************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:09 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.218657 0.000000 1.000000 0.000000 IC 3.218657 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 157015.48 MHz ( 5.237473 cm-1) @ Nuclear repulsion energy : 73.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.58 seconds Total CPU time used in HERMIT: 2.79 seconds Total wall time used in HERMIT: 0.71 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.697100 -2.324710 -0.502269 Huckel EHT eigenvalues for symmetry : 2 -1.035475 Huckel EHT eigenvalues for symmetry : 3 -1.035475 Huckel EHT eigenvalues for symmetry : 5 -26.497319 -1.208242 -0.140761 Huckel EHT eigenvalues for symmetry : 6 -0.424525 Huckel EHT eigenvalues for symmetry : 7 -0.424525 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:10 2020 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -191.997846957 9.80D+00 -1.92D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.910884 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -193.941475688 2.66D+00 -1.94D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.895822 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -194.149963574 1.11D+00 -2.08D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.924961 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -194.182724038 1.46D-01 -3.28D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915674 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -194.184522715 3.93D-02 -1.80D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916541 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -194.184607068 4.21D-03 -8.44D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916288 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -194.184608138 8.43D-04 -1.07D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916312 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -194.184608159 3.90D-05 -2.04D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916305 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -194.184608159 3.23D-06 -5.49D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.916305 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -194.184608159 3.48D-07 -3.41D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -194.184608158813 3.48D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.70609864 -3.22659555 -1.30499686 0.44328366 0.57872493 1.24018469 1.64316194 1.94838952 2.67694267 4.06141558 4.18861340 4.97946767 5.21237535 5.77996986 8.24261151 10.80836435 10.88727031 12.55768558 12.79044338 14.82596668 15.30354294 15.48645009 15.62949532 2 B3u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941 4.58656056 4.81328634 6.49645522 11.45613782 12.42245247 13.54766965 14.32040009 14.58576489 20.05922661 31.60466532 35.16693471 3 B2u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941 4.58656056 4.81328634 6.49645522 11.45613782 12.42245247 13.54766965 14.32040009 14.58576489 20.05922661 31.60466532 35.16693471 4 B1g 1.24018469 4.18861340 5.21237535 10.88727031 12.79044338 14.82596668 15.48645009 30.57508887 5 B1u -26.61507016 -1.25383107 0.38286887 1.06097513 1.54192088 1.93196554 2.42699292 3.24163625 4.34872657 4.80031223 5.71435079 6.10571908 7.11417740 7.18490377 10.46737583 12.21621589 12.70527214 12.90922914 13.11580532 15.32649893 17.91576644 21.68053373 6 B2g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052 5.10895415 5.88313740 9.28808355 13.67394116 14.09033591 14.73962238 16.57036386 17.42745613 25.71919300 32.24060085 40.45746733 7 B3g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052 5.10895415 5.88313740 9.28808355 13.67394116 14.09033591 14.73962238 16.57036386 17.42745613 25.71919300 32.24060085 40.45746733 8 Au 1.93196554 4.80031223 7.11417740 12.70527214 12.90922914 15.32649893 22.11582517 31.46663846 E(LUMO) : 0.38286887 au (symmetry 5) - E(HOMO) : -0.16535870 au (symmetry 7) ------------------------------------------ gap : 0.54822757 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.693 0.361 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -194.184608158813 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.820971795176 @ Final gradient norm: 0.000000347693 Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7070 -0.0202 0.0005 0.0779 0.0274 -0.0000 0.0829 2 F :s 0.0170 0.7874 0.2260 0.0813 -0.0035 -0.0000 0.5676 3 F :s 0.0024 -0.0243 0.0054 -0.7069 -0.8114 -0.0000 -2.1930 4 F :s -0.0037 -0.2419 0.1468 0.1758 -0.2190 -0.0000 -0.1820 5 F :s -0.0049 -0.1932 0.1359 2.7011 0.9261 0.0000 1.8170 6 F :pz -0.0346 -0.6430 0.7889 -0.2279 0.0950 0.0000 -0.2385 7 F :pz 0.0119 0.0291 -0.0253 0.1894 -0.0824 0.0000 -0.1134 8 F :pz 0.0189 0.2661 -0.1583 -0.8210 0.1076 -0.0000 -0.1013 9 F :pz 0.0084 0.1496 -0.1387 0.5533 -2.2532 -0.0000 -2.0848 10 F :dxx -0.0013 -0.0037 0.0054 -0.0287 -0.0142 0.0103 -0.0482 11 F :dyy -0.0013 -0.0037 0.0054 -0.0287 -0.0142 -0.0103 -0.0482 12 F :dzz 0.0026 0.0148 -0.0140 -0.0273 -0.0043 0.0000 0.0183 13 F :dxx -0.0002 -0.0098 0.0085 -0.0538 -0.0361 0.0178 -0.1250 14 F :dyy -0.0002 -0.0098 0.0085 -0.0538 -0.0361 -0.0178 -0.1250 15 F :dzz -0.0086 0.0081 -0.0000 -0.0518 -0.0850 0.0000 -0.1695 16 F :dxx -0.0002 -0.0030 0.0016 -0.4751 -0.3575 0.2759 -0.9551 17 F :dyy -0.0002 -0.0030 0.0016 -0.4751 -0.3575 -0.2759 -0.9551 18 F :dzz -0.0007 0.0028 -0.0213 -0.5966 0.1323 0.0000 0.7705 22 F :fxxz -0.0004 -0.0059 0.0000 0.0959 -0.0394 -0.0032 -0.0385 23 F :fyyz -0.0004 -0.0059 0.0000 0.0959 -0.0394 0.0032 -0.0385 24 F :fzzz -0.0001 -0.0098 0.0039 0.1110 -0.1227 0.0000 -0.2934 25 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 -0.0043 -0.0218 26 F :g500 -0.0003 0.0006 0.0000 -0.0179 -0.0165 -0.0000 -0.0435 27 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 -0.0009 -0.0128 28 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 0.0043 -0.0218 29 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 0.0009 -0.0128 30 F :g500 0.0007 0.0017 -0.0024 -0.0103 0.0063 0.0000 0.0200 Orbital 8 9 10 11 12 13 1 F :s 0.1980 -0.0100 0.1296 0.0000 0.3420 0.0000 2 F :s 1.1307 0.0006 0.2104 0.0000 0.7251 0.0000 3 F :s -1.4839 1.4362 -5.0121 0.0000 -3.7450 -0.0000 4 F :s 3.3787 8.2244 6.4546 0.0000 8.0352 0.0000 5 F :s 2.7627 -0.8361 1.5549 -0.0000 2.3356 0.0000 6 F :pz 0.4244 -0.2282 0.3118 -0.0000 -0.3904 0.0000 7 F :pz 0.1653 -4.2106 -2.0250 -0.0000 0.2518 -0.0000 8 F :pz -0.3693 20.1271 7.2785 0.0000 -1.2219 0.0000 9 F :pz 0.5382 0.9973 -1.4387 0.0000 0.4328 0.0000 10 F :dxx -0.0597 0.0036 -0.0754 0.0402 -0.1414 -0.0512 11 F :dyy -0.0597 0.0036 -0.0754 -0.0402 -0.1414 0.0512 12 F :dzz -0.0795 0.0029 -0.0243 -0.0000 -0.1524 0.0000 13 F :dxx -0.1262 -0.0239 -0.2831 0.0709 -0.3398 -0.0235 14 F :dyy -0.1262 -0.0239 -0.2831 -0.0709 -0.3398 0.0235 15 F :dzz -0.1205 -0.1827 -0.6237 -0.0000 -0.3504 -0.0000 16 F :dxx -0.8670 0.7659 -0.9854 -0.2018 -1.0825 0.1017 17 F :dyy -0.8670 0.7659 -0.9854 0.2018 -1.0825 -0.1017 18 F :dzz -1.8588 -4.4565 -0.4785 -0.0000 -1.7786 -0.0000 19 F :fxxz 0.0076 -0.0432 -0.0490 0.0072 0.0281 0.0334 20 F :fyyz 0.0076 -0.0432 -0.0490 -0.0072 0.0281 -0.0334 21 F :fzzz 0.0150 0.0047 -0.0216 -0.0000 0.0414 0.0000 22 F :fxxz 0.1177 -1.6652 -0.8599 -0.1706 0.2836 -0.3438 23 F :fyyz 0.1177 -1.6652 -0.8599 0.1706 0.2836 0.3438 24 F :fzzz 0.2361 -1.1432 -1.2559 -0.0000 0.5366 -0.0000 25 F :g500 -0.0202 0.0031 -0.0485 0.0245 -0.0475 -0.0358 26 F :g500 -0.0405 0.0063 -0.0970 0.0000 -0.0949 -0.0000 27 F :g500 -0.0466 0.0077 -0.0249 0.0204 -0.1028 -0.0271 28 F :g500 -0.0202 0.0031 -0.0485 -0.0245 -0.0475 0.0358 29 F :g500 -0.0466 0.0077 -0.0249 -0.0204 -0.1028 0.0271 30 F :g500 -0.0357 -0.0461 0.0233 0.0000 -0.0733 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546 2 F :px -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549 3 F :px -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890 4 F :px -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960 5 F :dxz -0.0206 0.0101 0.0259 0.0245 0.0000 0.0629 -0.0049 6 F :dxz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382 7 F :dxz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695 8 F :fxxx -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562 9 F :fxyy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562 10 F :fxzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717 11 F :fxxx 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508 12 F :fxyy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508 13 F :fxzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042 14 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133 15 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133 16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619 Orbital 8 9 10 11 1 F :px 0.1992 -0.0000 -1.7262 1.5514 2 F :px 1.5476 0.0000 1.8276 -1.8942 3 F :px -0.2367 0.0000 3.2237 -1.0279 4 F :px -0.0954 0.0000 0.2197 -0.3348 5 F :dxz 0.1858 0.0000 0.2098 -0.3017 6 F :dxz -0.8092 -0.0000 -0.3342 3.8654 7 F :dxz 1.0501 0.0000 0.7477 -0.6385 8 F :fxxx -0.0191 0.0312 -0.0316 0.0449 9 F :fxyy -0.0191 -0.0935 -0.0316 0.0449 10 F :fxzz 0.0123 -0.0000 -0.0376 -0.2144 11 F :fxxx 0.2685 -0.0351 -0.2590 -0.0915 12 F :fxyy 0.2685 0.1052 -0.2590 -0.0915 13 F :fxzz -1.1728 -0.0000 -1.0470 0.8910 14 F :g500 0.0853 -0.1165 -0.1493 -0.3824 15 F :g500 0.0853 0.3496 -0.1493 -0.3824 16 F :g500 0.2064 0.0000 0.3178 -0.6854 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546 2 F :py -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549 3 F :py -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890 4 F :py -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960 5 F :dyz -0.0206 0.0101 0.0259 0.0245 -0.0000 0.0629 -0.0049 6 F :dyz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382 7 F :dyz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695 8 F :fxxy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562 9 F :fyyy -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562 10 F :fyzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717 11 F :fxxy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508 12 F :fyyy 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508 13 F :fyzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042 14 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133 15 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133 16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619 Orbital 8 9 10 11 1 F :py 0.1992 -0.0000 -1.7262 1.5514 2 F :py 1.5476 0.0000 1.8276 -1.8942 3 F :py -0.2367 0.0000 3.2237 -1.0279 4 F :py -0.0954 0.0000 0.2197 -0.3348 5 F :dyz 0.1858 0.0000 0.2098 -0.3017 6 F :dyz -0.8092 -0.0000 -0.3342 3.8654 7 F :dyz 1.0501 0.0000 0.7477 -0.6385 8 F :fxxy -0.0191 -0.0935 -0.0316 0.0449 9 F :fyyy -0.0191 0.0312 -0.0316 0.0449 10 F :fyzz 0.0123 -0.0000 -0.0376 -0.2144 11 F :fxxy 0.2685 0.1052 -0.2590 -0.0915 12 F :fyyy 0.2685 -0.0351 -0.2590 -0.0915 13 F :fyzz -1.1728 -0.0000 -1.0470 0.8910 14 F :g500 0.0853 0.3496 -0.1493 -0.3824 15 F :g500 0.0853 -0.1165 -0.1493 -0.3824 16 F :g500 0.2064 0.0000 0.3178 -0.6854 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0206 0.0804 0.1025 -0.0000 0.0061 -0.0732 -0.2321 2 F :dxy 0.0356 0.1418 0.0470 0.0000 1.2180 1.8890 3.7754 3 F :dxy 0.5518 -0.4035 -0.2033 -0.0000 0.1501 0.0611 -0.0490 4 F :fxyz -0.0065 0.0144 -0.0667 0.0000 -0.3976 0.6357 -0.2299 5 F :fxyz -0.0064 -0.3411 0.6875 -0.0000 0.1180 -0.4456 0.2451 6 F :g500 -0.0087 0.0490 0.0717 -0.1835 -0.2259 -0.3061 -0.3441 7 F :g500 -0.0087 0.0490 0.0717 0.1835 -0.2259 -0.3061 -0.3441 8 F :g500 -0.0018 0.0408 0.0542 -0.0000 0.0559 0.0104 -0.9067 Orbital 8 1 F :dxy -3.7632 2 F :dxy 15.2716 3 F :dxy -0.4298 6 F :g500 -1.6308 7 F :g500 -1.6308 8 F :g500 -1.6312 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7103 -0.0008 0.0469 -0.0857 -0.0498 -0.0000 0.1428 2 F :s 0.0114 0.6050 0.3548 -0.1380 0.0757 -0.0000 0.7069 3 F :s -0.0020 0.0023 -0.3286 2.4568 -0.9214 -0.0000 -4.0411 4 F :s 0.0209 -0.1370 5.7732 43.9901 -57.0049 -0.0000 -72.8442 5 F :s -0.0061 0.2312 17.6964 -46.8195 -1.4403 0.0000 45.7659 6 F :pz -0.0292 0.4075 0.1201 0.2062 0.0433 0.0000 0.4104 7 F :pz 0.0228 -0.0166 -0.1174 2.4252 -1.6858 -0.0000 -5.2069 8 F :pz -0.0093 0.0395 -4.2957 -30.0898 39.4450 0.0000 56.6933 9 F :pz 0.0073 -0.0815 -4.4719 7.4598 1.6645 -0.0000 -6.1928 10 F :dxx -0.0011 0.0028 -0.0168 0.0223 0.0398 -0.0078 -0.0327 11 F :dyy -0.0011 0.0028 -0.0168 0.0223 0.0398 0.0078 -0.0327 12 F :dzz 0.0007 -0.0018 -0.0194 0.0790 -0.0181 -0.0000 -0.1400 13 F :dxx -0.0006 0.0036 -0.0647 0.2075 0.0455 -0.0737 -0.4309 14 F :dyy -0.0006 0.0036 -0.0647 0.2075 0.0455 0.0737 -0.4309 15 F :dzz -0.0061 0.0054 0.1842 0.2021 -0.7040 0.0000 -0.0446 16 F :dxx 0.0013 0.0015 -0.4667 4.2212 -2.1002 -0.8759 -7.1025 17 F :dyy 0.0013 0.0015 -0.4667 4.2212 -2.1002 0.8759 -7.1025 18 F :dzz 0.0031 -0.0308 0.2683 7.4333 -7.4360 -0.0000 -12.0872 19 F :fxxz -0.0004 0.0004 0.0070 0.0051 -0.0246 0.0053 -0.0061 20 F :fyyz -0.0004 0.0004 0.0070 0.0051 -0.0246 -0.0053 -0.0061 21 F :fzzz -0.0006 -0.0001 -0.0095 0.0467 -0.0119 -0.0000 -0.1096 22 F :fxxz 0.0015 -0.0022 0.1088 1.4308 -1.5318 0.2163 -2.8294 23 F :fyyz 0.0015 -0.0022 0.1088 1.4308 -1.5318 -0.2163 -2.8294 24 F :fzzz 0.0015 -0.0003 0.0535 1.2563 -1.2089 -0.0000 -2.5736 25 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 0.0039 0.0110 26 F :g500 -0.0002 0.0009 -0.0124 -0.0044 0.0448 0.0000 0.0221 27 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 -0.0261 -0.2017 28 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 -0.0039 0.0110 29 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 0.0261 -0.2017 30 F :g500 0.0003 -0.0009 -0.0115 0.0729 -0.0305 -0.0000 -0.1509 Orbital 8 9 10 11 12 1 F :s 0.1941 -0.1264 0.0000 -0.0534 0.3385 2 F :s 1.2396 -0.4857 0.0000 -0.2488 0.5504 3 F :s -1.1115 5.4455 0.0000 9.3650 -8.2859 4 F :s 66.6786 118.5882 0.0000 -37.6125 36.2578 5 F :s 15.4284 -34.6479 -0.0000 5.8906 27.5828 6 F :pz -0.1812 1.0693 0.0000 0.2894 0.4214 7 F :pz 1.4180 11.1916 0.0000 -8.8437 -2.2570 8 F :pz -45.1162-105.8467 -0.0000 29.0748 -8.8355 9 F :pz -3.2569 3.4267 0.0000 -0.7877 -4.2324 10 F :dxx -0.0710 -0.0127 -0.0093 0.0641 -0.1896 11 F :dyy -0.0710 -0.0127 0.0093 0.0641 -0.1896 12 F :dzz -0.0530 0.2732 0.0000 -0.1825 -0.1586 13 F :dxx -0.1999 0.6699 0.0886 -0.3784 -0.9002 14 F :dyy -0.1999 0.6699 -0.0886 -0.3784 -0.9002 15 F :dzz 0.7044 -0.2776 -0.0000 5.2116 0.2342 16 F :dxx 0.6258 9.4567 0.9545 -2.1121 -3.5395 17 F :dyy 0.6258 9.4567 -0.9545 -2.1121 -3.5395 18 F :dzz 6.3844 18.4675 0.0000 -3.6295 -1.2028 19 F :fxxz 0.0299 0.0059 -0.0242 0.1112 0.0300 20 F :fyyz 0.0299 0.0059 0.0242 0.1112 0.0300 21 F :fzzz -0.0011 0.2264 0.0000 -0.2962 -0.0896 22 F :fxxz 1.5383 5.7121 -0.8513 -0.6856 -0.6848 23 F :fyyz 1.5383 5.7121 0.8513 -0.6856 -0.6848 24 F :fzzz 1.1956 5.3158 0.0000 -2.2814 -0.7642 25 F :g500 -0.0398 -0.0483 -0.0051 0.0745 -0.0688 26 F :g500 -0.0796 -0.0967 -0.0000 0.1491 -0.1377 27 F :g500 -0.0340 0.3803 0.0919 -0.3950 -0.2159 28 F :g500 -0.0398 -0.0483 0.0051 0.0745 -0.0688 29 F :g500 -0.0340 0.3803 -0.0919 -0.3950 -0.2159 30 F :g500 0.0023 0.2941 0.0000 -0.2648 -0.1113 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663 2 F :px 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201 3 F :px 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188 4 F :px 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705 5 F :dxz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069 6 F :dxz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896 7 F :dxz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494 8 F :fxxx 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701 9 F :fxyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701 10 F :fxzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061 11 F :fxxx 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761 12 F :fxyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761 13 F :fxzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479 14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060 15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060 16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613 Orbital 8 9 10 11 1 F :px 0.9693 -0.7727 0.0000 -3.8833 2 F :px 3.1674 -2.0172 0.0000 1.3016 3 F :px -0.2095 -3.9512 -0.0000 9.8060 4 F :px 0.8910 -0.1797 0.0000 0.9592 5 F :dxz -0.3323 -0.4038 0.0000 0.0585 6 F :dxz -1.8086 5.7712 0.0000 -1.8854 7 F :dxz -2.5041 1.7415 0.0000 -1.6079 8 F :fxxx 0.0409 0.0043 0.0711 0.0593 9 F :fxyy 0.0409 0.0043 -0.2133 0.0593 10 F :fxzz 0.1273 -0.5069 -0.0000 -0.2386 11 F :fxxx 0.6657 0.1520 -0.1552 -0.7719 12 F :fxyy 0.6657 0.1520 0.4655 -0.7719 13 F :fxzz 1.9298 -0.8354 0.0000 -0.2640 14 F :g500 -0.1835 -0.6310 0.2002 0.1992 15 F :g500 -0.1835 -0.6310 -0.6005 0.1992 16 F :g500 -0.2591 0.0738 -0.0000 0.1521 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663 2 F :py 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201 3 F :py 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188 4 F :py 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705 5 F :dyz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069 6 F :dyz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896 7 F :dyz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494 8 F :fxxy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701 9 F :fyyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701 10 F :fyzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061 11 F :fxxy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761 12 F :fyyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761 13 F :fyzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479 14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060 15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060 16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613 Orbital 8 9 10 11 1 F :py 0.9693 -0.7727 0.0000 -3.8833 2 F :py 3.1674 -2.0172 0.0000 1.3016 3 F :py -0.2095 -3.9512 -0.0000 9.8060 4 F :py 0.8910 -0.1797 -0.0000 0.9592 5 F :dyz -0.3323 -0.4038 0.0000 0.0585 6 F :dyz -1.8086 5.7712 0.0000 -1.8854 7 F :dyz -2.5041 1.7415 0.0000 -1.6079 8 F :fxxy 0.0409 0.0043 -0.2133 0.0593 9 F :fyyy 0.0409 0.0043 0.0711 0.0593 10 F :fyzz 0.1273 -0.5069 -0.0000 -0.2386 11 F :fxxy 0.6657 0.1520 0.4655 -0.7719 12 F :fyyy 0.6657 0.1520 -0.1552 -0.7719 13 F :fyzz 1.9298 -0.8354 0.0000 -0.2640 14 F :g500 -0.1835 -0.6310 -0.6005 0.1992 15 F :g500 -0.1835 -0.6310 0.2002 0.1992 16 F :g500 -0.2591 0.0738 -0.0000 0.1521 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy -0.0155 0.0185 0.2742 -0.0000 -0.0186 -0.3265 -0.0802 2 F :dxy -0.1475 -0.1772 0.2217 -0.0000 -2.1606 3.9320 -1.5481 3 F :dxy -1.7517 -1.9090 1.0245 -0.0000 -1.1330 -0.4699 -0.5459 4 F :fxyz 0.0106 0.0484 -0.0406 0.0000 0.1110 0.0208 1.5797 5 F :fxyz 0.4325 1.7025 -1.8856 0.0000 1.7449 0.9767 1.1883 6 F :g500 0.0078 0.0102 0.1671 -0.2338 0.1677 -0.5695 0.0537 7 F :g500 0.0078 0.0102 0.1671 0.2338 0.1677 -0.5695 0.0537 8 F :g500 -0.0523 -0.1839 0.3009 -0.0000 -0.7317 -0.8244 -0.8587 Orbital 8 1 F :dxy -3.8074 2 F :dxy 15.5227 3 F :dxy -0.3937 4 F :fxyz -0.1061 5 F :fxyz -0.2065 6 F :g500 -1.6337 7 F :g500 -1.6337 8 F :g500 -1.5354 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.7061 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.6151 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -194.7230840843178612 Iter. 1: Coupled cluster CC2 energy : -194.7230457384223996 Iter. 2: Coupled cluster CC2 energy : -194.7247452222457582 Iter. 3: Coupled cluster CC2 energy : -194.7249760204891231 Iter. 4: Coupled cluster CC2 energy : -194.7249287070073365 Iter. 5: Coupled cluster CC2 energy : -194.7249246993445126 Iter. 6: Coupled cluster CC2 energy : -194.7249253175071146 Iter. 7: Coupled cluster CC2 energy : -194.7249253302772161 Iter. 8: Coupled cluster CC2 energy : -194.7249252927782095 Iter. 9: Coupled cluster CC2 energy : -194.7249252936392736 CC2 energy converged to within 0.10D-07 is -194.724925293639 Final 2-norm of the CC vector function: 2.04712351D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total MP2 energy: -194.7230840843 Total CC2 energy: -194.7249252936 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5548385975 15.0979262520 2 0.6802002455 18.5091902212 3 1.0951762133 29.8012607172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.170086696105244 @@ 1 2 -194.044725048094932 @@ 1 3 -193.629749080357470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8992 % Double Excitation Contribution : 2.1008 % ||T1||/||T2|| : 6.8265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.698389 | | 7 7 | 1 1 | 128 | | -0.698388 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058223 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1869 % Double Excitation Contribution : 3.8131 % ||T1||/||T2|| : 5.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685083 | | 7 7 | 1 1 | 128 | | 0.685083 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066161 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.109653 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066160 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.042105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9642 % Double Excitation Contribution : 97.0358 % ||T1||/||T2|| : 0.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.165065 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.695849 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.695869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.034433 Printed all double excitations greater than 0.197014 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5104637697 13.8904257619 2 0.5332458078 14.5103565546 3 1.1562661108 31.4636013913 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.214461523964331 @@ 1 2 -194.191679485831855 @@ 1 3 -193.568659182790782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3919 % Double Excitation Contribution (+/-): 0.3423 % / 0.2658 % ||T1||/||T2|| : 12.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.700213 | | 7 7 | 1 1 | 128 | | 0.700213 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.041210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.1787 % / 0.5450 % ||T1||/||T2|| : 11.7121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.702422 | | 7 7 | 1 1 | 128 | | -0.702422 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047265 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.017026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2865 % Double Excitation Contribution (+/-): 0.5419 % / 1.1716 % ||T1||/||T2|| : 7.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.511588 | | 5 5 | 1 1 | 85 | | -0.831892 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 113 85 | (+) 6413 | -0.029225 | | 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | -0.045739 | | 7 5 7 5 | 1 1 1 1 | 128 85 | (+) 8213 | -0.029225 | | 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | -0.045739 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.029879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026180 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196948902 5.9782020657 2 0.8653464463 23.5472746256 3 1.1926133319 32.4526595874 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.505230403457688 @@ 2 2 -193.859578847317749 @@ 2 3 -193.532311961769096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8376 % Double Excitation Contribution : 4.1624 % ||T1||/||T2|| : 4.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.976429 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098636 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3312 % Double Excitation Contribution : 4.6688 % ||T1||/||T2|| : 4.5187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | -0.973547 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.108685 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.086002 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077021 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0570 % Double Excitation Contribution : 97.9430 % ||T1||/||T2|| : 0.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.139990 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.436434 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.229676 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.839648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.028684 Printed all double excitations greater than 0.197932 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067043896 5.6247125620 2 0.8431890351 22.9443407955 3 1.1920622537 32.4376639872 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.518220904086292 @@ 2 2 -193.881736258549097 @@ 2 3 -193.532863039953725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7214 % Double Excitation Contribution (+/-): 0.3908 % / 0.8877 % ||T1||/||T2|| : 8.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988713 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041608 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049172 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.3846 % / 0.8993 % ||T1||/||T2|| : 8.