0.8997791626 24.4842364970 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.570062344474337 @@ 1 2 -198.532230330944145 @@ 1 3 -198.503692622303930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0105 % Double Excitation Contribution (+/-): 0.3853 % / 0.6042 % ||T1||/||T2|| : 10.0032 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 | | 0.265047 | | 2 2 | 1 1 | 82 | | 0.355250 | | 3 3 | 1 1 | 97 | | 0.355250 | | 6 6 | 1 1 | 168 | | 0.558569 | | 7 7 | 1 1 | 183 | | 0.558569 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023056 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2846 % / 0.8547 % ||T1||/||T2|| : 9.3150 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 | | -0.321541 | | 3 3 | 1 1 | 97 | | 0.321541 | | 6 6 | 1 1 | 168 | | -0.622023 | | 7 7 | 1 1 | 183 | | 0.622023 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.026466 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.025338 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.2792 % / 0.9064 % ||T1||/||T2|| : 9.1290 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 | | 0.914775 | | 5 5 | 1 2 | 140 | | -0.269009 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.025436 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.029342 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 ******************************************************************************* -------------------------- 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 0.2634959057 7.1700883280 2 0.7410222432 20.1642409680 3 0.8579673411 23.3464789586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.139975879171061 @@ 2 2 -198.662449541675102 @@ 2 3 -198.545504443766220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5622 % Double Excitation Contribution : 4.4378 % ||T1||/||T2|| : 4.6404 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 | | 0.939867 | | 5 6 | 2 1 | 112 | | 0.257961 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.044835 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.121424 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.060823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2829 % Double Excitation Contribution : 4.7171 % ||T1||/||T2|| : 4.4944 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 | | -0.244464 | | 5 6 | 2 1 | 112 | | 0.925078 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.049573 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.076331 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.060557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1953 % Double Excitation Contribution : 6.8047 % ||T1||/||T2|| : 3.7008 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 | | 0.944365 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.151842 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.079964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193075 Printed all double excitations greater than 0.052172 ******************************************************************************* -------------------------- 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 0.2100106946 5.7146816988 2 0.7239302882 19.6991452130 3 0.8389358275 22.8286051298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.193461090286803 @@ 2 2 -198.679541496694952 @@ 2 3 -198.564535957372328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8201 % Double Excitation Contribution (+/-): 0.2147 % / 0.9652 % ||T1||/||T2|| : 9.1516 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 | | 0.949411 | | 5 6 | 2 1 | 112 | | 0.282251 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.026629 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.048401 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.027995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.3929 % / 1.0929 % ||T1||/||T2|| : 8.1428 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 | | -0.268197 | | 5 6 | 1 1 | 111 | | -0.262884 | | 5 6 | 2 1 | 112 | | 0.909611 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.036861 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.040100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6205 % Double Excitation Contribution (+/-): 0.6781 % / 1.7014 % ||T1||/||T2|| : 6.4051 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 | | 0.929357 | | 5 6 | 2 1 | 112 | | 0.235996 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.052103 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.078303 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.041339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030851 ******************************************************************************* -------------------------- 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 0.2634959057 7.1700883280 2 0.7410222432 20.1642409680 3 0.8579673411 23.3464789586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.139975879171061 @@ 3 2 -198.662449541675102 @@ 3 3 -198.545504443766248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5622 % Double Excitation Contribution : 4.4378 % ||T1||/||T2|| : 4.6404 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 | | 0.939867 | | 5 7 | 2 1 | 120 | | 0.257961 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.044835 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.121424 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.060823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2829 % Double Excitation Contribution : 4.7171 % ||T1||/||T2|| : 4.4944 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 | | -0.244464 | | 5 7 | 2 1 | 120 | | 0.925078 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.049573 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.076331 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.060557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1953 % Double Excitation Contribution : 6.8047 % ||T1||/||T2|| : 3.7008 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 | | 0.944365 | +-----------------------------------------------------------------------------+ | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.151842 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.079964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193075 Printed all double excitations greater than 0.052172 ******************************************************************************* -------------------------- 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 0.2100106946 5.7146816988 2 0.7239302882 19.6991452130 3 0.8389358275 22.8286051298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.193461090286803 @@ 3 2 -198.679541496694981 @@ 3 3 -198.564535957372357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8201 % Double Excitation Contribution (+/-): 0.2147 % / 0.9652 % ||T1||/||T2|| : 9.1516 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 | | 0.949411 | | 5 7 | 2 1 | 120 | | 0.282251 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.048401 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.027995 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.026629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.3929 % / 1.0929 % ||T1||/||T2|| : 8.1428 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 | | -0.268197 | | 5 7 | 1 1 | 119 | | -0.262884 | | 5 7 | 2 1 | 120 | | 0.909611 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.036861 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.040100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6205 % Double Excitation Contribution (+/-): 0.6781 % / 1.7014 % ||T1||/||T2|| : 6.4051 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 | | 0.929357 | | 5 7 | 2 1 | 120 | | 0.235996 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.052103 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.078303 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.041339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030851 ******************************************************************************* -------------------------- 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 0.7248304980 19.7236411672 2 0.8918459934 24.2683639813 3 0.8920979483 24.2752200234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.678641286917042 @@ 4 2 -198.511625791523642 @@ 4 3 -198.511373836605941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6881 % Double Excitation Contribution : 99.3119 % ||T1||/||T2|| : 0.0832 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 | | -0.055039 | | 7 6 | 1 1 | 71 | | -0.055039 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.855139 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.220760 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.220760 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.366810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.016590 Printed all double excitations greater than 0.199311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3023 % Double Excitation Contribution : 3.6977 % ||T1||/||T2|| : 5.1033 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 | | 0.254093 | | 3 2 | 1 1 | 25 | | -0.254093 | | 6 7 | 1 1 | 86 | | 0.643681 | | 7 6 | 1 1 | 71 | | -0.643681 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.054800 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.054800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6253 % Double Excitation Contribution : 4.3747 % ||T1||/||T2|| : 4.6753 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 | | 0.253903 | | 3 2 | 1 1 | 25 | | 0.253903 | | 6 7 | 1 1 | 86 | | 0.641468 | | 7 6 | 1 1 | 71 | | 0.641467 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.050835 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.054617 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.054617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 ******************************************************************************* -------------------------- 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 0.7056105843 19.2006407118 2 0.8712414659 23.7076862686 3 0.8922092239 24.2782479885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.697861200587965 @@ 4 2 -198.532230318966043 @@ 4 3 -198.511262560932266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3240 % Double Excitation Contribution (+/-): 0.2197 % / 97.4563 % ||T1||/||T2|| : 0.1543 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 | | -0.102032 | | 7 6 | 1 1 | 71 | | 0.102032 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.865258 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.222878 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.222878 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.317167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.030490 Printed all double excitations greater than 0.197662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2847 % / 0.8546 % ||T1||/||T2|| : 9.3151 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 | | 0.321536 | | 3 2 | 1 1 | 25 | | 0.321536 | | 6 7 | 1 1 | 86 | | 0.622025 | | 7 6 | 1 1 | 71 | | 0.622025 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025336 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6365 % Double Excitation Contribution (+/-): 0.3077 % / 1.0558 % ||T1||/||T2|| : 8.5053 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 | | 0.267265 | | 3 2 | 1 1 | 25 | | -0.267265 | | 6 7 | 1 1 | 86 | | 0.647386 | | 7 6 | 1 1 | 71 | | -0.647386 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.023654 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.027399 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.027399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 ******************************************************************************* -------------------------- 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 0.6345448884 17.2668447577 2 0.7621357266 20.7387680779 3 0.8404876795 22.8708331697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.768926896443276 @@ 5 2 -198.641336058232469 @@ 5 3 -198.562984105412852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8589 % Double Excitation Contribution : 4.1411 % ||T1||/||T2|| : 4.8113 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 | | 0.323454 | | 3 7 | 1 1 | 184 | | 0.323454 | | 5 1 | 1 3 | 57 | | 0.837350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.088827 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.051015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7489 % Double Excitation Contribution : 4.2511 % ||T1||/||T2|| : 4.7459 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 | | 0.687923 | | 3 7 | 1 1 | 184 | | -0.687923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.065832 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.065832 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059968 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.059968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1043 % Double Excitation Contribution : 4.8957 % ||T1||/||T2|| : 4.4075 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 | | 0.586706 | | 3 7 | 1 1 | 184 | | 0.586706 | | 5 1 | 1 3 | 57 | | -0.424372 | | 5 1 | 2 3 | 58 | | 0.221852 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.069775 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.069775 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.055446 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051504 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.051504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044253 ******************************************************************************* -------------------------- 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 0.4116704309 11.2021222623 2 0.7229404158 19.6722094164 3 0.7462031147 20.3052196528 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.991801354008288 @@ 5 2 -198.680531369036004 @@ 5 3 -198.657268670178695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3797 % Double Excitation Contribution (+/-): 0.1318 % / 0.4885 % ||T1||/||T2|| : 12.6574 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 | | 0.941870 | | 5 1 | 2 3 | 58 | | 0.311024 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003246 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007060 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009292 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009070 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006034 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005028 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007006 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007006 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.003719 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004077 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004343 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.011940 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005292 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004487 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004487 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012549 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.003889 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005788 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003852 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006160 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003743 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006160 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003743 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011591 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005997 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008433 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003530 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003492 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003492 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009461 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004137 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004635 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004095 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003351 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007055 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003855 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008370 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005933 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003840 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005167 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.006692 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004306 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003234 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003753 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003366 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.003923 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003178 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003925 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.003923 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003178 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003925 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003840 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005167 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.006692 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004306 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003234 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003753 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003366 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004024 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004998 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006855 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003633 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004043 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003433 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003309 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003633 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004043 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003433 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003309 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003540 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006611 | | 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003161 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003577 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003178 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004630 | | 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | 0.003290 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003580 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003683 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003638 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007274 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010968 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003630 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003577 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003178 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004630 | | 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | 0.003290 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003580 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003683 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007274 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010968 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003630 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003638 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006949 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.003941 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.003615 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.003700 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003197 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008186 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003485 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004421 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003669 