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.987003 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.042777 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.034358 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.042650 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.023348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5025 % Double Excitation Contribution (+/-): 0.5155 % / 83.9821 % ||T1||/||T2|| : 0.4283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.388507 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.625408 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.664579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.078746 Printed all double excitations greater than 0.183845 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2196946693 5.9781960562 2 0.8653467625 23.5472832285 3 1.1926133294 32.4526595202 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.505230624304431 @@ 3 2 -193.859578531164885 @@ 3 3 -193.532311964241018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8376 % Double Excitation Contribution : 4.1624 % ||T1||/||T2|| : 4.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.976429 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098636 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3314 % Double Excitation Contribution : 4.6686 % ||T1||/||T2|| : 4.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | -0.973548 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.108683 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.086000 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044628 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0569 % Double Excitation Contribution : 97.9431 % ||T1||/||T2|| : 0.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.139989 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.229664 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.436416 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.839659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.028684 Printed all double excitations greater than 0.197932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067045018 5.6247156164 2 0.8431870310 22.9442862609 3 1.1920621411 32.4376609243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.518220791840747 @@ 3 2 -193.881738262658530 @@ 3 3 -193.532863152513613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7214 % Double Excitation Contribution (+/-): 0.3908 % / 0.8877 % ||T1||/||T2|| : 8.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988713 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049171 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050245 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7160 % Double Excitation Contribution (+/-): 0.3846 % / 0.8994 % ||T1||/||T2|| : 8.7682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.987002 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.042776 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.023357 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.042652 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.034356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4980 % Double Excitation Contribution (+/-): 0.5174 % / 83.9846 % ||T1||/||T2|| : 0.4283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.388455 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.623897 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.666133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.078735 Printed all double excitations greater than 0.183850 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5516203585 15.0103535140 2 0.5548387316 15.0979299010 3 1.0968388725 29.8465039748 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.173304935110963 @@ 4 2 -194.170086562008180 @@ 4 3 -193.628086421185458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4744 % Double Excitation Contribution : 2.5256 % ||T1||/||T2|| : 6.2125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.696558 | | 7 6 | 1 1 | 55 | | 0.696558 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.052723 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.052723 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052723 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.052723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9659 % Double Excitation Contribution : 3.0341 % ||T1||/||T2|| : 5.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.695051 | | 7 6 | 1 1 | 55 | | 0.695051 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060957 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054932 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060957 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0818 % Double Excitation Contribution : 99.9182 % ||T1||/||T2|| : 0.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.019378 | | 7 6 | 1 1 | 55 | | -0.019378 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005721 Printed all double excitations greater than 0.199918 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5332458078 14.5103565546 2 0.5505123384 14.9802027528 3 1.0968368771 29.8464496787 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.191679485830804 @@ 4 2 -194.174412955230281 @@ 4 3 -193.628088416527845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.1787 % / 0.5450 % ||T1||/||T2|| : 11.7121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.702422 | | 7 6 | 1 1 | 55 | | 0.702422 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025137 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022128 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.025137 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1186 % Double Excitation Contribution (+/-): 0.1873 % / 0.6941 % ||T1||/||T2|| : 10.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.702451 | | 7 6 | 1 1 | 55 | | 0.702451 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029613 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.023527 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029613 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3261 % Double Excitation Contribution (+/-): 0.0008 % / 99.6731 % ||T1||/||T2|| : 0.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.038600 | | 7 6 | 1 1 | 55 | | -0.038600 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.998273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011421 Printed all double excitations greater than 0.199674 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079121338 5.6575769539 2 0.2317417758 6.3060144983 3 1.1540407334 31.4030457893 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.517013159869578 @@ 5 2 -194.493183517857432 @@ 5 3 -193.570884560282735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8277 % Double Excitation Contribution : 3.1723 % ||T1||/||T2|| : 5.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.694458 | | 3 7 | 1 1 | 129 | | 0.694459 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047327 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.078696 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047328 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3406 % Double Excitation Contribution : 3.6594 % ||T1||/||T2|| : 5.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692754 | | 3 7 | 1 1 | 129 | | 0.692753 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064415 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.080631 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064416 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3761 % Double Excitation Contribution : 95.6239 % ||T1||/||T2|| : 0.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.156778 | | 5 1 | 1 2 | 29 | | -0.129029 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.690604 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.690624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.041838 Printed all double excitations greater than 0.195575 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787598608 4.8643032534 2 0.1980767117 5.3899415043 3 1.1529647703 31.3737673463 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.546165432843907 @@ 5 2 -194.526848581970086 @@ 5 3 -193.571960523298372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.3039 % / 0.5622 % ||T1||/||T2|| : 10.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700701 | | 3 7 | 1 1 | 129 | | 0.700699 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.026902 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023216 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027238 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023216 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027238 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.026903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0486 % Double Excitation Contribution (+/-): 0.2652 % / 0.6862 % ||T1||/||T2|| : 10.2035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.701818 | | 3 7 | 1 1 | 129 | | 0.701822 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021745 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031404 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027754 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031404 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027754 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1695 % Double Excitation Contribution (+/-): 0.2955 % / 26.5350 % ||T1||/||T2|| : 1.6514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.764669 | | 5 1 | 1 2 | 29 | | 0.359031 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.358770 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.358772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.171078 Printed all double excitations greater than 0.103596 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230341997 6.0690692996 2 0.3648499133 9.9280711708 3 0.8923717868 24.2826715487 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.501891093953674 @@ 6 2 -194.360075380301055 @@ 6 3 -193.832553506842004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution : 3.2423 % ||T1||/||T2|| : 5.4628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.967290 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093635 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.075210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4159 % Double Excitation Contribution : 3.5841 % ||T1||/||T2|| : 5.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.964985 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.099088 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.084555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0989 % Double Excitation Contribution : 1.9011 % ||T1||/||T2|| : 7.1833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.699925 | | 4 7 | 1 1 | 109 | | 0.699911 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | 0.007640 | | 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.012696 | | 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.005919 | | 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | 0.009953 | | 1 4 5 3 | 5 2 1 1 | 91 59 | 8385 | 0.005919 | | 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.009953 | | 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.007640 | | 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | 0.012696 | | 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | -0.008572 | | 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | 0.008456 | | 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | -0.005861 | | 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.005861 | | 7 6 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 | | 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.008824 | | 1 6 5 5 | 27 7 1 1 | 113 72 | 10266 | -0.008824 | | 2 6 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007252 | | 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.008572 | | 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.008456 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.018821 | | 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.013169 | | 5 5 1 6 | 8 13 2 1 | 36 93 | 13192 | -0.017967 | | 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.014684 | | 5 5 1 6 | 7 15 1 1 | 7 95 | 13449 | 0.009883 | | 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | -0.005571 | | 5 5 1 6 | 6 27 1 1 | 6 107 | 15164 | -0.009883 | | 5 5 1 6 | 4 28 1 1 | 4 108 | 15305 | 0.006363 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.018844 | | 6 5 2 6 | 2 25 1 1 | 58 105 | 14930 | 0.013169 | | 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.014685 | | 6 5 2 6 | 15 27 1 1 | 71 107 | 15229 | -0.007044 | | 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | -0.015935 | | 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.017965 | | 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.006519 | | 1 5 5 6 | 12 15 1 1 | 98 95 | 13540 | 0.006212 | | 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | -0.006519 | | 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | -0.007044 | | 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.005570 | | 2 5 6 6 | 10 15 1 1 | 123 95 | 13565 | 0.006212 | | 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.015935 | | 2 5 6 6 | 9 27 1 1 | 122 107 | 15280 | 0.006363 | | 3 5 7 6 | 8 16 1 1 | 136 96 | 13721 | -0.007098 | | 5 8 1 7 | 14 1 2 1 | 42 109 | 15486 | 0.007098 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.007900 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.007895 | | 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.008890 | | 6 5 1 5 | 10 19 1 1 | 10 103 | 28430 | 0.006826 | | 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | -0.007672 | | 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.007947 | | 6 5 1 5 | 10 19 2 1 | 25 103 | 28445 | 0.006701 | | 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | -0.007355 | | 5 5 2 5 | 9 19 1 1 | 39 103 | 28459 | -0.008001 | | 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | -0.008304 | | 5 5 2 5 | 13 19 1 1 | 43 103 | 28463 | -0.007426 | | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026990 | | 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | 0.009817 | | 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.012283 | | 2 5 5 5 | 15 25 1 1 | 81 109 | 29197 | 0.008673 | | 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.014057 | | 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.009527 | | 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | -0.008740 | | 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022170 | | 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | 0.007008 | | 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.008589 | | 1 5 6 5 | 15 25 1 1 | 96 109 | 29212 | 0.007334 | | 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | 0.022167 | | 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.007008 | | 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | -0.008589 | | 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | -0.014057 | | 5 7 2 7 | 24 6 1 1 | 54 133 | 31954 | -0.009527 | | 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.008741 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.026988 | | 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.009817 | | 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | -0.012283 | | 5 7 2 7 | 17 8 1 1 | 47 135 | 32179 | -0.007334 | | 8 7 3 7 | 4 8 1 1 | 62 135 | 32194 | -0.008674 | | 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | -0.007946 | | 2 7 5 7 | 14 6 1 1 | 80 133 | 31980 | -0.006701 | | 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.007355 | | 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | -0.008890 | | 1 7 6 7 | 14 6 1 1 | 95 133 | 31995 | -0.006826 | | 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.007672 | | 4 7 7 7 | 1 6 1 1 | 109 133 | 32009 | 0.008001 | | 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.008305 | | 4 7 7 7 | 5 6 1 1 | 113 133 | 32013 | 0.007426 | | 7 7 1 6 | 6 12 1 1 | 6 66 | 40606 | 0.007901 | | 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | 0.009527 | | 1 7 7 6 | 18 11 1 1 | 107 65 | 40591 | 0.007896 | | 1 7 7 6 | 24 12 1 1 | 113 66 | 40713 | -0.009527 | | 8 1 1 3 | 1 27 1 1 | 1 65 | 48181 | -0.008824 | | 7 1 2 3 | 10 27 1 1 | 26 65 | 48206 | 0.007252 | | 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.008456 | | 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | 0.008456 | | 3 1 6 3 | 10 26 1 1 | 64 64 | 48160 | 0.005584 | | 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | 0.008824 | | 8 7 1 5 | 4 13 1 1 | 4 78 | 49276 | -0.006626 | | 8 7 1 5 | 7 15 1 1 | 7 80 | 49447 | 0.007044 | | 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007045 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.018843 | | 4 7 5 5 | 8 11 1 1 | 54 76 | 49158 | 0.013173 | | 3 7 6 5 | 2 11 1 1 | 56 76 | 49160 | -0.008959 | | 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | -0.005909 | | 3 7 6 5 | 3 15 1 1 | 57 80 | 49497 | -0.006363 | | 3 7 6 5 | 14 15 1 1 | 68 80 | 49508 | 0.006363 | | 7 5 2 7 | 5 9 1 1 | 21 97 | 50889 | 0.008960 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.018865 | | 7 5 2 7 | 14 9 1 1 | 30 97 | 50898 | 0.013172 | | 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.005909 | | 6 5 3 7 | 2 13 1 1 | 33 101 | 51237 | 0.006212 | | 6 5 3 7 | 13 13 1 1 | 44 101 | 51248 | -0.006212 | | 4 5 5 7 | 7 10 1 1 | 53 98 | 51005 | 0.006626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.005515 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047665351 5.5719808596 2 0.3609875605 9.8229712042 3 0.8719483936 23.7269227484 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.520158758552327 @@ 6 2 -194.363937733125312 @@ 6 3 -193.852976900079852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0559 % Double Excitation Contribution (+/-): 0.2840 % / 0.6601 % ||T1||/||T2|| : 10.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.979989 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.039159 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030998 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8104 % Double Excitation Contribution (+/-): 0.3651 % / 0.8244 % ||T1||/||T2|| : 9.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.978579 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046406 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.038073 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4357 % Double Excitation Contribution (+/-): 0.1702 % / 0.3941 % ||T1||/||T2|| : 13.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.702241 | | 4 7 | 1 1 | 109 | | 0.702241 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.003814 | | 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | 0.006319 | | 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.004932 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | 0.004253 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | 0.004958 | | 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.003802 | | 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.006345 | | 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | -0.003937 | | 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004112 | | 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.003396 | | 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004340 | | 2 6 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003586 | | 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.003937 | | 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004248 | | 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.003950 | | 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004290 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.004373 | | 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.004241 | | 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.004875 | | 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003529 | | 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.003483 | | 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | 0.004892 | | 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.005524 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.008238 | | 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.006706 | | 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003519 | | 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.004099 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.003437 | | 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003233 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.005851 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003239 | | 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.005508 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.005077 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (-) 13565 | 0.003142 | | 2 5 6 6 | 9 27 1 1 | 122 107 | (-) 15280 | -0.003176 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.005125 | | 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.004615 | | 6 5 1 5 | 10 19 1 1 | 10 103 | (-) 28430 | 0.003401 | | 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.003874 | | 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.003943 | | 6 5 1 5 | 10 19 2 1 | 25 103 | (-) 28445 | 0.003324 | | 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.003648 | | 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.003869 | | 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.003978 | | 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003612 | | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | -0.014880 | | 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.003930 | | 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003407 | | 2 5 5 5 | 15 25 1 1 | 81 109 | (-) 29197 | 0.003340 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.004601 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.006910 | | 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004380 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | 0.009181 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | -0.010973 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003170 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.003485 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.003912 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004264 | | 1 5 6 5 | 15 25 1 1 | 96 109 | (+) 29212 | -0.003566 | | 1 5 6 5 | 15 25 1 1 | 96 109 | (-) 29212 | 0.003666 | | 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.010921 | | 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.003483 | | 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | 0.004288 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | -0.004601 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | 0.006910 | | 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004752 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.004380 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.014932 | | 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.003931 | | 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | 0.003384 | | 5 7 2 7 | 17 8 1 1 | 47 135 | (-) 32179 | 0.003682 | | 8 7 3 7 | 4 8 1 1 | 62 135 | (-) 32194 | 0.003324 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | 0.004196 | | 2 7 5 7 | 14 6 1 1 | 80 133 | (-) 31980 | 0.003393 | | 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.003683 | | 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | 0.004363 | | 1 7 6 7 | 14 6 1 1 | 95 133 | (-) 31995 | 0.003332 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.004095 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.003839 | | 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.003869 | | 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.003978 | | 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | -0.003612 | | 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.009181 | | 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003170 | | 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | 0.003912 | | 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.005856 | | 1 7 7 6 | 25 6 1 1 | 114 60 | (+) 40018 | 0.003566 | | 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003907 | | 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004752 | | 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004253 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005165 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004340 | | 7 1 2 3 | 10 27 1 1 | 26 65 | (-) 48206 | -0.003586 | | 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.003950 | | 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004248 | | 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | -0.004112 | | 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | -0.004290 | | 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | 0.003396 | | 8 7 1 5 | 4 13 1 1 | 4 78 | (-) 49276 | -0.003169 | | 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | 0.003529 | | 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | -0.004241 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.010713 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.009422 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006505 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006842 | | 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | -0.004636 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | -0.005077 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (-) 49508 | 0.003142 | | 7 5 2 7 | 5 9 1 1 | 21 97 | (-) 50889 | -0.003654 | | 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005556 | | 6 5 3 7 | 2 13 1 1 | 33 101 | (-) 51237 | -0.003176 | | 4 5 5 7 | 7 10 1 1 | 53 98 | (-) 51005 | -0.003121 | | 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | 0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003005 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230342111 6.0690696113 2 0.3648498871 9.9280704578 3 0.8923715459 24.2826649936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.501891082500322 @@ 7 2 -194.360075406503142 @@ 7 3 -193.832553747736426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution : 3.2423 % ||T1||/||T2|| : 5.4628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.967290 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093635 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.075210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4159 % Double Excitation Contribution : 3.5841 % ||T1||/||T2|| : 5.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.964985 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.084554 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.099088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0989 % Double Excitation Contribution : 1.9011 % ||T1||/||T2|| : 7.1833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.699917 | | 4 6 | 1 1 | 82 | | -0.699919 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | 0.007640 | | 7 1 3 3 | 4 9 1 1 | 75 47 | 6653 | 0.005919 | | 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.012696 | | 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | -0.009953 | | 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | 0.005919 | | 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.007640 | | 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.009953 | | 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | -0.012696 | | 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | 0.008572 | | 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | -0.008456 | | 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | -0.005861 | | 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.005861 | | 7 7 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 | | 7 7 3 5 | 15 7 1 1 | 86 72 | 10239 | -0.008824 | | 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | 0.008824 | | 2 7 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007253 | | 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.008572 | | 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.008456 | | 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | -0.017966 | | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.018845 | | 5 5 1 7 | 14 5 2 1 | 42 93 | 13198 | -0.013167 | | 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | -0.014685 | | 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007044 | | 5 5 1 7 | 27 7 2 1 | 55 95 | 13497 | -0.007044 | | 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | 0.005571 | | 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | -0.014685 | | 5 5 1 7 | 3 19 1 1 | 3 107 | 15161 | -0.009883 | | 5 5 1 7 | 25 21 1 1 | 25 109 | 15469 | -0.007098 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.018844 | | 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.013174 | | 6 5 2 7 | 12 17 1 1 | 68 105 | 14940 | -0.017966 | | 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | -0.015935 | | 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.006519 | | 1 5 5 7 | 9 7 1 1 | 95 95 | 13537 | -0.006363 | | 1 5 5 7 | 20 7 1 1 | 106 95 | 13548 | 0.006363 | | 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | -0.006519 | | 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.015935 | | 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.005571 | | 2 5 6 7 | 6 19 1 1 | 119 107 | 15277 | -0.006212 | | 3 5 7 7 | 5 6 1 1 | 133 94 | 13432 | -0.009883 | | 3 5 7 7 | 6 8 1 1 | 134 96 | 13719 | -0.007098 | | 3 5 7 7 | 2 19 1 1 | 130 107 | 15288 | 0.006212 | | 6 7 1 6 | 15 6 1 1 | 15 60 | 23447 | -0.007896 | | 6 7 1 6 | 15 6 2 1 | 30 60 | 23462 | -0.007897 | | 6 7 1 6 | 6 7 2 1 | 21 61 | 23569 | -0.009527 | | 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.009527 | | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.026988 | | 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | 0.009817 | | 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012283 | | 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.022169 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.007897 | | 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | 0.007008 | | 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.008589 | | 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.014057 | | 5 5 3 5 | 10 16 1 1 | 48 100 | 37864 | -0.009527 | | 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | -0.008741 | | 5 5 3 5 | 3 18 1 1 | 41 102 | 38089 | 0.008673 | | 5 5 3 5 | 18 18 1 1 | 56 102 | 38104 | 0.007334 | | 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.008890 | | 3 5 5 5 | 8 16 1 1 | 74 100 | 37890 | 0.006826 | | 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | -0.007672 | | 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | 0.014057 | | 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | 0.009527 | | 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.008741 | | 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.007947 | | 4 5 6 5 | 8 16 1 1 | 89 100 | 37905 | 0.006701 | | 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | -0.007356 | | 1 5 7 5 | 14 16 1 1 | 103 100 | 37919 | -0.008001 | | 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | -0.008305 | | 1 5 7 5 | 18 16 1 1 | 107 100 | 37923 | -0.007426 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.007899 | | 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | 0.007947 | | 1 5 7 5 | 13 28 1 1 | 102 112 | 39310 | 0.006701 | | 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.007356 | | 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | 0.008890 | | 7 6 1 6 | 1 1 1 1 | 1 113 | 39325 | 0.006826 | | 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.007672 | | 7 6 1 6 | 15 1 1 1 | 15 113 | 39339 | -0.008001 | | 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.008305 | | 7 6 1 6 | 4 1 2 1 | 19 113 | 39343 | -0.007426 | | 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | -0.022168 | | 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.007008 | | 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | 0.008589 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.026987 | | 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.009817 | | 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | 0.012283 | | 5 6 3 6 | 19 7 1 1 | 57 119 | 40077 | 0.007334 | | 3 6 5 6 | 6 7 1 1 | 72 119 | 40092 | 0.008674 | | 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.008824 | | 7 4 2 3 | 10 8 1 1 | 26 65 | 48206 | -0.007253 | | 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.008456 | | 3 4 6 3 | 10 7 1 1 | 64 64 | 48160 | -0.005584 | | 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | 0.008456 | | 2 4 7 3 | 8 7 1 1 | 77 64 | 48173 | -0.008824 | | 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | -0.005909 | | 7 6 2 5 | 5 13 1 1 | 21 78 | 49293 | -0.006626 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.018836 | | 6 6 3 5 | 15 11 1 1 | 46 76 | 49150 | -0.013169 | | 3 6 6 5 | 6 15 1 1 | 60 80 | 49500 | -0.006212 | | 2 6 7 5 | 4 11 1 1 | 73 76 | 49177 | -0.008960 | | 8 5 1 6 | 1 1 1 1 | 1 81 | 49525 | -0.006212 | | 8 5 1 6 | 2 21 2 1 | 10 101 | 51214 | -0.007044 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.018846 | | 7 5 2 6 | 6 17 1 1 | 22 97 | 50890 | -0.013167 | | 7 5 2 6 | 8 17 1 1 | 24 97 | 50892 | -0.008960 | | 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.005910 | | 6 5 3 6 | 5 21 1 1 | 36 101 | 51240 | 0.006363 | | 3 5 6 6 | 2 18 1 1 | 56 98 | 51008 | -0.006626 | | 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | -0.007044 | | 3 5 6 6 | 7 21 1 1 | 61 101 | 51265 | 0.006363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.005515 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** 3 8.75484963D-01 2.22859338D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.20476588 2 0.36098974 3 0.87548496 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00222859 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047666019 5.5719826782 2 0.3609877824 9.8229772408 3 0.8719511313 23.7269972461 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.520158691720241 @@ 7 2 -194.363937511282757 @@ 7 3 -193.852974162338199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0558 % Double Excitation Contribution (+/-): 0.2840 % / 0.6601 % ||T1||/||T2|| : 10.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.979989 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031001 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.039164 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8104 % Double Excitation Contribution (+/-): 0.3651 % / 0.8244 % ||T1||/||T2|| : 9.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.978579 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.038072 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042625 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4359 % Double Excitation Contribution (+/-): 0.1703 % / 0.3939 % ||T1||/||T2|| : 13.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.702606 | | 4 6 | 1 1 | 82 | | -0.701876 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | 0.003800 | | 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006341 | | 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.004960 | | 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.003816 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004251 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.004929 | | 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006322 | | 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.003939 | | 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004250 | | 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.003952 | | 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004292 | | 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004341 | | 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.003398 | | 2 7 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003587 | | 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.003934 | | 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | 0.004114 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.010734 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.008175 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | -0.006509 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | 0.006704 | | 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003518 | | 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.004874 | | 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | 0.005510 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.004412 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.005853 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003242 | | 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003531 | | 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.003481 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.005077 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (-) 13548 | -0.003174 | | 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | -0.003229 | | 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.004102 | | 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.005521 | | 2 5 6 7 | 6 19 1 1 | 119 107 | (-) 15277 | -0.003143 | | 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | 0.004245 | | 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | 0.004893 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.003439 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003904 | | 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004751 | | 5 7 2 6 | 8 11 1 1 | 38 65 | (+) 24050 | 0.003567 | | 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009184 | | 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.003171 | | 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003913 | | 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | 0.005854 | | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014923 | | 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | -0.003929 | | 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003382 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009174 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.010916 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | 0.003168 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | -0.003481 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003910 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004285 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.004599 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.006906 | | 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004752 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | 0.004377 | | 5 5 3 5 | 3 18 1 1 | 41 102 | (-) 38089 | -0.003322 | | 5 5 3 5 | 18 18 1 1 | 56 102 | (+) 38104 | 0.003564 | | 5 5 3 5 | 18 18 1 1 | 56 102 | (-) 38104 | -0.003679 | | 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.004360 | | 3 5 5 5 | 8 16 1 1 | 74 100 | (-) 37890 | -0.003330 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | 0.004092 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | 0.003836 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.004603 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.006912 | | 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004382 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.004193 | | 4 5 6 5 | 8 16 1 1 | 89 100 | (-) 37905 | -0.003391 | | 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | 0.003680 | | 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.003866 | | 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | 0.003975 | | 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003610 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.005124 | | 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.003945 | | 1 5 7 5 | 13 28 1 1 | 102 112 | (-) 39310 | 0.003326 | | 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.003650 | | 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.004616 | | 7 6 1 6 | 1 1 1 1 | 1 113 | (-) 39325 | 0.003402 | | 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.003875 | | 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.003870 | | 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.003979 | | 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003614 | | 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.010977 | | 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.003486 | | 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004267 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014887 | | 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.003931 | | 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003409 | | 5 6 3 6 | 19 7 1 1 | 57 119 | (-) 40077 | 0.003668 | | 3 6 5 6 | 6 7 1 1 | 72 119 | (-) 40092 | 0.003341 | | 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004255 | | 7 4 2 3 | 10 8 1 1 | 26 65 | (-) 48206 | 0.003583 | | 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | 0.004246 | | 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004110 | | 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004287 | | 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.003948 | | 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.003394 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005165 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004338 | | 7 6 2 5 | 5 13 1 1 | 21 78 | (-) 49293 | 0.003119 | | 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | 0.005545 | | 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003517 | | 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.004238 | | 2 6 7 5 | 4 11 1 1 | 73 76 | (-) 49177 | 0.003652 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.005077 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (-) 49525 | 0.003174 | | 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003531 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.009385 | | 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | -0.006848 | | 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | -0.004638 | | 6 5 3 6 | 5 21 1 1 | 36 101 | (-) 51240 | 0.003143 | | 3 5 6 6 | 2 18 1 1 | 56 98 | (-) 51008 | -0.003171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003004 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079121225 5.6575766481 2 0.2134398769 5.8079944966 3 1.1569175093 31.4813268451 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.517013171108431 @@ 8 2 -194.511485416719381 @@ 8 3 -193.568007784326653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8277 % Double Excitation Contribution : 3.1723 % ||T1||/||T2|| : 5.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694460 | | 3 6 | 1 1 | 55 | | 0.694457 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064917 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061106 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.064918 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.061106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0095 % Double Excitation Contribution : 2.9905 % ||T1||/||T2|| : 5.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.695067 | | 3 6 | 1 1 | 55 | | -0.695035 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065198 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057518 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065200 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0860 % Double Excitation Contribution : 99.9140 % ||T1||/||T2|| : 0.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 3 1 | 72 | | 0.017156 | | 3 6 | 1 1 | 55 | | -0.017096 | | 3 6 | 2 1 | 56 | | -0.013023 | | 3 6 | 3 1 | 57 | | 0.009531 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.999544 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005865 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1980764617 5.3899347028 2 0.2145995086 5.8395496797 3 1.1567427446 31.4765712545 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.526848831920347 @@ 8 2 -194.510325785041289 @@ 8 3 -193.568182549070542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0486 % Double Excitation Contribution (+/-): 0.2652 % / 0.6861 % ||T1||/||T2|| : 10.2035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701820 | | 3 6 | 1 1 | 55 | | 0.701820 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021744 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030540 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021744 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028615 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030540 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.2849 % / 0.7618 % ||T1||/||T2|| : 9.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.702033 | | 3 6 | 1 1 | 55 | | 0.702033 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022227 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031025 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022227 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031030 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.031025 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1964 % Double Excitation Contribution (+/-): 54.0154 % / 45.7882 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.011753 | | 2 7 | 3 1 | 72 | | 0.028181 | | 3 6 | 1 1 | 55 | | 0.011753 | | 3 6 | 3 1 | 57 | | -0.028181 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.734946 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.478470 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.478470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008864 Printed all double excitations greater than 0.199803 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -194.7249252936392736 Iter. 1: Coupled cluster CCSD energy : -194.7132238151197612 Iter. 2: Coupled cluster CCSD energy : -194.7181734388932739 Iter. 3: Coupled cluster CCSD energy : -194.7191716003255522 Iter. 4: Coupled cluster CCSD energy : -194.7190884775247923 Iter. 5: Coupled cluster CCSD energy : -194.7190823350401843 Iter. 6: Coupled cluster CCSD energy : -194.7190822078711676 Iter. 7: Coupled cluster CCSD energy : -194.7190817515278809 Iter. 8: Coupled cluster CCSD energy : -194.7190816419806652 Iter. 9: Coupled cluster CCSD energy : -194.7190816240544677 Iter. 10: Coupled cluster CCSD energy : -194.7190816137263312 Iter. 11: Coupled cluster CCSD energy : -194.7190816136946978 CCSD energy converged to within 0.10D-07 is -194.719081613695 Final 2-norm of the CC vector function: 8.46042170D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total RSTAR energy: -194.7249252936 Total CCSD energy: -194.7190816137 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5511346840 14.9971376380 2 0.6880652932 18.7232090536 3 0.6932061785 18.8630996591 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.167946929687162 @@ 1 2 -194.031016320538555 @@ 1 3 -194.025875435222247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1443 % Double Excitation Contribution : 2.8557 % ||T1||/||T2|| : 5.8325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.695539 | | 7 7 | 1 1 | 128 | | -0.695539 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.063792 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063792 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.057463 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.057463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5757 % Double Excitation Contribution : 27.4243 % ||T1||/||T2|| : 1.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.593869 | | 7 7 | 1 1 | 128 | | 0.593869 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.223519 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.223519 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.142371 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.142371 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.253868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.170383 Printed all double excitations greater than 0.104736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5505 % Double Excitation Contribution : 99.4495 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.052389 | | 7 7 | 1 1 | 128 | | -0.052390 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350083 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.350082 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475286 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.258368 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475285 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.258367 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.217428 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.217428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.014839 Printed all double excitations greater than 0.199449 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5072177671 13.8020975398 2 0.5302708316 14.4294033345 3 0.7252857210 19.7360284168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.211863846553030 @@ 1 2 -194.188810782077127 @@ 1 3 -193.993795892668714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3376 % Double Excitation Contribution (+/-): 0.4148 % / 0.2475 % ||T1||/||T2|| : 12.2464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.699760 | | 7 7 | 1 1 | 128 | | 0.699760 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.042407 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.030479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1252 % Double Excitation Contribution (+/-): 0.1371 % / 0.7377 % ||T1||/||T2|| : 10.6447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701705 | | 7 7 | 1 1 | 128 | | -0.701705 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.050242 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.040680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1642 % Double Excitation Contribution (+/-): 0.0105 % / 99.8252 % ||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 | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.028021 | | 7 7 | 1 1 | 128 | | -0.028021 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.970774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008105 Printed all double excitations greater than 0.199836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284399527 6.2161673222 2 0.7203044384 19.6004808218 3 0.8184623414 22.2714932320 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.490641660982106 @@ 2 2 -193.998777175280509 @@ 2 3 -193.900619272338190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1724 % Double Excitation Contribution : 3.8276 % ||T1||/||T2|| : 5.