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004784 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004429 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004862 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.006882 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.003889 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006949 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.003941 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.003615 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.003700 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003197 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008186 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003485 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004421 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003669 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004784 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004429 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004862 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.006882 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.003889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4329 % Double Excitation Contribution (+/-): 0.4425 % / 1.1246 % ||T1||/||T2|| : 7.9255 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 | | 0.684889 | | 3 7 | 1 1 | 184 | | 0.684889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.033281 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033281 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.026247 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.037347 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.026247 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.037347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9305 % Double Excitation Contribution (+/-): 0.3934 % / 1.6761 % ||T1||/||T2|| : 6.8790 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 | | -0.693181 | | 3 7 | 1 1 | 184 | | 0.693181 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.033356 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.033356 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.054723 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.054723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028772 ******************************************************************************* -------------------------- 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 0.4459530517 12.1349998288 2 0.6574957663 17.8913699120 3 0.8411177877 22.8879792873 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.957518733202562 @@ 6 2 -198.745976018622827 @@ 6 3 -198.562353997165786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5842 % Double Excitation Contribution : 8.4158 % ||T1||/||T2|| : 3.2988 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 | | 0.920037 | | 5 2 | 2 1 | 47 | | 0.253657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.062771 | | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.087081 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.199329 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.066002 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5281 % Double Excitation Contribution : 4.4719 % ||T1||/||T2|| : 4.6219 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 | | 0.962761 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054530 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.090069 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.045529 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046591 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.052716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4362 % Double Excitation Contribution : 4.5638 % ||T1||/||T2|| : 4.5729 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 | | 0.943348 | | 5 2 | 2 1 | 47 | | 0.212592 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.050862 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.079279 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.046732 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.050251 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042726 ******************************************************************************* -------------------------- 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 0.4105115808 11.1705883474 2 0.6430610877 17.4985823273 3 0.8342046889 22.6998643004 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.992960204093663 @@ 6 2 -198.760410697199461 @@ 6 3 -198.569267095944696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3140 % Double Excitation Contribution (+/-): 0.2020 % / 1.4840 % ||T1||/||T2|| : 7.6362 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 | | 0.948354 | | 5 2 | 2 1 | 47 | | 0.275600 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.039192 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.075051 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.4180 % / 1.0250 % ||T1||/||T2|| : 8.2643 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 | | 0.975176 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027041 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.045609 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.037424 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.025113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3186 % Double Excitation Contribution (+/-): 0.3883 % / 1.2932 % ||T1||/||T2|| : 7.6468 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 | | 0.948497 | | 5 2 | 2 1 | 47 | | 0.253015 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.039235 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.036092 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.035889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025934 ******************************************************************************* -------------------------- 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 0.4459530517 12.1349998288 2 0.6574957663 17.8913699120 3 0.8411177877 22.8879792873 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.957518733202562 @@ 7 2 -198.745976018622827 @@ 7 3 -198.562353997165786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5842 % Double Excitation Contribution : 8.4158 % ||T1||/||T2|| : 3.2988 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 | | 0.920037 | | 5 3 | 2 1 | 55 | | 0.253657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.062771 | | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.087081 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.199329 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.066002 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5281 % Double Excitation Contribution : 4.4719 % ||T1||/||T2|| : 4.6219 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 | | 0.962761 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054530 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.090069 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.045529 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046591 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.052716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4362 % Double Excitation Contribution : 4.5638 % ||T1||/||T2|| : 4.5729 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 | | 0.943348 | | 5 3 | 2 1 | 55 | | 0.212592 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.050862 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.079279 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.046732 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.050251 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195383 Printed all double excitations greater than 0.042726 ******************************************************************************* -------------------------- 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 0.4105115808 11.1705883474 2 0.6430610877 17.4985823273 3 0.8342046889 22.6998643004 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.992960204093691 @@ 7 2 -198.760410697199490 @@ 7 3 -198.569267095944696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3140 % Double Excitation Contribution (+/-): 0.2020 % / 1.4840 % ||T1||/||T2|| : 7.6362 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 | | 0.948354 | | 5 3 | 2 1 | 55 | | 0.275600 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.039192 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.075051 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.4180 % / 1.0250 % ||T1||/||T2|| : 8.2643 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 | | 0.975176 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027041 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.045609 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.037424 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.025113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3186 % Double Excitation Contribution (+/-): 0.3883 % / 1.2932 % ||T1||/||T2|| : 7.6468 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 | | 0.948497 | | 5 3 | 2 1 | 55 | | 0.253015 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.039235 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.036092 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.035889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025934 ******************************************************************************* -------------------------- 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 0.7616042447 20.7243057194 2 0.7621360486 20.7387768390 3 0.8047743797 21.8990248489 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.641867540146364 @@ 8 2 -198.641335736268502 @@ 8 3 -198.598697405159470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4546 % Double Excitation Contribution : 9.5454 % ||T1||/||T2|| : 3.0784 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 | | -0.668813 | | 3 6 | 1 1 | 71 | | 0.668813 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.064573 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.064573 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.156290 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.156290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190215 Printed all double excitations greater than 0.061791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7488 % Double Excitation Contribution : 4.2512 % ||T1||/||T2|| : 4.7458 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 | | 0.687924 | | 3 6 | 1 1 | 71 | | 0.687923 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.065833 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.065833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9044 % Double Excitation Contribution : 92.0956 % ||T1||/||T2|| : 0.2930 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 | | -0.193229 | | 3 6 | 1 1 | 71 | | 0.193229 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.636411 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.636411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.056230 Printed all double excitations greater than 0.191933 ******************************************************************************* -------------------------- 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 0.7462036193 20.3052333840 2 0.7642653425 20.7967178740 3 0.8071799607 21.9644840374 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.657268165567245 @@ 8 2 -198.639206442349035 @@ 8 3 -198.596291824170748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9305 % Double Excitation Contribution (+/-): 0.3934 % / 1.6761 % ||T1||/||T2|| : 6.8790 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 | | 0.693180 | | 3 6 | 1 1 | 71 | | 0.693180 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.033357 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.033357 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.054725 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.054725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5326 % Double Excitation Contribution (+/-): 0.4127 % / 1.0547 % ||T1||/||T2|| : 8.1944 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 | | -0.697474 | | 3 6 | 1 1 | 71 | | 0.697474 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.033486 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.033486 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.027004 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.027004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4983 % Double Excitation Contribution (+/-): 0.1970 % / 86.3047 % ||T1||/||T2|| : 0.3950 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 | | 0.243877 | | 3 6 | 1 1 | 71 | | 0.243877 | | 6 3 | 1 1 | 40 | | 0.085262 | | 7 2 | 1 1 | 25 | | 0.085262 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.616740 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.616740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.073480 Printed all double excitations greater than 0.186013 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 : -199.4034717848797982 Iter. 1: Coupled cluster CC3 energy : -199.4227446720710759 Iter. 2: Coupled cluster CC3 energy : -199.4217957170763214 Iter. 3: Coupled cluster CC3 energy : -199.4224840281353579 Iter. 4: Coupled cluster CC3 energy : -199.4225446162361095 Iter. 5: Coupled cluster CC3 energy : -199.4225265041262674 Iter. 6: Coupled cluster CC3 energy : -199.4225247948947128 Iter. 7: Coupled cluster CC3 energy : -199.4225266819853744 Iter. 8: Coupled cluster CC3 energy : -199.4225253972709311 Iter. 9: Coupled cluster CC3 energy : -199.4225256122926169 Iter. 10: Coupled cluster CC3 energy : -199.4225255378330814 Iter. 11: Coupled cluster CC3 energy : -199.4225255736751592 Iter. 12: Coupled cluster CC3 energy : -199.4225255753918304 CC3 energy converged to within 0.10D-07 is -199.422525575392 Final 2-norm of the CC vector function: 1.26994168D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7711611627 Total RSTAR energy: -199.4034717849 Total CC3 energy: -199.4225255754 +--------------------------------------------+ ! 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= 0.892098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5416767772 14.7397749022 2 0.5599251104 15.2363373083 3 0.8918519975 24.2685273634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.880848798185042 @@ 1 2 -198.862600464976992 @@ 1 3 -198.530673577853292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2921 % Double Excitation Contribution : 99.7079 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011225 | | 3 3 | 1 1 | 97 | | -0.011225 | | 6 6 | 1 1 | 168 | | -0.033613 | | 6 6 | 2 1 | 169 | | -0.011229 | | 7 7 | 1 1 | 183 | | 0.033613 | | 7 7 | 2 1 | 184 | | 0.011229 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587229 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.302996 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587229 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.302996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.010809 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9651 % Double Excitation Contribution : 99.0349 % ||T1||/||T2|| : 0.0987 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 | | -0.077822 | | 6 6 | 1 1 | 168 | | 0.033694 | | 7 7 | 1 1 | 183 | | 0.033694 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.573422 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.296356 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.573422 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.296356 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.225276 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.225276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.019648 Printed all double excitations greater than 0.199033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0778 % Double Excitation Contribution : 4.9222 % ||T1||/||T2|| : 4.3950 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 | | 0.250280 | | 3 3 | 1 1 | 97 | | -0.250280 | | 6 6 | 1 1 | 168 | | 0.640695 | | 7 7 | 1 1 | 183 | | -0.640695 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.053928 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.053928 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.065341 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.065341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044372 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= 0.891852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541685 14.739987 2 0.559932 15.236529 3 0.891852 24.268515 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.530674039305666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2921 % Double Excitation Contribution : 99.7079 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011224 | | 3 3 | 1 1 | 97 | | -0.011224 | | 6 6 | 1 1 | 168 | | -0.033614 | | 6 6 | 2 1 | 169 | | -0.011229 | | 7 7 | 1 1 | 183 | | 0.033614 | | 7 7 | 2 1 | 184 | | 0.011229 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587229 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.302996 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587229 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.302996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.010809 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9651 % Double Excitation Contribution : 99.0349 % ||T1||/||T2|| : 0.0987 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 | | -0.077822 | | 6 6 | 1 1 | 168 | | 0.033694 | | 7 7 | 1 1 | 183 | | 0.033694 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.573422 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.296356 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.573422 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.296356 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.225276 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.225276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.019648 Printed all double excitations greater than 0.199033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0778 % Double Excitation Contribution : 4.9222 % ||T1||/||T2|| : 4.3950 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 | | 0.250280 | | 3 3 | 1 1 | 97 | | -0.250280 | | 6 6 | 1 1 | 168 | | 0.640695 | | 7 7 | 1 1 | 183 | | -0.640695 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.053928 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.053928 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.065341 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.065341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044372 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= 0.559932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552002 15.020747 2 0.569356 15.492957 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= 0.569356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551732 15.013379 2 0.569107 15.486176 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= 0.569107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551738 15.013564 2 0.569113 15.486346 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.853412825452949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3142 % Double Excitation Contribution : 99.6858 % ||T1||/||T2|| : 0.0561 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 | | 0.011691 | | 3 3 | 1 1 | 97 | | -0.011691 | | 6 6 | 1 1 | 168 | | -0.035022 | | 6 6 | 2 1 | 169 | | -0.011336 | | 7 7 | 1 1 | 183 | | 0.035022 | | 7 7 | 2 1 | 184 | | 0.011336 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.584183 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.304473 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584183 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.304473 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.204175 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.204175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.011211 Printed all double excitations greater than 0.199686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9979 % Double Excitation Contribution : 99.0021 % ||T1||/||T2|| : 0.1004 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 | | -0.078491 | | 6 6 | 1 1 | 168 | | 0.034989 | | 7 7 | 1 1 | 183 | | 0.034989 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.570918 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.297640 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.570918 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.297640 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.228722 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.228722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.019979 Printed all double excitations greater than 0.199000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552239 15.027179 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552225 15.026810 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.870300435520676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3152 % Double Excitation Contribution : 99.6848 % ||T1||/||T2|| : 0.0562 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 | | 0.011707 | | 3 3 | 1 1 | 97 | | -0.011707 | | 6 6 | 1 1 | 168 | | -0.035089 | | 6 6 | 2 1 | 169 | | -0.011340 | | 7 7 | 1 1 | 183 | | 0.035089 | | 7 7 | 2 1 | 184 | | 0.011340 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.584042 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.304542 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584042 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.304542 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.204406 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.204406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.011229 Printed all double excitations greater than 0.199685 -------------------------- 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= 0.899779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8349793708 22.7209444671 2 0.8721106851 23.7313389253 3 0.8970499429 24.4099706525 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.587546204558578 @@ 1 2 -198.550414890312851 @@ 1 3 -198.525475632466282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7019 % Double Excitation Contribution (+/-): 0.5077 % / 0.7904 % ||T1||/||T2|| : 8.7199 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 | | 0.274614 | | 2 2 | 1 1 | 82 | | 0.356796 | | 3 3 | 1 1 | 97 | | 0.356796 | | 6 6 | 1 1 | 168 | | 0.553479 | | 7 7 | 1 1 | 183 | | 0.553479 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024377 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026737 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.3654 % / 1.1257 % ||T1||/||T2|| : 8.1279 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 | | -0.323723 | | 3 3 | 1 1 | 97 | | 0.323723 | | 6 6 | 1 1 | 168 | | -0.619397 | | 7 7 | 1 1 | 183 | | 0.619397 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032393 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029829 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4279 % Double Excitation Contribution (+/-): 0.3580 % / 1.2141 % ||T1||/||T2|| : 7.9125 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 | | 0.908949 | | 5 5 | 1 2 | 140 | | -0.278950 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025376 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025376 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029081 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.035261 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.027069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025077 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= 0.897050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834972 22.720748 2 0.872102 23.731109 3 0.897047 24.409878 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.525479032486288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7019 % Double Excitation Contribution (+/-): 0.5077 % / 0.7904 % ||T1||/||T2|| : 8.7198 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 | | 0.274602 | | 2 2 | 1 1 | 82 | | 0.356797 | | 3 3 | 1 1 | 97 | | 0.356797 | | 6 6 | 1 1 | 168 | | 0.553481 | | 7 7 | 1 1 | 183 | | 0.553481 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024377 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026737 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.3654 % / 1.1257 % ||T1||/||T2|| : 8.1279 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 | | -0.323723 | | 3 3 | 1 1 | 97 | | 0.323723 | | 6 6 | 1 1 | 168 | | -0.619397 | | 7 7 | 1 1 | 183 | | 0.619397 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032393 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029829 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4279 % Double Excitation Contribution (+/-): 0.3580 % / 1.2141 % ||T1||/||T2|| : 7.9125 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 | | 0.908952 | | 5 5 | 1 2 | 140 | | -0.278948 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.025376 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.025376 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029081 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.035261 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.027069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025077 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= 0.872102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834949 22.720123 2 0.872082 23.730564 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.550443386079991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7039 % Double Excitation Contribution (+/-): 0.5067 % / 0.7895 % ||T1||/||T2|| : 8.7266 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 | | 0.274594 | | 2 2 | 1 1 | 82 | | 0.356784 | | 3 3 | 1 1 | 97 | | 0.356784 | | 6 6 | 1 1 | 168 | | 0.553503 | | 7 7 | 1 1 | 183 | | 0.553503 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024341 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026715 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5114 % Double Excitation Contribution (+/-): 0.3647 % / 1.1239 % ||T1||/||T2|| : 8.1348 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 | | -0.323699 | | 3 3 | 1 1 | 97 | | 0.323699 | | 6 6 | 1 1 | 168 | | -0.619421 | | 7 7 | 1 1 | 183 | | 0.619421 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.032348 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.029804 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.029804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024402 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.834949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834907 22.718984 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.587618239239674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7076 % Double Excitation Contribution (+/-): 0.5048 % / 0.7875 % ||T1||/||T2|| : 8.7394 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 | | 0.274520 | | 2 2 | 1 1 | 82 | | 0.356792 | | 3 3 | 1 1 | 97 | | 0.356792 | | 6 6 | 1 1 | 168 | | 0.553534 | | 7 7 | 1 1 | 183 | | 0.553534 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.024271 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026671 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022737 ******************************************************************************* -------------------------- 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= 0.857967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2609449991 7.1006746277 2 0.7387822173 20.1032867616 3 0.8517407204 23.1770439893 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.161580576309717 @@ 2 2 -198.683743358122996 @@ 2 3 -198.570784855020008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2891 % Double Excitation Contribution : 5.7109 % ||T1||/||T2|| : 4.0633 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 | | 0.933011 | | 5 6 | 2 1 | 112 | | 0.258403 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147423 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071205 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.049131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3413 % Double Excitation Contribution : 6.6587 % ||T1||/||T2|| : 3.7441 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 | | -0.246838 | | 5 6 | 2 1 | 112 | | 0.915621 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.067686 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053737 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091990 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069668 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193227 Printed all double excitations greater than 0.051609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3292 % Double Excitation Contribution : 10.6708 % ||T1||/||T2|| : 2.8933 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 | | 0.929549 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.069764 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.207774 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.099981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065332 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= 0.851741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260953 7.100898 2 0.738782 20.103272 3 0.851742 23.177087 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.570783284839791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2892 % Double Excitation Contribution : 5.7108 % ||T1||/||T2|| : 4.0633 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 | | 0.933015 | | 5 6 | 2 1 | 112 | | 0.258392 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147421 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071204 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.049134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3451 % Double Excitation Contribution : 6.6549 % ||T1||/||T2|| : 3.7452 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 | | -0.246821 | | 5 6 | 2 1 | 112 | | 0.915645 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.067660 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053713 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091965 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069656 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3358 % Double Excitation Contribution : 10.6642 % ||T1||/||T2|| : 2.8943 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 | | 0.929580 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.069749 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.207706 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.099959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189035 Printed all double excitations greater than 0.065312 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= 0.738782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261133 7.105802 2 0.738746 20.102290 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.683780002731453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3201 % Double Excitation Contribution : 5.6799 % ||T1||/||T2|| : 4.0750 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 | | 0.933224 | | 5 6 | 2 1 | 112 | | 0.258234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.146843 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.071005 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4211 % Double Excitation Contribution : 6.5789 % ||T1||/||T2|| : 3.7683 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 | | -0.246517 | | 5 6 | 2 1 | 112 | | 0.916158 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.066912 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.053018 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091549 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.069454 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.052213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193309 Printed all double excitations greater than 0.051299 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261834 7.124868 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261833 7.124847 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.160692261869855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4281 % Double Excitation Contribution : 5.5719 % ||T1||/||T2|| : 4.1167 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 | | 0.933958 | | 5 6 | 2 1 | 112 | | 0.257675 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 3 3 | 33 62 | 52301 | -0.047322 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.144787 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.070276 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.048382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047210 ******************************************************************************* -------------------------- 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= 0.838936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2087621012 5.6807057447 2 0.7222854192 19.6543860507 3 0.8333952170 22.6778374474 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.213763474173248 @@ 2 2 -198.700240156205325 @@ 2 3 -198.589130358434772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2505 % / 1.2323 % ||T1||/||T2|| : 8.1512 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 | | 0.947213 | | 5 6 | 2 1 | 112 | | 0.284351 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.031070 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058847 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8707 % Double Excitation Contribution (+/-): 0.5636 % / 1.5657 % ||T1||/||T2|| : 6.7797 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 | | -0.261904 | | 5 6 | 1 1 | 111 | | -0.268350 | | 5 6 | 2 1 | 112 | | 0.906240 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.044116 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1967 % Double Excitation Contribution (+/-): 1.0461 % / 2.7572 % ||T1||/||T2|| : 5.0292 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 | | 0.930276 | | 5 6 | 2 1 | 112 | | 0.213246 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.068901 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.108549 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039004 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= 0.833395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208762 5.680692 2 0.722267 19.653875 3 0.833394 22.677804 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.589131594130038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2505 % / 1.2323 % ||T1||/||T2|| : 8.1512 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 | | 0.947216 | | 5 6 | 2 1 | 112 | | 0.284339 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.031070 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058846 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.5635 % / 1.5655 % ||T1||/||T2|| : 6.7801 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 | | -0.261922 | | 5 6 | 1 1 | 111 | | -0.268322 | | 5 6 | 2 1 | 112 | | 0.906244 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.044111 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1989 % Double Excitation Contribution (+/-): 1.0455 % / 2.7556 % ||T1||/||T2|| : 5.0307 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 | | 0.930281 | | 5 6 | 2 1 | 112 | | 0.213285 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.068878 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.108515 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038993 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= 0.722267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208923 5.685097 2 0.722237 19.653068 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.700288578174252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.2495 % / 1.2256 % ||T1||/||T2|| : 8.1727 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 | | 0.947315 | | 5 6 | 2 1 | 112 | | 0.284149 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030929 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058622 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8962 % Double Excitation Contribution (+/-): 0.5565 % / 1.5473 % ||T1||/||T2|| : 6.8216 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 | | -0.261745 | | 5 6 | 1 1 | 111 | | -0.267947 | | 5 6 | 2 1 | 112 | | 0.906553 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.043866 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209596 5.703406 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209596 5.703406 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 -199.212929268206182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5547 % Double Excitation Contribution (+/-): 0.2461 % / 1.1992 % ||T1||/||T2|| : 8.2577 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 | | 0.947691 | | 5 6 | 2 1 | 112 | | 0.283428 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030406 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.057669 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.032106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024044 ******************************************************************************* -------------------------- 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= 0.857967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2609449991 7.1006746277 2 0.7387822173 20.1032867616 3 0.8517407204 23.1770439893 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.161580576309689 @@ 3 2 -198.683743358122967 @@ 3 3 -198.570784855019980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2891 % Double Excitation Contribution : 5.7109 % ||T1||/||T2|| : 4.0633 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 | | 0.933011 | | 5 7 | 2 1 | 120 | | 0.258403 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147423 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071205 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.049131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3413 % Double Excitation Contribution : 6.6587 % ||T1||/||T2|| : 3.7441 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 | | -0.246838 | | 5 7 | 2 1 | 120 | | 0.915621 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053737 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.067686 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091990 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069668 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193227 Printed all double excitations greater than 0.051609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3292 % Double Excitation Contribution : 10.6708 % ||T1||/||T2|| : 2.8933 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 | | 0.929549 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.069764 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.207774 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.099981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189028 Printed all double excitations greater than 0.065332 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= 0.851741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260953 7.100898 2 0.738782 20.103272 3 0.851742 23.177087 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.570783284839791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2892 % Double Excitation Contribution : 5.7108 % ||T1||/||T2|| : 4.0633 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 | | 0.933015 | | 5 7 | 2 1 | 120 | | 0.258392 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147421 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071204 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.049134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3451 % Double Excitation Contribution : 6.6549 % ||T1||/||T2|| : 3.7452 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 | | -0.246821 | | 5 7 | 2 1 | 120 | | 0.915645 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053713 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.067660 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091965 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069656 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3358 % Double Excitation Contribution : 10.6642 % ||T1||/||T2|| : 2.8943 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 | | 0.929580 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.069749 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.207706 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.099959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189035 Printed all double excitations greater than 0.065312 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= 0.738782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261133 7.105802 2 0.738746 20.102290 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.683780002731424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3201 % Double Excitation Contribution : 5.6799 % ||T1||/||T2|| : 4.0750 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 | | 0.933224 | | 5 7 | 2 1 | 120 | | 0.258234 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.146843 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.071005 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194237 Printed all double excitations greater than 0.047665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4211 % Double Excitation Contribution : 6.5789 % ||T1||/||T2|| : 3.7683 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 | | -0.246517 | | 5 7 | 2 1 | 120 | | 0.916158 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.053018 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.066912 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091549 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.069454 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.052213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193309 Printed all double excitations greater than 0.051299 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261834 7.124868 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261833 7.124847 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.160692261869826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4281 % Double Excitation Contribution : 5.5719 % ||T1||/||T2|| : 4.1167 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 | | 0.933958 | | 5 7 | 2 1 | 120 | | 0.257675 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 17 1 3 | 11 73 | 53885 | -0.047322 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.144787 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.070276 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.048382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047210 ******************************************************************************* -------------------------- 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= 0.838936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2087621012 5.6807057447 2 0.7222854192 19.6543860507 3 0.8333952170 22.6778374474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.213763474173248 @@ 3 2 -198.700240156205297 @@ 3 3 -198.589130358434772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2505 % / 1.2323 % ||T1||/||T2|| : 8.1512 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 | | 0.947213 | | 5 7 | 2 1 | 120 | | 0.284351 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058847 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032534 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8707 % Double Excitation Contribution (+/-): 0.5636 % / 1.5657 % ||T1||/||T2|| : 6.7797 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 | | -0.261904 | | 5 7 | 1 1 | 119 | | -0.268350 | | 5 7 | 2 1 | 120 | | 0.906240 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.044116 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1967 % Double Excitation Contribution (+/-): 1.0461 % / 2.7572 % ||T1||/||T2|| : 5.0292 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 | | 0.930276 | | 5 7 | 2 1 | 120 | | 0.213246 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.068901 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.108549 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039004 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= 0.833395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208762 5.680692 2 0.722267 19.653875 3 0.833394 22.677804 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.589131594130038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5173 % Double Excitation Contribution (+/-): 0.2505 % / 1.2323 % ||T1||/||T2|| : 8.1512 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 | | 0.947216 | | 5 7 | 2 1 | 120 | | 0.284339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058846 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032535 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8710 % Double Excitation Contribution (+/-): 0.5635 % / 1.5655 % ||T1||/||T2|| : 6.7801 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 | | -0.261922 | | 5 7 | 1 1 | 119 | | -0.268322 | | 5 7 | 2 1 | 120 | | 0.906244 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.044111 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1989 % Double Excitation Contribution (+/-): 1.0455 % / 2.7556 % ||T1||/||T2|| : 5.0307 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 | | 0.930281 | | 5 7 | 2 1 | 120 | | 0.213285 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.068878 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.108515 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038993 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= 0.722267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208923 5.685097 2 0.722237 19.653068 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.700288578174252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.2495 % / 1.2256 % ||T1||/||T2|| : 8.1727 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 | | 0.947315 | | 5 7 | 2 1 | 120 | | 0.284149 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058622 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032452 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8962 % Double Excitation Contribution (+/-): 0.5565 % / 1.5473 % ||T1||/||T2|| : 6.8216 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 | | -0.261745 | | 5 7 | 1 1 | 119 | | -0.267947 | | 5 7 | 2 1 | 120 | | 0.906553 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.043866 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209596 5.703406 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209596 5.703406 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 -199.212929268206153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5547 % Double Excitation Contribution (+/-): 0.2461 % / 1.1992 % ||T1||/||T2|| : 8.2577 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 | | 0.947691 | | 5 7 | 2 1 | 120 | | 0.283428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.057669 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.032106 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024044 ******************************************************************************* -------------------------- 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= 0.892098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5416765077 14.7397675691 2 0.8918510356 24.2685011877 3 0.8924415073 24.2845687410 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.880849067670965 @@ 4 2 -198.530674539795911 @@ 4 3 -198.530084068057562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1650 % Double Excitation Contribution : 99.8350 % ||T1||/||T2|| : 0.0406 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 | | 0.008436 | | 3 2 | 1 1 | 25 | | 0.008436 | | 6 7 | 1 1 | 86 | | -0.025260 | | 6 7 | 2 1 | 87 | | -0.008439 | | 7 6 | 1 1 | 71 | | -0.025260 | | 7 6 | 2 1 | 72 | | -0.008439 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.008123 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4532 % Double Excitation Contribution : 5.5468 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.249448 | | 3 2 | 1 1 | 25 | | 0.249448 | | 6 7 | 1 1 | 86 | | 0.638590 | | 7 6 | 1 1 | 71 | | 0.638590 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.250898 | | 3 2 | 1 1 | 25 | | -0.250898 | | 6 7 | 1 1 | 86 | | 0.640571 | | 7 6 | 1 1 | 71 | | -0.640571 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.065258 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.892442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541665 14.739452 2 0.891852 24.268515 3 0.892442 24.284586 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.530083451562518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1650 % Double Excitation Contribution : 99.8350 % ||T1||/||T2|| : 0.0406 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 | | 0.008436 | | 3 2 | 1 1 | 25 | | 0.008436 | | 6 7 | 1 1 | 86 | | -0.025259 | | 6 7 | 2 1 | 87 | | -0.008439 | | 7 6 | 1 1 | 71 | | -0.025259 | | 7 6 | 2 1 | 72 | | -0.008439 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.008123 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4532 % Double Excitation Contribution : 5.5468 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.249448 | | 3 2 | 1 1 | 25 | | 0.249448 | | 6 7 | 1 1 | 86 | | 0.638590 | | 7 6 | 1 1 | 71 | | 0.638590 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.250898 | | 3 2 | 1 1 | 25 | | -0.250898 | | 6 7 | 1 1 | 86 | | 0.640571 | | 7 6 | 1 1 | 71 | | -0.640571 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.065258 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.891852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541685 14.739994 2 0.891851 24.268491 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.530674908640862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1650 % Double Excitation Contribution : 99.8350 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.008436 | | 3 2 | 1 1 | 25 | | 0.008436 | | 6 7 | 1 1 | 86 | | -0.025261 | | 6 7 | 2 1 | 87 | | -0.008439 | | 7 6 | 1 1 | 71 | | -0.025261 | | 7 6 | 2 1 | 72 | | -0.008439 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.882592 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.227699 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.227699 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.299374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.008123 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4532 % Double Excitation Contribution : 5.5468 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.249448 | | 3 2 | 1 1 | 25 | | 0.249448 | | 6 7 | 1 1 | 86 | | 0.638590 | | 7 6 | 1 1 | 71 | | 0.638590 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.065129 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.065129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552526 15.034991 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552216 15.026566 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.552216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552225 15.026807 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.870300546237502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1784 % Double Excitation Contribution : 99.8216 % ||T1||/||T2|| : 0.0423 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 | | 0.008811 | | 3 2 | 1 1 | 25 | | 0.008811 | | 6 7 | 1 1 | 86 | | -0.026394 | | 6 7 | 2 1 | 87 | | -0.008530 | | 7 6 | 1 1 | 71 | | -0.026394 | | 7 6 | 2 1 | 72 | | -0.008530 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.878605 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.229062 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.229062 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.307490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008447 Printed all double excitations greater than 0.199822 ******************************************************************************* -------------------------- 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= 0.892209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5141517350 13.9907804042 2 0.8721025702 23.7311181078 3 0.8920335877 24.2734686842 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.908373840357200 @@ 4 2 -198.550423005205516 @@ 4 3 -198.530491987652056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5670 % Double Excitation Contribution (+/-): 0.1923 % / 99.2407 % ||T1||/||T2|| : 0.0755 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 | | -0.046980 | | 6 7 | 2 1 | 87 | | -0.016864 | | 7 6 | 1 1 | 71 | | 0.046980 | | 7 6 | 2 1 | 72 | | 0.016864 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.901147 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229524 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229524 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.015060 Printed all double excitations greater than 0.199432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5097 % Double Excitation Contribution (+/-): 0.3652 % / 1.1251 % ||T1||/||T2|| : 8.1302 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 | | 0.323710 | | 3 2 | 1 1 | 25 | | 0.323710 | | 6 7 | 1 1 | 86 | | 0.619407 | | 7 6 | 1 1 | 71 | | 0.619407 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029821 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1067 % Double Excitation Contribution (+/-): 0.4261 % / 1.4672 % ||T1||/||T2|| : 7.1985 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 | | 0.265583 | | 3 2 | 1 1 | 25 | | -0.265583 | | 6 7 | 1 1 | 86 | | 0.645940 | | 7 6 | 1 1 | 71 | | -0.645940 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.029540 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.032581 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.032581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027519 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= 0.892034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514158 13.990960 2 0.872102 23.731103 3 0.892033 24.273453 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.530492570862265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5671 % Double Excitation Contribution (+/-): 0.1923 % / 99.2406 % ||T1||/||T2|| : 0.0755 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 | | -0.046981 | | 6 7 | 2 1 | 87 | | -0.016864 | | 7 6 | 1 1 | 71 | | 0.046981 | | 7 6 | 2 1 | 72 | | 0.016864 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.901147 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229524 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229524 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.015061 Printed all double excitations greater than 0.199432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5097 % Double Excitation Contribution (+/-): 0.3652 % / 1.1251 % ||T1||/||T2|| : 8.1302 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 | | 0.323710 | | 3 2 | 1 1 | 25 | | 0.323710 | | 6 7 | 1 1 | 86 | | 0.619407 | | 7 6 | 1 1 | 71 | | 0.619407 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029821 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1067 % Double Excitation Contribution (+/-): 0.4261 % / 1.4672 % ||T1||/||T2|| : 7.1985 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 | | 0.265583 | | 3 2 | 1 1 | 25 | | -0.265583 | | 6 7 | 1 1 | 86 | | 0.645940 | | 7 6 | 1 1 | 71 | | -0.645940 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.029540 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.032581 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.032581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027519 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= 0.872102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514906 14.011313 2 0.872082 23.730565 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.550443330216666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5704 % Double Excitation Contribution (+/-): 0.1923 % / 99.2374 % ||T1||/||T2|| : 0.0757 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 | | -0.047142 | | 6 7 | 2 1 | 87 | | -0.016880 | | 7 6 | 1 1 | 71 | | 0.047142 | | 7 6 | 2 1 | 72 | | 0.016880 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.900852 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.229657 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.229657 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.231796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.015105 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.3647 % / 1.1238 % ||T1||/||T2|| : 8.1352 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 | | 0.323695 | | 3 2 | 1 1 | 25 | | 0.323695 | | 6 7 | 1 1 | 86 | | 0.619424 | | 7 6 | 1 1 | 71 | | 0.619424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029802 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527049 14.341722 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526670 14.331416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526682 14.331736 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.895843954381974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6211 % Double Excitation Contribution (+/-): 0.1905 % / 99.1884 % ||T1||/||T2|| : 0.0791 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 | | -0.049503 | | 6 7 | 2 1 | 87 | | -0.017100 | | 7 6 | 1 1 | 71 | | 0.049503 | | 7 6 | 2 1 | 72 | | 0.017100 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.896420 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.231446 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.231446 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.242553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015762 Printed all double excitations greater than 0.199378 ******************************************************************************* -------------------------- 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= 0.840488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6294572722 17.1284036763 2 0.7621516309 20.7392008538 3 0.8358411644 22.7443950630 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.793068303240318 @@ 5 2 -198.660373944524679 @@ 5 3 -198.586684410990273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8543 % Double Excitation Contribution : 5.1457 % ||T1||/||T2|| : 4.2935 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 | | 0.291369 | | 3 7 | 1 1 | 184 | | 0.291369 | | 5 1 | 1 3 | 57 | | 0.855905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101774 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058398 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045459 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194786 Printed all double excitations greater than 0.045368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1766 % Double Excitation Contribution : 5.8234 % ||T1||/||T2|| : 4.0214 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 | | 0.682179 | | 3 7 | 1 1 | 184 | | -0.682179 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079021 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.079021 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072195 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7027 % Double Excitation Contribution : 7.2973 % ||T1||/||T2|| : 3.5642 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 | | 0.583789 | | 3 7 | 1 1 | 184 | | 0.583789 | | 5 1 | 1 3 | 57 | | -0.411628 | | 5 1 | 2 3 | 58 | | 0.209197 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083525 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.083525 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.066716 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.064254 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.192564 Printed all double excitations greater than 0.054027 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= 0.835841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629471 17.128774 2 0.762142 20.738937 3 0.835840 22.744356 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 -198.586685840782820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8545 % Double Excitation Contribution : 5.1455 % ||T1||/||T2|| : 4.2935 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 | | 0.291422 | | 3 7 | 1 1 | 184 | | 0.291422 | | 5 1 | 1 3 | 57 | | 0.855871 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101771 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058396 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045458 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1766 % Double Excitation Contribution : 5.8234 % ||T1||/||T2|| : 4.0214 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 | | 0.682179 | | 3 7 | 1 1 | 184 | | -0.682179 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079021 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.079021 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072195 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7057 % Double Excitation Contribution : 7.2943 % ||T1||/||T2|| : 3.5650 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 | | 0.583799 | | 3 7 | 1 1 | 184 | | 0.583799 | | 5 1 | 1 3 | 57 | | -0.411635 | | 5 1 | 2 3 | 58 | | 0.209194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083507 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.083507 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.066708 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.064230 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.192568 Printed all double excitations greater than 0.054016 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= 0.762142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629706 17.135160 2 0.762080 20.737256 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.660445429037253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8738 % Double Excitation Contribution : 5.1262 % ||T1||/||T2|| : 4.3021 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 | | 0.292388 | | 3 7 | 1 1 | 184 | | 0.292388 | | 5 1 | 1 3 | 57 | | 0.855321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101608 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2238 % Double Excitation Contribution : 5.7762 % ||T1||/||T2|| : 4.0388 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 | | 0.682353 | | 3 7 | 1 1 | 184 | | -0.682353 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.078722 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.078722 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.071841 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.071841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048068 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630103 17.145977 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.630103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630103 17.145964 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 -198.792422961851742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9044 % Double Excitation Contribution : 5.0956 % ||T1||/||T2|| : 4.3156 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 | | 0.294009 | | 3 7 | 1 1 | 184 | | 0.294009 | | 5 1 | 1 3 | 57 | | 0.854384 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101334 | | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.058111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.194838 Printed all double excitations greater than 0.045147 ******************************************************************************* -------------------------- 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= 0.746203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4135028120 11.2519838902 2 0.6456847168 17.5699749081 3 0.6488786018 17.6568849380 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.009022763356228 @@ 5 2 -198.776840858565379 @@ 5 3 -198.773646973636517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2860 % Double Excitation Contribution (+/-): 0.1461 % / 0.5678 % ||T1||/||T2|| : 11.7925 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 | | 0.941992 | | 5 1 | 2 3 | 58 | | 0.309856 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007759 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010217 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009562 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006395 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005194 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007534 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007534 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004049 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004269 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004484 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012686 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005640 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004580 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004580 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014516 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006030 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003986 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007131 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003894 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007131 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003894 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012739 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006597 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009071 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003733 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003690 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003690 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009862 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004296 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004693 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004214 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007753 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003988 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008988 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006344 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003986 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.006016 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007732 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004541 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003458 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003988 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003493 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004165 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004165 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003986 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.006016 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007732 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004541 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003458 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003988 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003493 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004019 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005047 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003447 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007474 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003802 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004082 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003802 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004082 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003550 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006869 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003901 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004650 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003715 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008030 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011908 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003921 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003901 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004650 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003715 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008030 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011908 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003921 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008223 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004121 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004180 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004075 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003388 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009599 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003742 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005190 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004203 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008341 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006062 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005396 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007457 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004149 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003761 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003393 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003393 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008223 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004121 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004180 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004075 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003388 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009599 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003742 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005190 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004203 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008341 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006062 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005396 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007457 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004149 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003393 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003761 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1857 % Double Excitation Contribution (+/-): 0.2014 % / 95.6129 % ||T1||/||T2|| : 0.2090 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 | | 0.141273 | | 3 7 | 1 1 | 184 | | -0.141273 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644981 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.040918 Printed all double excitations greater than 0.195770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0196 % Double Excitation Contribution (+/-): 0.2058 % / 92.7746 % ||T1||/||T2|| : 0.2748 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 | | -0.178941 | | 3 7 | 1 1 | 184 | | -0.178941 | | 5 1 | 1 3 | 57 | | -0.057085 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.635077 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.635077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.052989 Printed all double excitations greater than 0.192853 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= 0.648879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413652 11.256053 2 0.647893 17.630060 3 0.651055 17.716101 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= 0.651055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413650 11.255991 2 0.647847 17.628808 3 0.651011 17.714903 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.771514862092772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2878 % Double Excitation Contribution (+/-): 0.1459 % / 0.5664 % ||T1||/||T2|| : 11.8068 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 | | 0.942008 | | 5 1 | 2 3 | 58 | | 0.309818 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007749 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010201 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009556 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006390 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005193 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007524 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007524 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004045 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004267 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004482 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012678 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005635 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004576 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004576 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014482 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006028 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003985 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007110 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007110 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012724 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006587 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009061 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003731 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003687 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003687 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009858 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004295 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004692 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004213 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007741 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003986 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008979 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006338 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003983 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005996 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007707 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004538 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003454 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003983 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003491 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004162 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004162 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003983 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005996 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007707 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004538 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003454 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003983 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003491 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004021 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003443 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007462 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003799 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004083 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003799 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004083 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003551 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006864 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003891 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004652 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003713 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008016 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011892 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003916 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003891 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004652 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003713 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008016 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011892 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003916 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008202 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004172 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004068 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003385 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009575 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003740 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005171 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004196 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008260 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006028 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005383 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007448 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004145 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003749 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003381 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003381 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008202 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004172 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004068 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003385 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009575 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003740 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005171 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004196 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008260 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006028 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005383 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007448 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004145 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003381 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003749 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3930 % Double Excitation Contribution (+/-): 0.2017 % / 95.4053 % ||T1||/||T2|| : 0.2144 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 | | 0.144887 | | 3 7 | 1 1 | 184 | | -0.144887 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644172 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.041919 Printed all double excitations greater than 0.195558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4393 % Double Excitation Contribution (+/-): 0.2073 % / 92.3534 % ||T1||/||T2|| : 0.2835 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 | | -0.184639 | | 3 7 | 1 1 | 184 | | -0.184639 | | 5 1 | 1 3 | 57 | | -0.057093 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.633516 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.633516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.054550 Printed all double excitations greater than 0.192417 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= 0.647847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413653 11.256081 2 0.647915 17.630654 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.774610951350923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2878 % Double Excitation Contribution (+/-): 0.1459 % / 0.5664 % ||T1||/||T2|| : 11.8068 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 | | 0.942008 | | 5 1 | 2 3 | 58 | | 0.309818 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007749 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010201 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009556 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006390 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005193 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007524 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007524 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004045 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004267 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004482 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012678 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005635 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004576 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004576 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014482 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004055 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006028 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003985 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007110 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003893 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007110 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003893 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012724 