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.977661 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.085649 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.115666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0170 % Double Excitation Contribution : 99.9830 % ||T1||/||T2|| : 0.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.005666 | | 5 6 | 1 1 | 81 | | -0.009374 | | 5 6 | 2 1 | 82 | | 0.005888 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.291113 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.428253 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.783842 | | 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.201048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.002604 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9266 % Double Excitation Contribution : 85.0734 % ||T1||/||T2|| : 0.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.382666 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.701019 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.444040 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.285155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.077270 Printed all double excitations greater than 0.184470 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139935367 5.8230603458 2 0.6766232670 18.4118556827 3 0.7033720880 19.1397281288 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.505088076987306 @@ 2 2 -194.042458346731564 @@ 2 3 -194.015709525706455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2715 % / 0.8127 % ||T1||/||T2|| : 9.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988977 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033471 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.044438 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.048920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0124 % Double Excitation Contribution (+/-): 49.4003 % / 50.5872 % ||T1||/||T2|| : 0.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.006230 | | 2 1 | 1 2 | 16 | | -0.003997 | | 5 6 | 1 1 | 81 | | -0.003660 | | 5 6 | 2 1 | 82 | | 0.007098 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.510230 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.663419 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.226956 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.363226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.002230 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution (+/-): 0.0221 % / 99.9766 % ||T1||/||T2|| : 0.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.002433 | | 8 7 | 1 1 | 109 | | -0.002436 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.473193 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.473192 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.473193 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.473193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.000726 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284399528 6.2161673252 2 0.7203044383 19.6004808176 3 0.8184623414 22.2714932320 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.490641660869215 @@ 3 2 -193.998777175435890 @@ 3 3 -193.900619272340151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1724 % Double Excitation Contribution : 3.8276 % ||T1||/||T2|| : 5.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.977661 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.085649 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.115666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0170 % Double Excitation Contribution : 99.9830 % ||T1||/||T2|| : 0.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.005666 | | 5 7 | 1 1 | 89 | | -0.009374 | | 5 7 | 2 1 | 90 | | 0.005888 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.428248 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.291109 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.783847 | | 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.201047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.002604 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9266 % Double Excitation Contribution : 85.0734 % ||T1||/||T2|| : 0.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.382666 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.444036 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.701023 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.285151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.077270 Printed all double excitations greater than 0.184470 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139936066 5.8230622484 2 0.6766232715 18.4118558071 3 0.7179709930 19.5369845410 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.505088007068224 @@ 3 2 -194.042458342159648 @@ 3 3 -194.001110620737222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2715 % / 0.8127 % ||T1||/||T2|| : 9.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988977 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.044437 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.048920 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0124 % Double Excitation Contribution (+/-): 49.4003 % / 50.5872 % ||T1||/||T2|| : 0.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.006230 | | 3 1 | 1 2 | 16 | | -0.003997 | | 5 7 | 1 1 | 89 | | -0.003660 | | 5 7 | 2 1 | 90 | | 0.007099 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.227164 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.510022 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.663421 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.363434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.002230 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0694 % Double Excitation Contribution (+/-): 49.0102 % / 49.9205 % ||T1||/||T2|| : 0.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.036663 | | 5 7 | 2 1 | 90 | | -0.094905 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.537732 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.660349 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.350226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.020682 Printed all double excitations greater than 0.198928 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5487712802 14.9328261501 2 0.5511349660 14.9971453109 3 0.6932061818 18.8630997500 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.170310333450090 @@ 4 2 -194.167946647711034 @@ 4 3 -194.025875431881644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5419 % Double Excitation Contribution : 3.4581 % ||T1||/||T2|| : 5.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.693057 | | 7 6 | 1 1 | 55 | | 0.693057 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057394 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057394 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057394 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057394 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.047397 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.047397 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.047397 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.047397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6025 % Double Excitation Contribution : 4.3975 % ||T1||/||T2|| : 4.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689997 | | 7 6 | 1 1 | 55 | | 0.689997 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069875 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056693 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069875 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056693 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.049942 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.064071 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.064071 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.049942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3057 % Double Excitation Contribution : 99.6943 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.039041 | | 7 6 | 1 1 | 55 | | 0.039041 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708360 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.422904 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.422904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.011058 Printed all double excitations greater than 0.199694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5302690206 14.4293540534 2 0.5469635757 14.8836360072 3 0.6566625402 17.8686966790 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.188812593123060 @@ 4 2 -194.172118037995887 @@ 4 3 -194.062419073445312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1371 % / 0.7378 % ||T1||/||T2|| : 10.6444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701705 | | 7 6 | 1 1 | 55 | | 0.701705 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028313 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021942 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028313 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021942 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.027162 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8544 % Double Excitation Contribution (+/-): 0.1408 % / 1.0048 % ||T1||/||T2|| : 9.2893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.701327 | | 7 6 | 1 1 | 55 | | 0.701327 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034708 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034708 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.035482 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.035482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2006 % Double Excitation Contribution (+/-): 0.1227 % / 98.6767 % ||T1||/||T2|| : 0.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.077391 | | 7 6 | 1 1 | 55 | | 0.077391 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720253 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.417723 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.417723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.021914 Printed all double excitations greater than 0.198796 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2105204796 5.7285536557 2 0.2363150099 6.4304585276 3 0.8327651727 22.6606930701 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.508561134047454 @@ 5 2 -194.482766603844254 @@ 5 3 -193.886316441026622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6954 % Double Excitation Contribution : 3.3046 % ||T1||/||T2|| : 5.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.693834 | | 3 7 | 1 1 | 129 | | 0.693834 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042488 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.084872 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042488 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.084872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4068 % Double Excitation Contribution : 3.5932 % ||T1||/||T2|| : 5.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.692830 | | 3 7 | 1 1 | 129 | | 0.692830 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058897 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082981 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058897 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1300 % Double Excitation Contribution : 99.8700 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.030351 | | 5 1 | 1 2 | 29 | | -0.015996 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593436 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.317816 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593429 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.317812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.007210 Printed all double excitations greater than 0.199870 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801566270 4.9023111963 2 0.2004664880 5.4549706266 3 0.7890469566 21.4710598944 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.538924986655729 @@ 5 2 -194.518615125678934 @@ 5 3 -193.930034657143437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.2484 % / 0.5544 % ||T1||/||T2|| : 11.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700659 | | 3 7 | 1 1 | 129 | | 0.700659 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025234 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021758 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028884 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021758 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028884 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1178 % Double Excitation Contribution (+/-): 0.1848 % / 0.6974 % ||T1||/||T2|| : 10.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.701879 | | 3 7 | 1 1 | 129 | | 0.701879 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031698 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028944 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031698 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2470 % Double Excitation Contribution (+/-): 0.0392 % / 99.7138 % ||T1||/||T2|| : 0.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.040986 | | 1 5 | 2 1 | 88 | | 0.012795 | | 5 1 | 1 2 | 29 | | 0.022223 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.675648 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.675659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.009941 Printed all double excitations greater than 0.199753 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2260607046 6.1514246886 2 0.3699385840 10.0665409434 3 0.7966164002 21.6770349327 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.493020909058487 @@ 6 2 -194.349143029693295 @@ 6 3 -193.922465213535048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6958 % Double Excitation Contribution : 3.3042 % ||T1||/||T2|| : 5.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.965305 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.041962 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095841 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4684 % Double Excitation Contribution : 3.5316 % ||T1||/||T2|| : 5.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.963392 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.038111 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.101643 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.076501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7659 % Double Excitation Contribution : 99.2341 % ||T1||/||T2|| : 0.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.061849 | | 4 7 | 1 1 | 109 | | -0.061867 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.471284 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.471581 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.471635 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.471523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.017503 Printed all double excitations greater than 0.199233 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067296621 5.6254002630 2 0.3655331103 9.9466619064 3 0.7513857304 20.4462458000 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.512351951593018 @@ 6 2 -194.353548503373730 @@ 6 3 -193.967695883285757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2161 % / 0.6770 % ||T1||/||T2|| : 10.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.979163 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042097 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026497 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.2756 % / 0.8130 % ||T1||/||T2|| : 9.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.977796 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046698 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030834 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1880 % Double Excitation Contribution (+/-): 11.2962 % / 88.5158 % ||T1||/||T2|| : 0.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.030437 | | 1 6 | 3 1 | 84 | | 0.018455 | | 2 5 | 1 1 | 67 | | -0.010544 | | 4 7 | 1 1 | 109 | | 0.018455 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.433007 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.243820 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.323991 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.743927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.008671 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2260607036 6.1514246616 2 0.3699385833 10.0665409250 3 0.7966163991 21.6770349030 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.493020910051456 @@ 7 2 -194.349143030367543 @@ 7 3 -193.922465214625305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6958 % Double Excitation Contribution : 3.3042 % ||T1||/||T2|| : 5.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.965305 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.041962 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095841 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4684 % Double Excitation Contribution : 3.5316 % ||T1||/||T2|| : 5.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.963392 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.038111 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.076501 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.101643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7659 % Double Excitation Contribution : 99.2341 % ||T1||/||T2|| : 0.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.061858 | | 4 6 | 1 1 | 82 | | 0.061858 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.471525 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.471468 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.471494 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.471534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.017503 Printed all double excitations greater than 0.199233 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2067296611 5.6254002346 2 0.3655331101 9.9466618993 3 0.7513857367 20.4462459718 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.512351952639960 @@ 7 2 -194.353548503634642 @@ 7 3 -193.967695876974062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2161 % / 0.6770 % ||T1||/||T2|| : 10.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.979163 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026497 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042097 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.2756 % / 0.8130 % ||T1||/||T2|| : 9.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.977796 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030834 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039382 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1880 % Double Excitation Contribution (+/-): 11.2963 % / 88.5158 % ||T1||/||T2|| : 0.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.030437 | | 1 7 | 3 1 | 92 | | 0.018401 | | 3 5 | 1 1 | 67 | | 0.010544 | | 4 6 | 1 1 | 82 | | -0.018510 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.323991 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.244000 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.433185 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.743748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.008671 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2105204521 5.7285529069 2 0.2161117668 5.8807003189 3 0.7833572511 21.3162351325 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.508561161568679 @@ 8 2 -194.502969846887652 @@ 8 3 -193.935724362626246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6954 % Double Excitation Contribution : 3.3046 % ||T1||/||T2|| : 5.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693868 | | 3 6 | 1 1 | 55 | | 0.693801 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.069265 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.058086 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069272 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.058094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9292 % Double Excitation Contribution : 3.0708 % ||T1||/||T2|| : 5.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694609 | | 3 6 | 1 1 | 55 | | -0.694586 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.069589 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054578 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069592 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0414 % Double Excitation Contribution : 99.9586 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.013601 | | 2 7 | 3 1 | 72 | | 0.004247 | | 3 6 | 1 1 | 55 | | -0.013602 | | 3 6 | 3 1 | 57 | | -0.004246 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.680881 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.680876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.004070 Printed all double excitations greater than 0.199959 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004664880 5.4549706260 2 0.2177028122 5.9239948674 3 0.7535102612 20.5040572231 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.518615125701189 @@ 8 2 -194.501378801454791 @@ 8 3 -193.965571352516378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1178 % Double Excitation Contribution (+/-): 0.1848 % / 0.6974 % ||T1||/||T2|| : 10.5997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701879 | | 3 6 | 1 1 | 55 | | 0.701879 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032323 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028319 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032323 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0341 % Double Excitation Contribution (+/-): 0.2026 % / 0.7633 % ||T1||/||T2|| : 10.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.702160 | | 3 6 | 1 1 | 55 | | 0.702160 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032131 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029775 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.032131 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0568 % Double Excitation Contribution (+/-): 97.3775 % / 2.5657 % ||T1||/||T2|| : 0.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.016560 | | 3 6 | 1 1 | 55 | | -0.016560 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.951146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.004768 Printed all double excitations greater than 0.199943 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -194.7190816136946978 Iter. 1: Coupled cluster CC3 energy : -194.7319323778540650 Iter. 2: Coupled cluster CC3 energy : -194.7315762659008271 Iter. 3: Coupled cluster CC3 energy : -194.7318143891012028 Iter. 4: Coupled cluster CC3 energy : -194.7318835358846911 Iter. 5: Coupled cluster CC3 energy : -194.7318558630467464 Iter. 6: Coupled cluster CC3 energy : -194.7318576374865415 Iter. 7: Coupled cluster CC3 energy : -194.7318580239298456 Iter. 8: Coupled cluster CC3 energy : -194.7318578077681650 Iter. 9: Coupled cluster CC3 energy : -194.7318578467319696 Iter. 10: Coupled cluster CC3 energy : -194.7318578350181326 Iter. 11: Coupled cluster CC3 energy : -194.7318578393690416 CC3 energy converged to within 0.10D-07 is -194.731857839369 Final 2-norm of the CC vector function: 8.82598265D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1846081588 Total RSTAR energy: -194.7190816137 Total CC3 energy: -194.7318578394 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.693206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671453094 12.7116704959 2 0.4751259593 12.9288350267 3 0.5152143621 14.0196959567 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.264712529970410 @@ 1 2 -194.256731880065530 @@ 1 3 -194.216643477301147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9571 % Double Excitation Contribution : 98.0429 % ||T1||/||T2|| : 0.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.098369 | | 7 7 | 1 1 | 128 | | 0.098369 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354938 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354938 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.479051 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.234915 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.479051 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.234915 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.232311 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.232311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.027979 Printed all double excitations greater than 0.198033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0052 % Double Excitation Contribution : 99.9948 % ||T1||/||T2|| : 0.