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006587 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009061 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003731 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003687 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003687 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009858 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004295 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004692 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004213 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003444 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007741 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003986 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008979 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006338 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003983 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005996 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007707 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004538 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003454 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003983 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003491 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004162 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004162 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003983 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005996 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007707 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004538 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003454 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003983 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003491 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004021 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003443 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007462 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003799 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004083 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003438 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003799 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004083 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003438 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003551 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006864 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003891 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004652 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003713 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003730 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003721 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.008016 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011892 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003916 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003891 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004652 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003713 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003730 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.008016 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011892 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003916 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003721 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008202 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004120 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004172 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004068 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003385 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009575 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003740 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005171 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004196 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008260 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.006028 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005383 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007448 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004145 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003749 | | 2 5 5 6 | 15 4 2 1 | 111 114 | (-) 55615 | -0.003381 | | 2 8 5 7 | 15 1 2 1 | 111 139 | (-) 59265 | 0.003381 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008202 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004120 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004172 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004068 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003385 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009575 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003740 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005171 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004196 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008260 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.006028 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005383 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007448 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004145 | | 4 8 6 6 | 8 2 1 1 | 119 112 | (-) 76647 | 0.003381 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003749 | | 4 5 6 7 | 8 4 1 1 | 119 122 | (-) 78107 | 0.003381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3930 % Double Excitation Contribution (+/-): 0.2017 % / 95.4053 % ||T1||/||T2|| : 0.2144 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 | | 0.144887 | | 3 7 | 1 1 | 184 | | -0.144887 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.644172 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.644172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.041919 Printed all double excitations greater than 0.195558 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413995 11.265388 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413995 11.265379 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 -199.008530483899165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2917 % Double Excitation Contribution (+/-): 0.1453 % / 0.5630 % ||T1||/||T2|| : 11.8398 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 | | 0.942039 | | 5 1 | 2 3 | 58 | | 0.309746 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007720 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010163 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.009542 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.006381 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005189 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007506 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007506 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | 0.004032 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004262 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.004477 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.012655 | | 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005624 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | -0.004568 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | -0.004568 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014395 | | 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004050 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006022 | | 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | -0.003982 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.007063 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003890 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.007063 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003890 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.012685 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006564 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009036 | | 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.003725 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.003680 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.003680 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009846 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004291 | | 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004691 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004210 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003442 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.007713 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003982 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008956 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.006328 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003977 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.005951 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.007655 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.004532 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003444 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003975 | | 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003488 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004156 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.003970 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004156 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.003970 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003977 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.005951 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.007655 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.004532 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003444 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003975 | | 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003488 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | -0.004022 | | 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.005048 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003435 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007435 | | 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003796 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004084 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003439 | | 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003796 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004084 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003439 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003553 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006860 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.003874 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004655 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003710 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003729 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003719 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.007984 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.011859 | | 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.003909 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.003874 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004655 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003710 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003729 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.007984 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.011859 | | 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.003909 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003719 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008136 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004115 | | 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | -0.004145 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004056 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003380 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009503 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003730 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.005130 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.004172 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.008146 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.005955 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005352 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007427 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | 0.004136 | | 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003699 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008136 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004115 | | 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | -0.004145 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004056 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003380 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009503 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003730 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.005130 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.004172 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.008146 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.005955 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005352 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007427 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | 0.004136 | | 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003366 ******************************************************************************* -------------------------- 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= 0.841118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356308551 11.8541185708 2 0.6568765703 17.8745207337 3 0.8387470373 22.8234678861 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.986894720330440 @@ 6 2 -198.765649005064148 @@ 6 3 -198.583778538123170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6184 % Double Excitation Contribution : 13.3816 % ||T1||/||T2|| : 2.5442 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 | | 0.893880 | | 5 2 | 2 1 | 47 | | 0.249798 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109780 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273447 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.089702 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9620 % Double Excitation Contribution : 6.0380 % ||T1||/||T2|| : 3.9449 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 | | 0.955689 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062790 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.109283 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.055172 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049427 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057888 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.050043 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193868 Printed all double excitations greater than 0.049144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4865 % Double Excitation Contribution : 9.5135 % ||T1||/||T2|| : 3.0840 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 | | 0.919413 | | 5 2 | 2 1 | 47 | | 0.202476 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.091363 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.169037 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061688 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= 0.838747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435637 11.854292 2 0.656871 17.874357 3 0.838745 22.823424 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.583780153448799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6186 % Double Excitation Contribution : 13.3814 % ||T1||/||T2|| : 2.5442 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 | | 0.893881 | | 5 2 | 2 1 | 47 | | 0.249801 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109780 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273445 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.089701 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9621 % Double Excitation Contribution : 6.0379 % ||T1||/||T2|| : 3.9449 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 | | 0.955689 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062790 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.109283 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.055172 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.049427 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057888 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.050043 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193868 Printed all double excitations greater than 0.049144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4864 % Double Excitation Contribution : 9.5136 % ||T1||/||T2|| : 3.0840 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 | | 0.919413 | | 5 2 | 2 1 | 47 | | 0.202475 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.091363 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.169038 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061688 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= 0.656871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436153 11.868316 2 0.656670 17.868910 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= 0.656670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436153 11.868329 2 0.656670 17.868898 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 -198.765855652128153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8332 % Double Excitation Contribution : 13.1668 % ||T1||/||T2|| : 2.5681 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 | | 0.895085 | | 5 2 | 2 1 | 47 | | 0.249773 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.109076 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.270530 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.088939 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.075203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186369 Printed all double excitations greater than 0.072572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.956141 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.062427 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.108246 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.054517 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.057126 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.049307 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.063408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048761 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436737 11.884230 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436736 11.884194 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.985789471738343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0627 % Double Excitation Contribution : 12.9373 % ||T1||/||T2|| : 2.5941 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 | | 0.896368 | | 5 2 | 2 1 | 47 | | 0.249754 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.108292 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.267387 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.088100 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.074503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.186615 Printed all double excitations greater than 0.071937 ******************************************************************************* -------------------------- 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= 0.834205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050087719 11.0208493001 2 0.6432948165 17.5049424114 3 0.8048240474 21.9003763751 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.017516803508130 @@ 6 2 -198.779230758917748 @@ 6 3 -198.617701527994569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4082 % Double Excitation Contribution (+/-): 0.2292 % / 2.3626 % ||T1||/||T2|| : 6.1305 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 | | 0.943037 | | 5 2 | 2 1 | 47 | | 0.278009 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.050013 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.106842 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0185 % Double Excitation Contribution (+/-): 0.5785 % / 1.4031 % ||T1||/||T2|| : 7.0332 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 | | 0.973120 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031196 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.055059 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045309 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.031229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3171 % Double Excitation Contribution (+/-): 3.0534 % / 54.6295 % ||T1||/||T2|| : 0.8565 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 | | 0.581981 | | 5 2 | 1 1 | 46 | | 0.221281 | | 5 2 | 2 1 | 47 | | 0.130639 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.657885 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.203837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.130103 Printed all double excitations greater than 0.151899 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= 0.804824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405068 11.022471 2 0.643251 17.503743 3 0.805597 21.921410 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= 0.805597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405069 11.022477 2 0.643254 17.503845 3 0.805584 21.921059 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.616941444247175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4153 % Double Excitation Contribution (+/-): 0.2290 % / 2.3557 % ||T1||/||T2|| : 6.1392 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 | | 0.943090 | | 5 2 | 2 1 | 47 | | 0.277954 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049950 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.106618 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0238 % Double Excitation Contribution (+/-): 0.5769 % / 1.3993 % ||T1||/||T2|| : 7.0429 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 | | 0.973148 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031170 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.054985 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045238 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.031161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4496 % Double Excitation Contribution (+/-): 2.9961 % / 53.5543 % ||T1||/||T2|| : 0.8765 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 | | 0.592377 | | 5 2 | 1 1 | 46 | | 0.217709 | | 5 2 | 2 1 | 47 | | 0.133149 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.651009 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.202192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.131833 Printed all double excitations greater than 0.150400 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= 0.643254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405397 11.031401 2 0.643046 17.498182 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= 0.643046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405396 11.031398 2 0.643045 17.498157 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 -198.779480110678037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4533 % Double Excitation Contribution (+/-): 0.2278 % / 2.3189 % ||T1||/||T2|| : 6.1860 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 | | 0.943374 | | 5 2 | 2 1 | 47 | | 0.277658 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049638 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.105426 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.035062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0522 % Double Excitation Contribution (+/-): 0.5683 % / 1.3795 % ||T1||/||T2|| : 7.0951 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 | | 0.973271 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031010 | | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.054547 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.044839 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.030817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027912 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405849 11.043717 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405849 11.043722 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 -199.016676234952712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5027 % Double Excitation Contribution (+/-): 0.2264 % / 2.2709 % ||T1||/||T2|| : 6.2485 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 | | 0.943743 | | 5 2 | 2 1 | 47 | | 0.277265 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049205 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.103842 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.034664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031606 ******************************************************************************* -------------------------- 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= 0.841118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4356308551 11.8541185708 2 0.6568765703 17.8745207337 3 0.8387470373 22.8234678861 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.986894720330440 @@ 7 2 -198.765649005064148 @@ 7 3 -198.583778538123170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6184 % Double Excitation Contribution : 13.3816 % ||T1||/||T2|| : 2.5442 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 | | 0.893880 | | 5 3 | 2 1 | 55 | | 0.249798 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109780 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273447 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.089702 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9620 % Double Excitation Contribution : 6.0380 % ||T1||/||T2|| : 3.9449 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 | | 0.955689 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062790 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.109283 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.055172 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.050043 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057888 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049427 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193868 Printed all double excitations greater than 0.049144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4865 % Double Excitation Contribution : 9.5135 % ||T1||/||T2|| : 3.0840 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 | | 0.919413 | | 5 3 | 2 1 | 55 | | 0.202476 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.091363 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.169037 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061688 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= 0.838747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435637 11.854292 2 0.656871 17.874357 3 0.838745 22.823424 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.583780153448771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6186 % Double Excitation Contribution : 13.3814 % ||T1||/||T2|| : 2.5442 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 | | 0.893881 | | 5 3 | 2 1 | 55 | | 0.249801 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109780 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273445 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.089701 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9621 % Double Excitation Contribution : 6.0379 % ||T1||/||T2|| : 3.9449 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 | | 0.955689 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062790 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.109283 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.055172 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.050043 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057888 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.049427 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193868 Printed all double excitations greater than 0.049144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4864 % Double Excitation Contribution : 9.5136 % ||T1||/||T2|| : 3.0840 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 | | 0.919413 | | 5 3 | 2 1 | 55 | | 0.202475 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.091363 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.169038 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061688 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= 0.656871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436153 11.868316 2 0.656670 17.868910 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= 0.656670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436153 11.868329 2 0.656670 17.868898 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 -198.765855652128124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8332 % Double Excitation Contribution : 13.1668 % ||T1||/||T2|| : 2.5681 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 | | 0.895085 | | 5 3 | 2 1 | 55 | | 0.249773 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.109076 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.270530 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.088939 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.075203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186369 Printed all double excitations greater than 0.072572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.956141 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.062427 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.108246 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.054517 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.049307 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.057126 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.063408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048761 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436737 11.884230 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436736 11.884194 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.985789471738343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0627 % Double Excitation Contribution : 12.9373 % ||T1||/||T2|| : 2.5941 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 | | 0.896368 | | 5 3 | 2 1 | 55 | | 0.249754 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.108292 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.267387 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.088100 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.074503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.186615 Printed all double excitations greater than 0.071937 ******************************************************************************* -------------------------- 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= 0.834205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050087719 11.0208493001 2 0.6432948165 17.5049424114 3 0.8048240474 21.9003763751 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.017516803508130 @@ 7 2 -198.779230758917720 @@ 7 3 -198.617701527994541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4082 % Double Excitation Contribution (+/-): 0.2292 % / 2.3626 % ||T1||/||T2|| : 6.1305 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 | | 0.943037 | | 5 3 | 2 1 | 55 | | 0.278009 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.050013 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.106842 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0185 % Double Excitation Contribution (+/-): 0.5785 % / 1.4031 % ||T1||/||T2|| : 7.0332 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 | | 0.973120 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031196 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.055059 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045309 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.031229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3171 % Double Excitation Contribution (+/-): 3.0534 % / 54.6295 % ||T1||/||T2|| : 0.8565 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 | | 0.581981 | | 5 3 | 1 1 | 54 | | 0.221281 | | 5 3 | 2 1 | 55 | | 0.130639 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.657885 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.203837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.130103 Printed all double excitations greater than 0.151899 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= 0.804824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405068 11.022471 2 0.643251 17.503743 3 0.805597 21.921410 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= 0.805597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405069 11.022477 2 0.643254 17.503845 3 0.805584 21.921059 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.616941444247146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4153 % Double Excitation Contribution (+/-): 0.2290 % / 2.3557 % ||T1||/||T2|| : 6.1392 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 | | 0.943090 | | 5 3 | 2 1 | 55 | | 0.277954 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049950 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.106618 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0238 % Double Excitation Contribution (+/-): 0.5769 % / 1.3993 % ||T1||/||T2|| : 7.0429 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 | | 0.973148 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031170 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.054985 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045238 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.031161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4496 % Double Excitation Contribution (+/-): 2.9961 % / 53.5543 % ||T1||/||T2|| : 0.8765 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 | | 0.592377 | | 5 3 | 1 1 | 54 | | 0.217709 | | 5 3 | 2 1 | 55 | | 0.133149 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.651009 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.202192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.131833 Printed all double excitations greater than 0.150400 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= 0.643254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405397 11.031401 2 0.643046 17.498182 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= 0.643046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405396 11.031398 2 0.643045 17.498157 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 -198.779480110677980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4533 % Double Excitation Contribution (+/-): 0.2278 % / 2.3189 % ||T1||/||T2|| : 6.1860 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 | | 0.943374 | | 5 3 | 2 1 | 55 | | 0.277658 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049638 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.105426 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.035062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0522 % Double Excitation Contribution (+/-): 0.5683 % / 1.3795 % ||T1||/||T2|| : 7.0951 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 | | 0.973271 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031010 | | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.054547 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.044839 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.030817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027912 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405849 11.043717 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405849 11.043722 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 -199.016676234952712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5027 % Double Excitation Contribution (+/-): 0.2264 % / 2.2709 % ||T1||/||T2|| : 6.2485 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 | | 0.943743 | | 5 3 | 2 1 | 55 | | 0.277265 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049205 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.103842 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.034664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031606 ******************************************************************************* -------------------------- 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= 0.804774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6405591059 17.4304999388 2 0.7621199417 20.7383385486 3 0.7656891328 20.8354611772 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.781966469529351 @@ 8 2 -198.660405633658343 @@ 8 3 -198.656836442622335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7963 % Double Excitation Contribution : 99.2037 % ||T1||/||T2|| : 0.0896 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 | | 0.060875 | | 3 6 | 1 1 | 71 | | -0.060875 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656912 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.017847 Printed all double excitations greater than 0.199202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1984 % Double Excitation Contribution : 5.8016 % ||T1||/||T2|| : 4.0295 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 | | 0.682260 | | 3 6 | 1 1 | 71 | | 0.682260 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078887 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0356 % Double Excitation Contribution : 5.9644 % ||T1||/||T2|| : 3.9707 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 | | -0.681293 | | 3 6 | 1 1 | 71 | | 0.681293 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078904 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.078904 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.055920 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.055920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048844 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= 0.765689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641484 17.455678 2 0.762083 20.737326 3 0.765656 20.834565 Converged root to diff. 0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.656869366628143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8108 % Double Excitation Contribution : 99.1892 % ||T1||/||T2|| : 0.0904 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 | | 0.061462 | | 3 6 | 1 1 | 71 | | -0.061462 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656826 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.018009 Printed all double excitations greater than 0.199188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2217 % Double Excitation Contribution : 5.7783 % ||T1||/||T2|| : 4.0381 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 | | 0.682347 | | 3 6 | 1 1 | 71 | | 0.682347 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078739 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0434 % Double Excitation Contribution : 5.9566 % ||T1||/||T2|| : 3.9734 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 | | -0.681323 | | 3 6 | 1 1 | 71 | | 0.681323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078750 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.078750 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.056306 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.056306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048812 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= 0.762083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641569 17.457978 2 0.762076 20.737132 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.660449990500780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8108 % Double Excitation Contribution : 99.1892 % ||T1||/||T2|| : 0.0904 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 | | 0.061462 | | 3 6 | 1 1 | 71 | | -0.061462 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656826 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.018009 Printed all double excitations greater than 0.199188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2217 % Double Excitation Contribution : 5.7783 % ||T1||/||T2|| : 4.0381 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 | | 0.682347 | | 3 6 | 1 1 | 71 | | 0.682347 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.078739 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.078739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048076 