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.002847 | | 2 2 | 1 1 | 55 | | 0.003070 | | 3 3 | 1 1 | 70 | | 0.003070 | | 6 6 | 1 1 | 113 | | -0.002737 | | 7 7 | 1 1 | 128 | | -0.002737 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.336306 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.336306 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.774871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9285 % Double Excitation Contribution : 99.0715 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.022377 | | 6 6 | 1 1 | 113 | | -0.065670 | | 7 7 | 1 1 | 128 | | -0.065670 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.262213 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.320860 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.262213 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457217 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215737 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.457217 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215737 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.238485 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.273404 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.238485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.019272 Printed all double excitations greater than 0.199069 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= 0.515214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479840 13.057102 2 0.488881 13.303128 3 0.528737 14.387667 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= 0.528737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478946 13.032775 2 0.487921 13.277007 3 0.527785 14.361768 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= 0.527785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479005 13.034383 2 0.487985 13.278749 3 0.527848 14.363476 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.204009803903062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5593 % Double Excitation Contribution : 97.4407 % ||T1||/||T2|| : 0.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.112548 | | 7 7 | 1 1 | 128 | | 0.112548 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354936 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354936 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475449 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237288 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475449 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237288 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229885 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.031995 Printed all double excitations greater than 0.197424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0142 % Double Excitation Contribution : 99.9858 % ||T1||/||T2|| : 0.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.003662 | | 2 2 | 1 1 | 55 | | 0.002975 | | 3 3 | 1 1 | 70 | | 0.002975 | | 6 6 | 1 1 | 113 | | -0.006989 | | 7 7 | 1 1 | 128 | | -0.006989 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.348337 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.348337 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.213770 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.213770 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.756266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.002384 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9744 % Double Excitation Contribution : 99.0256 % ||T1||/||T2|| : 0.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.022879 | | 6 6 | 1 1 | 113 | | -0.067286 | | 7 7 | 1 1 | 128 | | -0.067286 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237083 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.298246 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.237083 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.456737 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215423 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.456737 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215423 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.248808 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.321697 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.248808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.019742 Printed all double excitations greater than 0.199023 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= 0.487985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481606 13.105160 2 0.490777 13.354708 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= 0.490777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481427 13.100294 2 0.490594 13.349740 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= 0.490594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481438 13.100593 2 0.490606 13.350055 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.241252337195732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7279 % Double Excitation Contribution : 97.2721 % ||T1||/||T2|| : 0.1675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.116209 | | 7 7 | 1 1 | 128 | | 0.116209 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354931 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354931 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474529 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237690 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474529 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237690 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229350 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.033033 Printed all double excitations greater than 0.197253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0172 % Double Excitation Contribution : 99.9828 % ||T1||/||T2|| : 0.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.003831 | | 2 2 | 1 1 | 55 | | 0.002950 | | 3 3 | 1 1 | 70 | | 0.002950 | | 6 6 | 1 1 | 113 | | -0.007934 | | 7 7 | 1 1 | 128 | | -0.007934 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350662 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.350662 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.216583 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.216583 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.752221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.002623 Printed all double excitations greater than 0.199983 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482027 13.116624 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481992 13.115669 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.249865859168750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7634 % Double Excitation Contribution : 97.2366 % ||T1||/||T2|| : 0.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.116966 | | 7 7 | 1 1 | 128 | | 0.116966 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354850 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354850 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474377 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237847 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474377 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237847 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229198 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.033247 Printed all double excitations greater than 0.197217 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.725286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4747564843 12.9187810998 2 0.4891876788 13.3114738787 3 0.5095049965 13.8643362178 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.257101355094193 @@ 1 2 -194.242670160565325 @@ 1 3 -194.222352842828656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7150 % Double Excitation Contribution (+/-): 63.1044 % / 0.1806 % ||T1||/||T2|| : 0.7617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.425066 | | 7 7 | 1 1 | 128 | | 0.425066 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.786669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.121186 Printed all double excitations greater than 0.159104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3419 % Double Excitation Contribution (+/-): 0.0464 % / 84.6117 % ||T1||/||T2|| : 0.4257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.275845 | | 7 7 | 1 1 | 128 | | 0.275845 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.288925 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.855614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.078337 Printed all double excitations greater than 0.184020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5491 % Double Excitation Contribution (+/-): 0.1364 % / 43.3145 % ||T1||/||T2|| : 1.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.529600 | | 7 7 | 1 1 | 128 | | -0.529600 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.578489 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.294172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.150398 Printed all double excitations greater than 0.131835 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= 0.509505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490490 13.346918 2 0.505053 13.743202 3 0.520408 14.161032 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= 0.520408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489868 13.329976 2 0.504357 13.724241 3 0.520132 14.153520 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= 0.520132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489883 13.330407 2 0.504371 13.724620 3 0.520139 14.153703 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.211718808154956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5030 % Double Excitation Contribution (+/-): 37.2827 % / 0.2143 % ||T1||/||T2|| : 1.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.554811 | | 7 7 | 1 1 | 128 | | 0.554811 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.603423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.158118 Printed all double excitations greater than 0.122470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7791 % Double Excitation Contribution (+/-): 0.0709 % / 69.1500 % ||T1||/||T2|| : 0.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.390808 | | 7 7 | 1 1 | 128 | | 0.390808 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287094 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.763187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.110958 Printed all double excitations greater than 0.166398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2214 % Double Excitation Contribution (+/-): 11.4995 % / 0.2790 % ||T1||/||T2|| : 2.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.659653 | | 7 7 | 1 1 | 128 | | -0.659653 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.328073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.187853 Printed all double excitations greater than 0.068640 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= 0.504371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490777 13.354716 2 0.505378 13.752025 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= 0.505378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490748 13.353926 2 0.505329 13.750697 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.226528998809925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4823 % Double Excitation Contribution (+/-): 35.3007 % / 0.2169 % ||T1||/||T2|| : 1.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.563540 | | 7 7 | 1 1 | 128 | | 0.563540 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.587007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.160602 Printed all double excitations greater than 0.119193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6056 % Double Excitation Contribution (+/-): 0.0738 % / 67.3207 % ||T1||/||T2|| : 0.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.402243 | | 7 7 | 1 1 | 128 | | 0.402243 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287165 | | 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.751432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.114203 Printed all double excitations greater than 0.164188 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491517 13.374866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491496 13.374300 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.240361350547147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1598 % Double Excitation Contribution (+/-): 33.6210 % / 0.2192 % ||T1||/||T2|| : 1.3982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.570834 | | 7 7 | 1 1 | 128 | | 0.570834 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.572726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.162677 Printed all double excitations greater than 0.116345 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.818462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284950101 6.2176655088 2 0.4547406734 12.3741231793 3 0.5852057178 15.9242576289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.503362829310674 @@ 2 2 -194.277117165986397 @@ 2 3 -194.146652121571577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7175 % Double Excitation Contribution : 6.2825 % ||T1||/||T2|| : 3.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.964911 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.118930 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.150156 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.061871 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.053626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2397 % Double Excitation Contribution : 99.7603 % ||T1||/||T2|| : 0.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.047925 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.567310 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.758852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.009792 Printed all double excitations greater than 0.199760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9285 % Double Excitation Contribution : 99.0715 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.057604 | | 5 6 | 2 1 | 82 | | 0.076064 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.661721 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.491072 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.414625 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.243977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.019272 Printed all double excitations greater than 0.199069 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= 0.585206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228129 6.207706 2 0.477424 12.991359 3 0.604504 16.449392 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= 0.604504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228157 6.208471 2 0.475747 12.945731 3 0.603070 16.410360 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= 0.603070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228153 6.208371 2 0.475872 12.949133 3 0.603177 16.413293 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= 0.603177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228154 6.208379 2 0.475862 12.948877 3 0.603169 16.413072 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.128688506136314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0288 % Double Excitation Contribution : 5.9712 % ||T1||/||T2|| : 3.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.966529 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.115088 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.146631 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058621 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1737 % Double Excitation Contribution : 99.8263 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.040434 | | 5 6 | 2 1 | 82 | | 0.008913 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.552742 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.763208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.008336 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9734 % Double Excitation Contribution : 99.0266 % ||T1||/||T2|| : 0.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.053534 | | 5 6 | 2 1 | 82 | | 0.081672 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.669917 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.492150 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.406602 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.228836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.019732 Printed all double excitations greater than 0.199024 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227986 6.203827 2 0.486369 13.234763 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= 0.486369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228000 6.204197 2 0.485549 13.212458 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= 0.485549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227998 6.204144 2 0.485612 13.214165 Converged root to diff. -0.000063 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.246246183578279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967231 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.113354 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.145008 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.057235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1506 % Double Excitation Contribution : 99.8494 % ||T1||/||T2|| : 0.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.037457 | | 5 6 | 2 1 | 82 | | 0.008956 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.546097 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.765024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.007761 Printed all double excitations greater than 0.199849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227716 6.196466 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227715 6.196450 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.504142484592791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4010 % Double Excitation Contribution : 5.5990 % ||T1||/||T2|| : 4.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.968463 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.110244 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.142057 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.054778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.703372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2156095086 5.8670331766 2 0.4441039365 12.0846828457 3 0.4771681208 12.9844050686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.516248330815159 @@ 2 2 -194.287753902853837 @@ 2 3 -194.254689718541954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2113 % Double Excitation Contribution (+/-): 0.4672 % / 1.3215 % ||T1||/||T2|| : 7.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985302 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.047636 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.060074 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.064502 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.027854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1356 % Double Excitation Contribution (+/-): 81.3821 % / 18.4823 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.034977 | | 5 6 | 2 1 | 82 | | 0.010046 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214020 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.295098 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.866633 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.218473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.007366 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution (+/-): 0.0129 % / 99.9858 % ||T1||/||T2|| : 0.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.002522 | | 8 7 | 1 1 | 109 | | -0.002522 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479899 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479899 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479899 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.000730 Printed all double excitations greater than 0.199999 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= 0.477168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215144 5.854375 2 0.461671 12.562709 3 0.493243 13.421831 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= 0.493243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215171 5.855094 2 0.460542 12.531980 3 0.492202 13.393509 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= 0.492202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215165 5.854932 2 0.460615 12.533981 3 0.492270 13.395356 Converged root to diff. -0.000068 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.239587566636004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2966 % Double Excitation Contribution (+/-): 0.4409 % / 1.2625 % ||T1||/||T2|| : 7.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985744 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.046025 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058503 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062943 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0994 % Double Excitation Contribution (+/-): 78.3752 % / 21.5254 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.029326 | | 5 6 | 2 1 | 82 | | 0.010121 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214978 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.318908 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.848656 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.237145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.006305 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0013 % Double Excitation Contribution (+/-): 0.0135 % / 99.9852 % ||T1||/||T2|| : 0.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 84 | | 0.002500 | | 8 7 | 1 1 | 109 | | -0.002500 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479090 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479090 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479090 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.000724 Printed all double excitations greater than 0.199999 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= 0.460615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215107 5.853353 2 0.462817 12.593898 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= 0.462817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215119 5.853686 2 0.462666 12.589778 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= 0.462666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215118 5.853663 2 0.462676 12.590061 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.269181582952314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3074 % Double Excitation Contribution (+/-): 0.4376 % / 1.2550 % ||T1||/||T2|| : 7.6212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985800 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.045802 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058273 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062728 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0955 % Double Excitation Contribution (+/-): 77.9687 % / 21.9358 % ||T1||/||T2|| : 0.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | -0.028663 | | 5 6 | 2 1 | 82 | | 0.010099 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.215089 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.322135 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.846204 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.239573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.006181 Printed all double excitations greater than 0.199904 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214721 5.842866 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214720 5.842817 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.517138277151020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3790 % Double Excitation Contribution (+/-): 0.4164 % / 1.2046 % ||T1||/||T2|| : 7.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.986171 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.044393 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.056878 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.818462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284950101 6.2176655087 2 0.4547406734 12.3741231793 3 0.5852057178 15.9242576289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.503362829310987 @@ 3 2 -194.277117165986255 @@ 3 3 -194.146652121571123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7175 % Double Excitation Contribution : 6.2825 % ||T1||/||T2|| : 3.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.964911 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.118930 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.150156 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.053626 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.061871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2397 % Double Excitation Contribution : 99.7603 % ||T1||/||T2|| : 0.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.047925 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.567310 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.758852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.009792 Printed all double excitations greater than 0.199760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9285 % Double Excitation Contribution : 99.0715 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.057604 | | 5 7 | 2 1 | 90 | | 0.076064 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.491072 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.661722 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.243977 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.414625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.019272 Printed all double excitations greater than 0.199069 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= 0.585206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228129 6.207706 2 0.477424 12.991359 3 0.604504 16.449392 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= 0.604504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228157 6.208471 2 0.475747 12.945731 3 0.603070 16.410360 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= 0.603070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228153 6.208371 2 0.475872 12.949133 3 0.603177 16.413293 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= 0.603177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228154 6.208379 2 0.475862 12.948877 3 0.603169 16.413072 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.128688506136172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0288 % Double Excitation Contribution : 5.9712 % ||T1||/||T2|| : 3.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.966529 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.115088 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.146631 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049311 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1737 % Double Excitation Contribution : 99.8263 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.040434 | | 5 7 | 2 1 | 90 | | 0.008913 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.552742 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.763208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.008336 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9734 % Double Excitation Contribution : 99.0266 % ||T1||/||T2|| : 0.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.053534 | | 5 7 | 2 1 | 90 | | 0.081672 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.492150 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.669918 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.228836 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.406602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.019732 Printed all double excitations greater than 0.199024 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227986 6.203827 2 0.486369 13.234763 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= 0.486369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228000 6.204197 2 0.485549 13.212458 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= 0.485549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227998 6.204144 2 0.485612 13.214165 Converged root to diff. -0.000063 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.246246183578450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967231 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.113354 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.145008 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.057235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1506 % Double Excitation Contribution : 99.8494 % ||T1||/||T2|| : 0.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.037457 | | 5 7 | 2 1 | 90 | | 0.008956 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.546097 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.765024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.007761 Printed all double excitations greater than 0.199849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227716 6.196466 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227715 6.196450 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.504142484592563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4010 % Double Excitation Contribution : 5.5990 % ||T1||/||T2|| : 4.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.968463 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.110244 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.142057 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.054778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047325 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.717971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2156452379 5.8680054211 2 0.4428287387 12.0499829471 3 0.4808815511 13.0854526470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.516212601484881 @@ 3 2 -194.289029100701725 @@ 3 3 -194.250976288250115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2043 % Double Excitation Contribution (+/-): 0.4695 % / 1.3262 % ||T1||/||T2|| : 7.3953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985266 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.060194 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.064622 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.047778 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.027981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1390 % Double Excitation Contribution (+/-): 81.6111 % / 18.2499 % ||T1||/||T2|| : 0.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.035459 | | 5 7 | 2 1 | 90 | | 0.010032 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.293119 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.868006 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.217081 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.213880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.007457 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5322 % Double Excitation Contribution (+/-): 17.8788 % / 81.5890 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.067567 | | 5 7 | 2 1 | 90 | | -0.024976 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.314410 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.606397 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.200051 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.406568 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.492755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.014590 Printed all double excitations greater than 0.199467 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= 0.480882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215151 5.854553 2 0.461412 12.555648 3 0.499029 13.579283 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= 0.499029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215181 5.855383 2 0.460131 12.520809 3 0.497770 13.545012 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= 0.497770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215174 5.855189 2 0.460221 12.523243 3 0.497858 13.547404 Converged root to diff. -0.000088 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.233999901119688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2946 % Double Excitation Contribution (+/-): 0.4415 % / 1.2639 % ||T1||/||T2|| : 7.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985734 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058542 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062982 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.046062 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1001 % Double Excitation Contribution (+/-): 78.4427 % / 21.4573 % ||T1||/||T2|| : 0.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.029450 | | 5 7 | 2 1 | 90 | | 0.010101 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.318421 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.849054 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.236804 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.006327 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4837 % Double Excitation Contribution (+/-): 21.0669 % / 78.4493 % ||T1||/||T2|| : 0.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.062844 | | 5 7 | 2 1 | 90 | | -0.027390 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.301090 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.598603 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.440221 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.484205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.013910 Printed all double excitations greater than 0.199516 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= 0.460221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215106 5.853323 2 0.462844 12.594637 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= 0.462844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215120 5.853720 2 0.462664 12.589729 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= 0.462664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215119 5.853693 2 0.462676 12.590067 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.269181382046838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3075 % Double Excitation Contribution (+/-): 0.4375 % / 1.2549 % ||T1||/||T2|| : 7.6214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985801 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058269 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062726 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.045798 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0955 % Double Excitation Contribution (+/-): 77.9597 % / 21.9449 % ||T1||/||T2|| : 0.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | -0.028654 | | 5 7 | 2 1 | 90 | | 0.010108 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.322174 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.846152 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.239628 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.006180 Printed all double excitations greater than 0.199905 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214721 5.842866 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214720 5.842816 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.517138285332379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3790 % Double Excitation Contribution (+/-): 0.4164 % / 1.2046 % ||T1||/||T2|| : 7.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.986171 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.056878 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.061335 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.044393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.693206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671454451 12.7116741896 2 0.5326858252 14.4951186537 3 0.5441074295 14.8059163158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.264712394229548 @@ 4 2 -194.199172014132586 @@ 4 3 -194.187750409862048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0689 % Double Excitation Contribution : 98.9311 % ||T1||/||T2|| : 0.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.072697 | | 7 6 | 1 1 | 55 | | -0.072697 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708081 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433998 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.020677 Printed all double excitations greater than 0.198928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8178 % Double Excitation Contribution : 47.1822 % ||T1||/||T2|| : 1.0580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.512372 | | 7 6 | 1 1 | 55 | | 0.512372 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.334060 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.334060 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.334060 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.334060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.145352 Printed all double excitations greater than 0.137379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9155 % Double Excitation Contribution : 22.0845 % ||T1||/||T2|| : 1.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.622784 | | 7 6 | 1 1 | 55 | | 0.622784 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.282017 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.218873 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.218873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.176540 Printed all double excitations greater than 0.093988 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= 0.544107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477917 13.004789 2 0.537240 14.619035 3 0.545876 14.854030 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= 0.545876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477798 13.001543 2 0.537196 14.617846 3 0.545858 14.853562 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.185999452235677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3650 % Double Excitation Contribution : 98.6350 % ||T1||/||T2|| : 0.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.082190 | | 7 6 | 1 1 | 55 | | -0.082190 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.705013 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433368 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.023366 Printed all double excitations greater than 0.198630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2520 % Double Excitation Contribution : 34.7480 % ||T1||/||T2|| : 1.3704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.569567 | | 7 6 | 1 1 | 55 | | 0.569567 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.283532 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.283532 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.283532 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.283532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.161557 Printed all double excitations greater than 0.117895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6870 % Double Excitation Contribution : 17.3130 % ||T1||/||T2|| : 2.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.641604 | | 7 6 | 1 1 | 55 | | 0.641604 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.264131 | | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.181211 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.181211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.181865 Printed all double excitations greater than 0.083218 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= 0.537196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478381 13.017422 2 0.537401 14.623413 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= 0.537401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478368 13.017049 2 0.537396 14.623278 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.194462235664673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3834 % Double Excitation Contribution : 98.6166 % ||T1||/||T2|| : 0.1184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.082746 | | 7 6 | 1 1 | 55 | | -0.082746 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.704848 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433324 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.023524 Printed all double excitations greater than 0.198612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7300 % Double Excitation Contribution : 34.2700 % ||T1||/||T2|| : 1.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.571651 | | 7 6 | 1 1 | 55 | | 0.571651 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.281408 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.281408 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.281408 | | 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.281408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.162148 Printed all double excitations greater than 0.117081 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482220 13.121877 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.482220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481975 13.115202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481990 13.115628 Converged root to diff. -0.000016 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.249867358144940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5224 % Double Excitation Contribution : 98.4776 % ||T1||/||T2|| : 0.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.086818 | | 7 6 | 1 1 | 55 | | -0.086818 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.703446 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433180 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.024677 Printed all double excitations greater than 0.198472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.656663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256944385 11.5837349213 2 0.4947115192 13.4617852216 3 0.5138213870 13.9817911779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.306163400898413 @@ 4 2 -194.237146320186213 @@ 4 3 -194.218036452334786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3002 % Double Excitation Contribution (+/-): 0.0685 % / 98.6314 % ||T1||/||T2|| : 0.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.079983 | | 7 6 | 1 1 | 55 | | -0.079983 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.722848 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.430248 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.430248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.022805 Printed all double excitations greater than 0.198696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1155 % Double Excitation Contribution (+/-): 0.0523 % / 80.8322 % ||T1||/||T2|| : 0.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.307935 | | 7 6 | 1 1 | 55 | | -0.307935 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.273762 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.560660 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.560660 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.273762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.087442 Printed all double excitations greater than 0.179872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4812 % Double Excitation Contribution (+/-): 0.1385 % / 36.3803 % ||T1||/||T2|| : 1.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.561189 | | 7 6 | 1 1 | 55 | | 0.561189 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.405710 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.405710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.159350 Printed all double excitations greater than 0.120862 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= 0.513821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436536 11.878759 2 0.504779 13.735733 3 0.520778 14.171081 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= 0.520778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436040 11.865262 2 0.504333 13.723590 3 0.520489 14.163233 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= 0.520489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436061 11.865817 2 0.504350 13.724059 3 0.520496 14.163427 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.211361454757963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5024 % Double Excitation Contribution (+/-): 0.0718 % / 98.4259 % ||T1||/||T2|| : 0.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.086017 | | 7 6 | 1 1 | 55 | | -0.086017 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721344 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429327 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.024514 Printed all double excitations greater than 0.198492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7736 % Double Excitation Contribution (+/-): 0.0709 % / 69.1555 % ||T1||/||T2|| : 0.6667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.390773 | | 7 6 | 1 1 | 55 | | -0.390773 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.238008 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.525184 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.525184 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.238008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.110948 Printed all double excitations greater than 0.166405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7491 % Double Excitation Contribution (+/-): 0.1382 % / 27.1127 % ||T1||/||T2|| : 1.6339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.600867 | | 7 6 | 1 1 | 55 | | 0.600867 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.359680 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.359680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.170586 Printed all double excitations greater than 0.104405 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= 0.504350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437206 11.896968 2 0.505379 13.752072 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= 0.505379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437134 11.895015 2 0.505329 13.750715 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.226528353553050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5253 % Double Excitation Contribution (+/-): 0.0722 % / 98.4026 % ||T1||/||T2|| : 0.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.086674 | | 7 6 | 1 1 | 55 | | -0.086674 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721243 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429153 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.024700 Printed all double excitations greater than 0.198469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5994 % Double Excitation Contribution (+/-): 0.0738 % / 67.3268 % ||T1||/||T2|| : 0.6955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.402205 | | 7 6 | 1 1 | 55 | | -0.402205 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.232178 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.519307 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.519307 | | 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.232178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.114192 Printed all double excitations greater than 0.164196 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441808 12.022214 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441498 12.013772 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441518 12.014329 Converged root to diff. -0.000020 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.290339370883231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6370 % Double Excitation Contribution (+/-): 0.0736 % / 98.2894 % ||T1||/||T2|| : 0.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.089811 | | 7 6 | 1 1 | 55 | | -0.089811 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720444 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.428774 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.428774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.025589 Printed all double excitations greater than 0.198356 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.832765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2123421994 5.7781251707 2 0.2375811617 6.4649122726 3 0.5454218345 14.8416830951 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.519515640012855 @@ 5 2 -194.494276677650902 @@ 5 3 -194.186436004868938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1702 % Double Excitation Contribution : 4.8298 % ||T1||/||T2|| : 4.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.688315 | | 3 7 | 1 1 | 129 | | 0.688315 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058510 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.106790 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058510 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4886 % Double Excitation Contribution : 5.5114 % ||T1||/||T2|| : 4.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.685927 | | 3 7 | 1 1 | 129 | | 0.685927 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.082720 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.106990 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.082720 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0813 % Double Excitation Contribution : 99.9187 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.019804 | | 3 7 | 1 1 | 129 | | 0.019804 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612708 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310433 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612708 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.005704 Printed all double excitations greater than 0.199919 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= 0.545422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211714 5.761025 2 0.236677 6.440322 3 0.571945 15.563424 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= 0.571945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211764 5.762395 2 0.236748 6.442233 3 0.569798 15.504994 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= 0.569798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211759 5.762260 2 0.236740 6.442031 3 0.569974 15.509778 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= 0.569974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211760 5.762271 2 0.236741 6.442048 3 0.569960 15.509387 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.161898335112568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3560 % Double Excitation Contribution : 4.6440 % ||T1||/||T2|| : 4.