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644336 17.533285 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644274 17.531597 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.778251207993833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8571 % Double Excitation Contribution : 99.1429 % ||T1||/||T2|| : 0.0930 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 | | 0.063295 | | 3 6 | 1 1 | 71 | | -0.063295 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.656531 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.656531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.018516 Printed all double excitations greater than 0.199141 ******************************************************************************* -------------------------- 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= 0.807180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6442598415 17.5312020794 2 0.7498580947 20.4046767168 3 0.7640341537 20.7904269049 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.778265733843227 @@ 8 2 -198.672667480730610 @@ 8 3 -198.658491421725756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0576 % Double Excitation Contribution (+/-): 0.2012 % / 95.7412 % ||T1||/||T2|| : 0.2057 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 | | -0.138996 | | 3 6 | 1 1 | 71 | | -0.138996 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645482 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.040287 Printed all double excitations greater than 0.195900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9576 % Double Excitation Contribution (+/-): 0.5211 % / 1.5214 % ||T1||/||T2|| : 6.9254 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 | | 0.692530 | | 3 6 | 1 1 | 71 | | 0.692530 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039850 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039850 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032101 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033119 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032101 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution (+/-): 0.5885 % / 1.5511 % ||T1||/||T2|| : 6.7630 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 | | -0.694967 | | 3 6 | 1 1 | 71 | | 0.694967 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040266 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040266 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032385 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029255 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= 0.764034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645271 17.558709 2 0.749816 20.403526 3 0.764008 20.789708 Converged root to diff. 0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.658517850701401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1471 % Double Excitation Contribution (+/-): 0.2014 % / 95.6515 % ||T1||/||T2|| : 0.2080 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 | | -0.140594 | | 3 6 | 1 1 | 71 | | -0.140594 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645138 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.040729 Printed all double excitations greater than 0.195809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9593 % Double Excitation Contribution (+/-): 0.5191 % / 1.5216 % ||T1||/||T2|| : 6.9284 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 | | 0.692540 | | 3 6 | 1 1 | 71 | | 0.692540 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039775 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039775 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032028 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033429 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032028 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8753 % Double Excitation Contribution (+/-): 0.5852 % / 1.5395 % ||T1||/||T2|| : 6.7872 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 | | -0.695022 | | 3 6 | 1 1 | 71 | | 0.695022 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040184 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040184 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032318 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029153 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= 0.749816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645601 17.567704 2 0.749806 20.403263 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.672719437442737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1771 % Double Excitation Contribution (+/-): 0.2015 % / 95.6214 % ||T1||/||T2|| : 0.2088 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 | | -0.141125 | | 3 6 | 1 1 | 71 | | -0.141125 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.645025 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.645025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.040876 Printed all double excitations greater than 0.195778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9597 % Double Excitation Contribution (+/-): 0.5185 % / 1.5217 % ||T1||/||T2|| : 6.9292 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 | | 0.692543 | | 3 6 | 1 1 | 71 | | 0.692543 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039753 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039753 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032008 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.033528 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032008 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.033528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028568 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647966 17.632046 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647916 17.630687 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.774609744242525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3999 % Double Excitation Contribution (+/-): 0.2017 % / 95.3984 % ||T1||/||T2|| : 0.2145 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 | | -0.145006 | | 3 6 | 1 1 | 71 | | -0.145006 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.644146 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.644146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.041952 Printed all double excitations greater than 0.195551 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7711611627 Total MP2 energy: -199.4017934980 Total CC2 energy: -199.4078474600 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8833626 | 24.03752 | 193875.686 | 96.01 | | ^1Ag | 2 | 0.9142646 | 24.87841 | 200657.889 | 94.30 | | ^1Ag | 3 | 0.9207011 | 25.05355 | 202070.539 | 95.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8323316 | 22.64889 | 182675.668 | 98.94 | | ^3Ag | 2 | 0.8660202 | 23.56561 | 190069.469 | 98.66 | | ^3Ag | 3 | 0.9004888 | 24.50355 | 197634.456 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2653295 | 7.21998 | 58233.104 | 96.51 | | ^1B3u | 2 | 0.7283678 | 19.81990 | 159858.257 | 94.98 | | ^1B3u | 3 | 0.8422589 | 22.91903 | 184854.451 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2131070 | 5.79894 | 46771.571 | 98.95 | | ^3B3u | 2 | 0.7141937 | 19.43420 | 156747.402 | 98.27 | | ^3B3u | 3 | 0.8239236 | 22.42010 | 180830.319 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2653295 | 7.21998 | 58233.104 | 96.51 | | ^1B2u | 2 | 0.7283678 | 19.81990 | 159858.257 | 94.98 | | ^1B2u | 3 | 0.8422589 | 22.91903 | 184854.451 | 93.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2131070 | 5.79894 | 46771.571 | 98.95 | | ^3B2u | 2 | 0.7141937 | 19.43420 | 156747.402 | 98.27 | | ^3B2u | 3 | 0.8239236 | 22.42010 | 180830.319 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8833627 | 24.03752 | 193875.698 | 95.64 | | ^1B1g | 2 | 0.8835236 | 24.04190 | 193911.022 | 95.88 | | ^1B1g | 3 | 0.9424713 | 25.64595 | 206848.544 | 93.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8660205 | 23.56562 | 190069.520 | 98.66 | | ^3B1g | 2 | 0.8840034 | 24.05496 | 194016.325 | 98.40 | | ^3B1g | 3 | 0.9370119 | 25.49739 | 205650.350 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6345487 | 17.26695 | 139267.352 | 96.56 | | ^1B1u | 2 | 0.7517348 | 20.45575 | 164986.725 | 95.45 | | ^1B1u | 3 | 0.8225804 | 22.38355 | 180535.530 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4237743 | 11.53149 | 93007.709 | 99.46 | | ^3B1u | 2 | 0.7178275 | 19.53308 | 157544.930 | 98.56 | | ^3B1u | 3 | 0.7390247 | 20.10988 | 162197.169 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4576737 | 12.45393 | 100447.762 | 95.16 | | ^1B2g | 2 | 0.6456722 | 17.56963 | 141708.657 | 95.26 | | ^1B2g | 3 | 0.8313558 | 22.62234 | 182461.513 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4160985 | 11.32262 | 91323.069 | 98.73 | | ^3B2g | 2 | 0.6331331 | 17.22843 | 138956.644 | 98.31 | | ^3B2g | 3 | 0.8273903 | 22.51444 | 181591.184 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4576737 | 12.45393 | 100447.762 | 95.16 | | ^1B3g | 2 | 0.6456722 | 17.56963 | 141708.657 | 95.26 | | ^1B3g | 3 | 0.8313558 | 22.62234 | 182461.513 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4160985 | 11.32262 | 91323.069 | 98.73 | | ^3B3g | 2 | 0.6331331 | 17.22843 | 138956.644 | 98.31 | | ^3B3g | 3 | 0.8273903 | 22.51444 | 181591.184 | 98.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7517361 | 20.45578 | 164987.011 | 95.45 | | ^1Au | 2 | 0.7537852 | 20.51154 | 165436.736 | 95.60 | | ^1Au | 3 | 1.0738314 | 29.22044 | 235678.756 | 93.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7390271 | 20.10995 | 162197.689 | 98.38 | | ^3Au | 2 | 0.7541075 | 20.52031 | 165507.472 | 98.25 | | ^3Au | 3 | 1.0665141 | 29.02132 | 234072.787 | 97.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5244848268 2 ^1Ag -198.4935828364 3 ^1Ag -198.4871463316 1 ^3Ag -198.5755158664 2 ^3Ag -198.5418272297 3 ^3Ag -198.5073586129 1 ^1B3u -199.1425179115 2 ^1B3u -198.6794796417 3 ^1B3u -198.5655885982 1 ^3B3u -199.1947405024 2 ^3B3u -198.6936537381 3 ^3B3u -198.5839238960 1 ^1B2u -199.1425179115 2 ^1B2u -198.6794796417 3 ^1B2u -198.5655885982 1 ^3B2u -199.1947405024 2 ^3B2u -198.6936537381 3 ^3B2u -198.5839238960 1 ^1B1g -198.5244847752 2 ^1B1g -198.5243238263 3 ^1B1g -198.4653761366 1 ^3B1g -198.5418269977 2 ^3B1g -198.5238440295 3 ^3B1g -198.4708355133 1 ^1B1u -198.7732987105 2 ^1B1u -198.6561126213 3 ^1B1u -198.5852670541 1 ^3B1u -198.9840731549 2 ^3B1u -198.6900199337 3 ^3B1u -198.6688227745 1 ^1B2g -198.9501737783 2 ^1B2g -198.7621753046 3 ^1B2g -198.5764916263 1 ^3B2g -198.9917489390 2 ^3B2g -198.7747143998 3 ^3B2g -198.5804571376 1 ^1B3g -198.9501737783 2 ^1B3g -198.7621753046 3 ^1B3g -198.5764916263 1 ^3B3g -198.9917489390 2 ^3B3g -198.7747143998 3 ^3B3g -198.5804571376 1 ^1Au -198.6561113193 2 ^1Au -198.6540622222 3 ^1Au -198.3340160273 1 ^3Au -198.6688204039 2 ^3Au -198.6537399234 3 ^3Au -198.3413333592 Total SCF energy: -198.7711611627 Total RSTAR energy: -199.4078474600 Total CCSD energy: -199.4034717849 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7248304 | 19.72364 | 159081.888 | 1.22 | | ^1Ag | 2 | 0.7338912 | 19.97020 | 161070.500 | 2.69 | | ^1Ag | 3 | 0.8920978 | 24.27522 | 195792.831 | 96.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8334094 | 22.67822 | 182912.228 | 99.01 | | ^3Ag | 2 | 0.8712415 | 23.70769 | 191215.395 | 98.86 | | ^3Ag | 3 | 0.8997792 | 24.48424 | 197478.698 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2634959 | 7.17009 | 57830.666 | 95.56 | | ^1B3u | 2 | 0.7410222 | 20.16424 | 162635.582 | 95.28 | | ^1B3u | 3 | 0.8579673 | 23.34648 | 188302.064 | 93.20 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2100107 | 5.71468 | 46092.019 | 98.82 | | ^3B3u | 2 | 0.7239303 | 19.69915 | 158884.332 | 98.51 | | ^3B3u | 3 | 0.8389358 | 22.82861 | 184125.130 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2634959 | 7.17009 | 57830.666 | 95.56 | | ^1B2u | 2 | 0.7410222 | 20.16424 | 162635.582 | 95.28 | | ^1B2u | 3 | 0.8579673 | 23.34648 | 188302.064 | 93.20 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2100107 | 5.71468 | 46092.019 | 98.82 | | ^3B2u | 2 | 0.7239303 | 19.69915 | 158884.332 | 98.51 | | ^3B2u | 3 | 0.8389358 | 22.82861 | 184125.130 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7248305 | 19.72364 | 159081.905 | 0.69 | | ^1B1g | 2 | 0.8918460 | 24.26836 | 195737.569 | 96.30 | | ^1B1g | 3 | 0.8920979 | 24.27522 | 195792.867 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7056106 | 19.20064 | 154863.621 | 2.32 | | ^3B1g | 2 | 0.8712415 | 23.70769 | 191215.398 | 98.86 | | ^3B1g | 3 | 0.8922092 | 24.27825 | 195817.289 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6345449 | 17.26684 | 139266.504 | 95.86 | | ^1B1u | 2 | 0.7621357 | 20.73877 | 167269.456 | 95.75 | | ^1B1u | 3 | 0.8404877 | 22.87083 | 184465.722 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4116704 | 11.20212 | 90351.215 | 99.38 | | ^3B1u | 2 | 0.7229404 | 19.67221 | 158667.080 | 98.43 | | ^3B1u | 3 | 0.7462031 | 20.30522 | 163772.652 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4459531 | 12.13500 | 97875.381 | 91.58 | | ^1B2g | 2 | 0.6574958 | 17.89137 | 144303.640 | 95.53 | | ^1B2g | 3 | 0.8411178 | 22.88798 | 184604.015 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4105116 | 11.17059 | 90096.877 | 98.31 | | ^3B2g | 2 | 0.6430611 | 17.49858 | 141135.594 | 98.56 | | ^3B2g | 3 | 0.8342047 | 22.69986 | 183086.765 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4459531 | 12.13500 | 97875.381 | 91.58 | | ^1B3g | 2 | 0.6574958 | 17.89137 | 144303.640 | 95.53 | | ^1B3g | 3 | 0.8411178 | 22.88798 | 184604.015 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4105116 | 11.17059 | 90096.877 | 98.31 | | ^3B3g | 2 | 0.6430611 | 17.49858 | 141135.594 | 98.56 | | ^3B3g | 3 | 0.8342047 | 22.69986 | 183086.765 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7616042 | 20.72431 | 167152.809 | 90.45 | | ^1Au | 2 | 0.7621360 | 20.73878 | 167269.527 | 95.75 | | ^1Au | 3 | 0.8047744 | 21.89902 | 176627.559 | 7.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7462036 | 20.30523 | 163772.763 | 97.93 | | ^3Au | 2 | 0.7642653 | 20.79672 | 167736.853 | 98.53 | | ^3Au | 3 | 0.8071800 | 21.96448 | 177155.523 | 13.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6786413620 2 ^1Ag -198.6695805816 3 ^1Ag -198.5113740007 1 ^3Ag -198.5700623445 2 ^3Ag -198.5322303309 3 ^3Ag -198.5036926223 1 ^1B3u -199.1399758792 2 ^1B3u -198.6624495417 3 ^1B3u -198.5455044438 1 ^3B3u -199.1934610903 2 ^3B3u -198.6795414967 3 ^3B3u -198.5645359574 1 ^1B2u -199.1399758792 2 ^1B2u -198.6624495417 3 ^1B2u -198.5455044438 1 ^3B2u -199.1934610903 2 ^3B2u -198.6795414967 3 ^3B2u -198.5645359574 1 ^1B1g -198.6786412869 2 ^1B1g -198.5116257915 3 ^1B1g -198.5113738366 1 ^3B1g -198.6978612006 2 ^3B1g -198.5322303190 3 ^3B1g -198.5112625609 1 ^1B1u -198.7689268964 2 ^1B1u -198.6413360582 3 ^1B1u -198.5629841054 1 ^3B1u -198.9918013540 2 ^3B1u -198.6805313690 3 ^3B1u -198.6572686702 1 ^1B2g -198.9575187332 2 ^1B2g -198.7459760186 3 ^1B2g -198.5623539972 1 ^3B2g -198.9929602041 2 ^3B2g -198.7604106972 3 ^3B2g -198.5692670959 1 ^1B3g -198.9575187332 2 ^1B3g -198.7459760186 3 ^1B3g -198.5623539972 1 ^3B3g -198.9929602041 2 ^3B3g -198.7604106972 3 ^3B3g -198.5692670959 1 ^1Au -198.6418675401 2 ^1Au -198.6413357363 3 ^1Au -198.5986974052 1 ^3Au -198.6572681656 2 ^3Au -198.6392064423 3 ^3Au -198.5962918242 Total SCF energy: -198.7711611627 Total RSTAR energy: -199.4034717849 Total CC3 energy: -199.4225255754 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5522251 | 15.02681 | 121199.408 | 0.32 | | ^1Ag | 2 | 0.5691127 | 15.48635 | 124905.810 | 1.00 | | ^1Ag | 3 | 0.8918515 | 24.26851 | 195738.785 | 95.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8349073 | 22.71898 | 183240.978 | 98.71 | | ^3Ag | 2 | 0.8720822 | 23.73056 | 191399.915 | 98.51 | | ^3Ag | 3 | 0.8970465 | 24.40988 | 196878.958 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2618333 | 7.12485 | 57465.769 | 94.43 | | ^1B3u | 2 | 0.7387456 | 20.10229 | 162135.911 | 93.42 | | ^1B3u | 3 | 0.8517423 | 23.17709 | 186935.824 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2095963 | 5.70341 | 46001.072 | 98.55 | | ^3B3u | 2 | 0.7222370 | 19.65307 | 158512.697 | 97.90 | | ^3B3u | 3 | 0.8333940 | 22.67780 | 182908.835 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2618333 | 7.12485 | 57465.769 | 94.43 | | ^1B2u | 2 | 0.7387456 | 20.10229 | 162135.911 | 93.42 | | ^1B2u | 3 | 0.8517423 | 23.17709 | 186935.824 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2095963 | 5.70341 | 46001.072 | 98.55 | | ^3B2u | 2 | 0.7222370 | 19.65307 | 158512.697 | 97.90 | | ^3B2u | 3 | 0.8333940 | 22.67780 | 182908.835 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5522250 | 15.02681 | 121199.384 | 0.18 | | ^1B1g | 2 | 0.8918507 | 24.26849 | 195738.595 | 94.45 | | ^1B1g | 3 | 0.8924421 | 24.28459 | 195868.404 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5266816 | 14.33174 | 115593.254 | 0.62 | | ^3B1g | 2 | 0.8720822 | 23.73057 | 191399.928 | 98.51 | | ^3B1g | 3 | 0.8920330 | 24.27345 | 195778.613 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6301026 | 17.14596 | 138291.538 | 94.90 | | ^1B1u | 2 | 0.7620801 | 20.73726 | 167257.258 | 94.22 | | ^1B1u | 3 | 0.8358397 | 22.74436 | 183445.616 | 92.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4139951 | 11.26538 | 90861.419 | 99.29 | | ^3B1u | 2 | 0.6479146 | 17.63065 | 142200.822 | 4.39 | | ^3B1u | 3 | 0.6510107 | 17.71490 | 142880.335 | 7.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4367361 | 11.88419 | 95852.494 | 87.06 | | ^1B2g | 2 | 0.6566699 | 17.86890 | 144122.388 | 94.06 | | ^1B2g | 3 | 0.8387454 | 22.82342 | 184083.341 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4058493 | 11.04372 | 89073.634 | 97.50 | | ^3B2g | 2 | 0.6430455 | 17.49816 | 141132.165 | 98.05 | | ^3B2g | 3 | 0.8055841 | 21.92106 | 176805.279 | 43.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4367361 | 11.88419 | 95852.494 | 87.06 | | ^1B3g | 2 | 0.6566699 | 17.86890 | 144122.388 | 94.06 | | ^1B3g | 3 | 0.8387454 | 22.82342 | 184083.341 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4058493 | 11.04372 | 89073.634 | 97.50 | | ^3B3g | 2 | 0.6430455 | 17.49816 | 141132.165 | 98.05 | | ^3B3g | 3 | 0.8055841 | 21.92106 | 176805.279 | 43.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6442744 | 17.53160 | 141401.878 | 0.86 | | ^1Au | 2 | 0.7620756 | 20.73713 | 167256.257 | 94.22 | | ^1Au | 3 | 0.7656562 | 20.83457 | 168042.113 | 94.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6479158 | 17.63069 | 142201.087 | 4.40 | | ^3Au | 2 | 0.7498061 | 20.40326 | 164563.424 | 97.96 | | ^3Au | 3 | 0.7640077 | 20.78971 | 167680.312 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8703004355 2 ^1Ag -198.8534128255 3 ^1Ag -198.5306740393 1 ^3Ag -198.5876182392 2 ^3Ag -198.5504433861 3 ^3Ag -198.5254790325 1 ^1B3u -199.1606922619 2 ^1B3u -198.6837800027 3 ^1B3u -198.5707832848 1 ^3B3u -199.2129292682 2 ^3B3u -198.7002885782 3 ^3B3u -198.5891315941 1 ^1B2u -199.1606922619 2 ^1B2u -198.6837800027 3 ^1B2u -198.5707832848 1 ^3B2u -199.2129292682 2 ^3B2u -198.7002885782 3 ^3B2u -198.5891315941 1 ^1B1g -198.8703005462 2 ^1B1g -198.5306749086 3 ^1B1g -198.5300834516 1 ^3B1g -198.8958439544 2 ^3B1g -198.5504433302 3 ^3B1g -198.5304925709 1 ^1B1u -198.7924229619 2 ^1B1u -198.6604454290 3 ^1B1u -198.5866858408 1 ^3B1u -199.0085304839 2 ^3B1u -198.7746109514 3 ^3B1u -198.7715148621 1 ^1B2g -198.9857894717 2 ^1B2g -198.7658556521 3 ^1B2g -198.5837801534 1 ^3B2g -199.0166762350 2 ^3B2g -198.7794801107 3 ^3B2g -198.6169414442 1 ^1B3g -198.9857894717 2 ^1B3g -198.7658556521 3 ^1B3g -198.5837801534 1 ^3B3g -199.0166762350 2 ^3B3g -198.7794801107 3 ^3B3g -198.6169414442 1 ^1Au -198.7782512080 2 ^1Au -198.6604499905 3 ^1Au -198.6568693666 1 ^3Au -198.7746097442 2 ^3Au -198.6727194374 3 ^3Au -198.6585178507 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 151176.388 37908.004 Date and time (Linux) : Thu Jan 23 06:33:52 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 59 minutes 40 seconds Total wall time used in DALTON: 10 hours 31 minutes 49 seconds Date and time (Linux) : Thu Jan 23 06:33:52 2020 Host name : nazare014.cluster