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.688987 | | 3 7 | 1 1 | 129 | | 0.688987 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056369 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.104469 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056369 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7521 % Double Excitation Contribution : 5.2479 % ||T1||/||T2|| : 4.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.686877 | | 3 7 | 1 1 | 129 | | 0.686877 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.079354 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.104095 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.079354 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution : 99.9394 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.017018 | | 3 7 | 1 1 | 129 | | 0.017018 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610150 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.313012 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610150 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.313012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.004923 Printed all double excitations greater than 0.199939 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= 0.236741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211234 5.747967 2 0.236033 6.422779 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= 0.236033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211233 5.747933 2 0.236031 6.422731 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.495826796460051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5289 % Double Excitation Contribution : 4.4711 % ||T1||/||T2|| : 4.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689613 | | 3 7 | 1 1 | 129 | | 0.689613 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054385 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102194 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054385 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9890 % Double Excitation Contribution : 5.0110 % ||T1||/||T2|| : 4.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.687731 | | 3 7 | 1 1 | 129 | | 0.687731 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.076297 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.101356 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.076297 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.101356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194925 Printed all double excitations greater than 0.044770 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211200 5.747047 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.520657748366915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5399 % Double Excitation Contribution : 4.4601 % ||T1||/||T2|| : 4.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.689653 | | 3 7 | 1 1 | 129 | | 0.689653 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054261 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102042 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054261 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042238 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.789047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844042952 5.0178961279 2 0.2037305646 5.5437906690 3 0.5076088827 13.8127403361 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.547453544123556 @@ 5 2 -194.528127274756599 @@ 5 3 -194.224248956647415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.3855 % / 0.7898 % ||T1||/||T2|| : 9.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699327 | | 3 7 | 1 1 | 129 | | 0.699327 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.035019 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029255 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036979 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029255 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036979 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.035019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.2647 % / 1.0312 % ||T1||/||T2|| : 8.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700377 | | 3 7 | 1 1 | 129 | | 0.700377 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024317 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.042644 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.037239 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.042644 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.037239 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0780 % Double Excitation Contribution (+/-): 0.0335 % / 99.8885 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.019512 | | 3 7 | 1 1 | 129 | | 0.019512 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.689393 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.689393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.005585 Printed all double excitations greater than 0.199922 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= 0.507609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183518 4.993773 2 0.202959 5.522804 3 0.532696 14.495400 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= 0.532696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183583 4.995553 2 0.203016 5.524342 3 0.530728 14.441853 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= 0.530728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183574 4.995303 2 0.203007 5.524100 3 0.530884 14.446095 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= 0.530884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183575 4.995323 2 0.203008 5.524119 3 0.530872 14.445759 Converged root to diff. 0.000012 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.200985935941418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution (+/-): 0.3671 % / 0.7619 % ||T1||/||T2|| : 9.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699490 | | 3 7 | 1 1 | 129 | | 0.699490 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.033756 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028292 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036059 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.028292 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036059 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.033756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7548 % Double Excitation Contribution (+/-): 0.2542 % / 0.9910 % ||T1||/||T2|| : 8.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700557 | | 3 7 | 1 1 | 129 | | 0.700557 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023351 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.041349 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036295 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.041349 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036295 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0625 % Double Excitation Contribution (+/-): 0.0367 % / 99.9008 % ||T1||/||T2|| : 0.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.017420 | | 3 7 | 1 1 | 129 | | 0.017420 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687998 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.004999 Printed all double excitations greater than 0.199938 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= 0.203008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182826 4.974951 2 0.202360 5.506485 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= 0.202360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182824 4.974888 2 0.202357 5.506424 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.529500465861560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9138 % Double Excitation Contribution (+/-): 0.3504 % / 0.7358 % ||T1||/||T2|| : 9.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699646 | | 3 7 | 1 1 | 129 | | 0.699646 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032600 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027410 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035187 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027410 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035187 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8018 % Double Excitation Contribution (+/-): 0.2446 % / 0.9536 % ||T1||/||T2|| : 9.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.700728 | | 3 7 | 1 1 | 129 | | 0.700728 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022475 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040137 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035393 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040137 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035393 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021893 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182792 4.974034 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.549065462110320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9159 % Double Excitation Contribution (+/-): 0.3496 % / 0.7345 % ||T1||/||T2|| : 9.5520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699653 | | 3 7 | 1 1 | 129 | | 0.699653 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032550 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027371 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035148 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027371 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035148 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020824 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.796616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258349087 6.1452804689 2 0.3673903595 9.9972002276 3 0.4995029976 13.5921679815 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.506022930660265 @@ 6 2 -194.364467479859599 @@ 6 3 -194.232354841776555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8642 % Double Excitation Contribution : 5.1358 % ||T1||/||T2|| : 4.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.958120 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.077072 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.046218 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.119130 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.091044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2475 % Double Excitation Contribution : 6.7525 % ||T1||/||T2|| : 3.7161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.950407 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.089586 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.115000 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.129194 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.100622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193129 Printed all double excitations greater than 0.051971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1108 % Double Excitation Contribution : 97.8892 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.141671 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.425042 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.263505 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.818217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.029057 Printed all double excitations greater than 0.197878 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= 0.499503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225516 6.136615 2 0.367955 10.012571 3 0.531425 14.460816 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= 0.531425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225546 6.137428 2 0.367922 10.011655 3 0.528470 14.380390 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= 0.528470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225542 6.137310 2 0.367925 10.011758 3 0.528744 14.387846 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= 0.528744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225542 6.137321 2 0.367926 10.011765 3 0.528720 14.387196 Converged root to diff. 0.000024 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.203138102072444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1388 % Double Excitation Contribution : 4.8612 % ||T1||/||T2|| : 4.4239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959180 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.070829 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.116758 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.088235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953617 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078967 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.094864 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.126298 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.098234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9816 % Double Excitation Contribution : 99.0184 % ||T1||/||T2|| : 0.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.093689 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.474205 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.811121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.019815 Printed all double excitations greater than 0.199016 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= 0.367926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225406 6.133604 2 0.368057 10.015344 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= 0.368057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225406 6.133608 2 0.368057 10.015348 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.363800578339351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution : 4.7380 % ||T1||/||T2|| : 4.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.959660 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068164 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.115521 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.086842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.954767 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074576 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.087339 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.124856 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.096957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225299 6.130707 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225299 6.130703 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.506558628226514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3517 % Double Excitation Contribution : 4.6483 % ||T1||/||T2|| : 4.5292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960030 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.066201 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.114603 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.085818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043120 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.751386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082959988 5.6680224540 2 0.3637599091 9.8984106454 3 0.4923734512 13.3981631556 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.523561840522120 @@ 6 2 -194.368097930317845 @@ 6 3 -194.239484388159980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.3133 % / 1.0319 % ||T1||/||T2|| : 8.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977708 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.026097 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.054274 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.036653 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.046251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5475 % Double Excitation Contribution (+/-): 0.8081 % / 1.6444 % ||T1||/||T2|| : 6.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972818 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.049373 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.058176 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.059167 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040792 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.051890 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.067616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4682 % Double Excitation Contribution (+/-): 82.7111 % / 15.8207 % ||T1||/||T2|| : 0.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.112447 | | 1 6 | 3 1 | 84 | | 0.028334 | | 4 7 | 1 1 | 109 | | 0.028334 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.215325 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.313780 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.895257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.024234 Printed all double excitations greater than 0.198526 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= 0.492373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207833 5.655429 2 0.364161 9.909336 3 0.517663 14.086332 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= 0.517663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207873 5.656516 2 0.364141 9.908794 3 0.515564 14.029213 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= 0.515564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207865 5.656300 2 0.364134 9.908593 3 0.515740 14.034010 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= 0.515740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207866 5.656318 2 0.364135 9.908611 3 0.515726 14.033607 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.216132254208276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.3016 % / 0.9867 % ||T1||/||T2|| : 8.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977864 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.023860 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.053015 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.035401 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.045218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8763 % Double Excitation Contribution (+/-): 0.6516 % / 1.4721 % ||T1||/||T2|| : 6.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.974072 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.043789 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.050088 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.058067 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040015 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050697 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.055865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7645 % Double Excitation Contribution (+/-): 27.5530 % / 70.6825 % ||T1||/||T2|| : 0.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | -0.087706 | | 1 6 | 2 1 | 83 | | 0.098866 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.326568 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.268796 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.514586 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.688055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.026567 Printed all double excitations greater than 0.198228 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= 0.364135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207649 5.650409 2 0.364243 9.911568 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= 0.364243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207649 5.650419 2 0.364244 9.911579 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.367614009743590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7403 % Double Excitation Contribution (+/-): 0.2956 % / 0.9641 % ||T1||/||T2|| : 8.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.977947 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.022804 | | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.052338 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034743 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0091 % Double Excitation Contribution (+/-): 0.5942 % / 1.3967 % ||T1||/||T2|| : 7.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.974569 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.041061 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.046464 | | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.057464 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.039509 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050046 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.051092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207453 5.645081 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207452 5.645065 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.524405515862952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.2904 % / 0.9448 % ||T1||/||T2|| : 8.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.978035 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.051742 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034170 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.796616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258349087 6.1452804689 2 0.3673903595 9.9972002276 3 0.4995029977 13.5921679832 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.506022930659555 @@ 7 2 -194.364467479860082 @@ 7 3 -194.232354841715619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8642 % Double Excitation Contribution : 5.1358 % ||T1||/||T2|| : 4.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.958120 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.046218 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.077072 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.119130 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.091044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2475 % Double Excitation Contribution : 6.7525 % ||T1||/||T2|| : 3.7161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.950407 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.115000 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.089586 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.100622 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.129194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193129 Printed all double excitations greater than 0.051971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1108 % Double Excitation Contribution : 97.8892 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.141671 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.263505 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.425042 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.818217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.029057 Printed all double excitations greater than 0.197878 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= 0.499503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225516 6.136615 2 0.367955 10.012571 3 0.531425 14.460816 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= 0.531425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225546 6.137428 2 0.367922 10.011655 3 0.528470 14.380390 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= 0.528470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225542 6.137310 2 0.367925 10.011758 3 0.528744 14.387846 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= 0.528744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225542 6.137321 2 0.367926 10.011765 3 0.528720 14.387196 Converged root to diff. 0.000024 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.203138102072558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1388 % Double Excitation Contribution : 4.8612 % ||T1||/||T2|| : 4.4239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959180 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.070829 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.116758 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.088235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953617 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.094864 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078967 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.098234 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.126298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9816 % Double Excitation Contribution : 99.0184 % ||T1||/||T2|| : 0.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.093689 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.474205 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.811121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.019815 Printed all double excitations greater than 0.199016 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= 0.367926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225406 6.133604 2 0.368057 10.015344 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= 0.368057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225406 6.133608 2 0.368057 10.015348 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.363800578339266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution : 4.7380 % ||T1||/||T2|| : 4.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.959660 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068164 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.115521 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.086842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.954767 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.087339 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074576 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.096957 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.124856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225299 6.130707 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225299 6.130703 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.506558628226429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3517 % Double Excitation Contribution : 4.6483 % ||T1||/||T2|| : 4.5292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960030 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.066201 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.114603 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.085818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043120 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.751386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082959987 5.6680224497 2 0.3637599090 9.8984106437 3 0.4923734504 13.3981631332 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.523561840679804 @@ 7 2 -194.368097930379804 @@ 7 3 -194.239484388986028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.3133 % / 1.0319 % ||T1||/||T2|| : 8.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977708 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.026097 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.036653 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.054274 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.046251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5475 % Double Excitation Contribution (+/-): 0.8081 % / 1.6444 % ||T1||/||T2|| : 6.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972818 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.067616 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.058177 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.049372 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040792 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.051890 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.059168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4682 % Double Excitation Contribution (+/-): 82.7111 % / 15.8207 % ||T1||/||T2|| : 0.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.112447 | | 1 7 | 3 1 | 92 | | -0.028335 | | 4 6 | 1 1 | 82 | | 0.028333 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.895257 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.313754 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.215351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.024234 Printed all double excitations greater than 0.198526 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= 0.492373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207833 5.655429 2 0.364161 9.909336 3 0.517663 14.086332 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= 0.517663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207873 5.656517 2 0.364141 9.908793 3 0.515564 14.029212 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= 0.515564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207865 5.656301 2 0.364134 9.908580 3 0.515740 14.034010 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= 0.515740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207866 5.656319 2 0.364134 9.908598 3 0.515726 14.033607 Converged root to diff. 0.000015 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.216132238818091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.3016 % / 0.9867 % ||T1||/||T2|| : 8.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977864 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.023859 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.035402 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.053014 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.045217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8763 % Double Excitation Contribution (+/-): 0.6516 % / 1.4721 % ||T1||/||T2|| : 6.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.974071 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.055867 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.050089 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.043790 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040014 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050697 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.058066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7651 % Double Excitation Contribution (+/-): 27.5446 % / 70.6903 % ||T1||/||T2|| : 0.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.087720 | | 1 7 | 2 1 | 91 | | 0.098881 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.514513 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.268894 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.326565 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.688086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.026571 Printed all double excitations greater than 0.198227 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= 0.364134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207649 5.650409 2 0.364243 9.911568 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= 0.364243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207649 5.650419 2 0.364244 9.911579 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.367614005265580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7403 % Double Excitation Contribution (+/-): 0.2956 % / 0.9641 % ||T1||/||T2|| : 8.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.977947 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.022804 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034742 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.052338 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0091 % Double Excitation Contribution (+/-): 0.5942 % / 1.3967 % ||T1||/||T2|| : 7.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.974569 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.051092 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.046464 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.041061 | | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.039509 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050046 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.057464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207453 5.645081 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207452 5.645065 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.524405516198811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.2904 % / 0.9448 % ||T1||/||T2|| : 8.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.978035 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034170 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.051742 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.783357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122176557 5.7747361654 2 0.2181372997 5.9358178737 3 0.4903281822 13.3425085541 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.519640183666951 @@ 8 2 -194.513720539631066 @@ 8 3 -194.241529657195400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2100 % Double Excitation Contribution : 4.7900 % ||T1||/||T2|| : 4.4584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.688459 | | 3 6 | 1 1 | 55 | | 0.688459 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088610 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.075750 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.088610 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.075750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5206 % Double Excitation Contribution : 4.4794 % ||T1||/||T2|| : 4.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689495 | | 3 6 | 1 1 | 55 | | -0.689495 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.089593 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072596 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.089593 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.072596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2945 % Double Excitation Contribution : 99.7055 % ||T1||/||T2|| : 0.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.038071 | | 3 6 | 1 1 | 55 | | -0.038071 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692720 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.010853 Printed all double excitations greater than 0.199705 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= 0.490328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211616 5.758354 2 0.217505 5.918599 3 0.522352 14.213929 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= 0.522352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211674 5.759933 2 0.217565 5.920239 3 0.519302 14.130939 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= 0.519302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211667 5.759748 2 0.217558 5.920042 3 0.519597 14.138949 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= 0.519597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211668 5.759766 2 0.217558 5.920061 3 0.519569 14.138179 Converged root to diff. 0.000028 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.212289317394863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3853 % Double Excitation Contribution : 4.6147 % ||T1||/||T2|| : 4.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689093 | | 3 6 | 1 1 | 55 | | 0.689093 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.086427 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.073705 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.086427 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.073705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6880 % Double Excitation Contribution : 4.3120 % ||T1||/||T2|| : 4.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690100 | | 3 6 | 1 1 | 55 | | -0.690100 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087366 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070446 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.087366 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.070446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2262 % Double Excitation Contribution : 99.7738 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.033312 | | 3 6 | 1 1 | 55 | | -0.033312 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.691295 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.691295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.009512 Printed all double excitations greater than 0.199774 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= 0.217558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211210 5.747322 2 0.217074 5.906888 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= 0.217074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211209 5.747299 2 0.217073 5.906863 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.514784623586479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5374 % Double Excitation Contribution : 4.4626 % ||T1||/||T2|| : 4.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689643 | | 3 6 | 1 1 | 55 | | 0.689643 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084486 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071871 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084486 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8326 % Double Excitation Contribution : 4.1674 % ||T1||/||T2|| : 4.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690624 | | 3 6 | 1 1 | 55 | | -0.690624 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.085388 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068557 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.085388 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.068557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040828 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211202 5.747097 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.520655919506510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5398 % Double Excitation Contribution : 4.4602 % ||T1||/||T2|| : 4.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689652 | | 3 6 | 1 1 | 55 | | 0.689652 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084460 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071847 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084460 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042239 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.753510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2036182121 5.5407334019 2 0.2195454452 5.9741354617 3 0.4783482957 13.0165192592 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.528239627257847 @@ 8 2 -194.512312394140253 @@ 8 3 -194.253509543716348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7120 % Double Excitation Contribution (+/-): 0.2630 % / 1.0250 % ||T1||/||T2|| : 8.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700405 | | 3 6 | 1 1 | 55 | | 0.700405 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024162 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041832 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024162 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037709 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041832 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.3083 % / 1.1538 % ||T1||/||T2|| : 8.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700370 | | 3 6 | 1 1 | 55 | | 0.700370 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041816 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.039067 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041816 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.039067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3786 % Double Excitation Contribution (+/-): 98.6237 % / 0.9976 % ||T1||/||T2|| : 0.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.043279 | | 3 6 | 1 1 | 55 | | -0.043279 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.972784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.012307 Printed all double excitations greater than 0.199621 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= 0.478348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202894 5.521028 2 0.219017 5.959743 3 0.505760 13.762420 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= 0.505760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202957 5.522753 2 0.219060 5.960924 3 0.503353 13.696935 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= 0.503353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202947 5.522463 2 0.219050 5.960650 3 0.503567 13.702748 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= 0.503567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202948 5.522489 2 0.219051 5.960674 3 0.503548 13.702233 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.228310035076618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7589 % Double Excitation Contribution (+/-): 0.2533 % / 0.9878 % ||T1||/||T2|| : 8.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700573 | | 3 6 | 1 1 | 55 | | 0.700573 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023280 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040809 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023280 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.036660 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040809 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6009 % Double Excitation Contribution (+/-): 0.2930 % / 1.1062 % ||T1||/||T2|| : 8.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700594 | | 3 6 | 1 1 | 55 | | 0.700594 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040750 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.038092 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040750 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.038092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2973 % Double Excitation Contribution (+/-): 98.6493 % / 1.0533 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.038325 | | 3 6 | 1 1 | 55 | | -0.038325 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.970969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.010905 Printed all double excitations greater than 0.199702 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= 0.219051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202387 5.507239 2 0.218636 5.949400 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= 0.218636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202386 5.507200 2 0.218635 5.949362 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.513222817884611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.2450 % / 0.9552 % ||T1||/||T2|| : 9.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700721 | | 3 6 | 1 1 | 55 | | 0.700721 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022512 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039893 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022512 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035728 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039893 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6537 % Double Excitation Contribution (+/-): 0.2807 % / 1.0656 % ||T1||/||T2|| : 8.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.700782 | | 3 6 | 1 1 | 55 | | 0.700782 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039796 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037196 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.039796 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023206 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202364 5.506594 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.529494224224919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8017 % Double Excitation Contribution (+/-): 0.2446 % / 0.9537 % ||T1||/||T2|| : 9.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700728 | | 3 6 | 1 1 | 55 | | 0.700728 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022482 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039855 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022482 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035690 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039855 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021893 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -194.1846081588 Total MP2 energy: -194.7230840843 Total CC2 energy: -194.7249252936 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5548386 | 15.09793 | 121772.996 | 97.90 | | ^1Ag | 2 | 0.6802002 | 18.50919 | 149286.697 | 96.19 | | ^1Ag | 3 | 1.0951762 | 29.80126 | 240363.393 | 2.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5104638 | 13.89043 | 112033.847 | 99.39 | | ^3Ag | 2 | 0.5332458 | 14.51036 | 117033.926 | 99.28 | | ^3Ag | 3 | 1.1562661 | 31.46360 | 253771.076 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2196949 | 5.97820 | 48217.455 | 95.84 | | ^1B3u | 2 | 0.8653464 | 23.54727 | 189921.591 | 95.33 | | ^1B3u | 3 | 1.1926133 | 32.45266 | 261748.369 | 2.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2067044 | 5.62471 | 45366.369 | 98.72 | | ^3B3u | 2 | 0.8431890 | 22.94434 | 185058.601 | 98.72 | | ^3B3u | 3 | 1.1920623 | 32.43766 | 261627.421 | 15.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2196947 | 5.97820 | 48217.406 | 95.84 | | ^1B2u | 2 | 0.8653468 | 23.54728 | 189921.660 | 95.33 | | ^1B2u | 3 | 1.1926133 | 32.45266 | 261748.368 | 2.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2067045 | 5.62472 | 45366.394 | 98.72 | | ^3B2u | 2 | 0.8431870 | 22.94429 | 185058.161 | 98.72 | | ^3B2u | 3 | 1.1920621 | 32.43766 | 261627.397 | 15.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5516204 | 15.01035 | 121066.674 | 97.47 | | ^1B1g | 2 | 0.5548387 | 15.09793 | 121773.025 | 96.97 | | ^1B1g | 3 | 1.0968389 | 29.84650 | 240728.305 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5332458 | 14.51036 | 117033.926 | 99.28 | | ^3B1g | 2 | 0.5505123 | 14.98020 | 120823.491 | 99.12 | | ^3B1g | 3 | 1.0968369 | 29.84645 | 240727.867 | 0.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2079121 | 5.65758 | 45631.438 | 96.83 | | ^1B1u | 2 | 0.2317418 | 6.30601 | 50861.440 | 96.34 | | ^1B1u | 3 | 1.1540407 | 31.40305 | 253282.662 | 4.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1787599 | 4.86430 | 39233.254 | 99.13 | | ^3B1u | 2 | 0.1980767 | 5.38994 | 43472.813 | 99.05 | | ^3B1u | 3 | 1.1529648 | 31.37377 | 253046.516 | 73.17 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2230342 | 6.06907 | 48950.348 | 96.76 | | ^1B2g | 2 | 0.3648499 | 9.92807 | 80075.299 | 96.42 | | ^1B2g | 3 | 0.8923718 | 24.28267 | 195852.967 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2047665 | 5.57198 | 44941.059 | 99.06 | | ^3B2g | 2 | 0.3609876 | 9.82297 | 79227.611 | 98.81 | | ^3B2g | 3 | 0.8719484 | 23.72692 | 191370.550 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2230342 | 6.06907 | 48950.351 | 96.76 | | ^1B3g | 2 | 0.3648499 | 9.92807 | 80075.294 | 96.42 | | ^1B3g | 3 | 0.8923715 | 24.28266 | 195852.914 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2047666 | 5.57198 | 44941.074 | 99.06 | | ^3B3g | 2 | 0.3609878 | 9.82298 | 79227.660 | 98.81 | | ^3B3g | 3 | 0.8719511 | 23.72700 | 191371.151 | 99.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2079121 | 5.65758 | 45631.436 | 96.83 | | ^1Au | 2 | 0.2134399 | 5.80799 | 46844.638 | 97.01 | | ^1Au | 3 | 1.1569175 | 31.48133 | 253914.042 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1980765 | 5.38993 | 43472.758 | 99.05 | | ^3Au | 2 | 0.2145995 | 5.83955 | 47099.148 | 98.95 | | ^3Au | 3 | 1.1567427 | 31.47657 | 253875.685 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.1700866961 2 ^1Ag -194.0447250481 3 ^1Ag -193.6297490804 1 ^3Ag -194.2144615240 2 ^3Ag -194.1916794858 3 ^3Ag -193.5686591828 1 ^1B3u -194.5052304035 2 ^1B3u -193.8595788473 3 ^1B3u -193.5323119618 1 ^3B3u -194.5182209041 2 ^3B3u -193.8817362585 3 ^3B3u -193.5328630400 1 ^1B2u -194.5052306243 2 ^1B2u -193.8595785312 3 ^1B2u -193.5323119642 1 ^3B2u -194.5182207918 2 ^3B2u -193.8817382627 3 ^3B2u -193.5328631525 1 ^1B1g -194.1733049351 2 ^1B1g -194.1700865620 3 ^1B1g -193.6280864212 1 ^3B1g -194.1916794858 2 ^3B1g -194.1744129552 3 ^3B1g -193.6280884165 1 ^1B1u -194.5170131599 2 ^1B1u -194.4931835179 3 ^1B1u -193.5708845603 1 ^3B1u -194.5461654328 2 ^3B1u -194.5268485820 3 ^3B1u -193.5719605233 1 ^1B2g -194.5018910940 2 ^1B2g -194.3600753803 3 ^1B2g -193.8325535068 1 ^3B2g -194.5201587586 2 ^3B2g -194.3639377331 3 ^3B2g -193.8529769001 1 ^1B3g -194.5018910825 2 ^1B3g -194.3600754065 3 ^1B3g -193.8325537477 1 ^3B3g -194.5201586917 2 ^3B3g -194.3639375113 3 ^3B3g -193.8529741623 1 ^1Au -194.5170131711 2 ^1Au -194.5114854167 3 ^1Au -193.5680077843 1 ^3Au -194.5268488319 2 ^3Au -194.5103257850 3 ^3Au -193.5681825491 Total SCF energy: -194.1846081588 Total RSTAR energy: -194.7249252936 Total CCSD energy: -194.7190816137 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5511347 | 14.99714 | 120960.080 | 97.14 | | ^1Ag | 2 | 0.6880653 | 18.72321 | 151012.875 | 72.58 | | ^1Ag | 3 | 0.6932062 | 18.86310 | 152141.169 | 0.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5072178 | 13.80210 | 111321.431 | 99.34 | | ^3Ag | 2 | 0.5302708 | 14.42940 | 116380.994 | 99.13 | | ^3Ag | 3 | 0.7252857 | 19.73603 | 159181.815 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 | | ^1B3u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 | | ^1B3u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2139935 | 5.82306 | 46966.152 | 98.92 | | ^3B3u | 2 | 0.6766233 | 18.41186 | 148501.641 | 0.01 | | ^3B3u | 3 | 0.7033721 | 19.13973 | 154372.328 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 | | ^1B2u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 | | ^1B2u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2139936 | 5.82306 | 46966.167 | 98.92 | | ^3B2u | 2 | 0.6766233 | 18.41186 | 148501.642 | 0.01 | | ^3B2u | 3 | 0.7179710 | 19.53698 | 157576.418 | 1.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5487713 | 14.93283 | 120441.373 | 96.54 | | ^1B1g | 2 | 0.5511350 | 14.99715 | 120960.142 | 95.60 | | ^1B1g | 3 | 0.6932062 | 18.86310 | 152141.170 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5302690 | 14.42935 | 116380.597 | 99.13 | | ^3B1g | 2 | 0.5469636 | 14.88364 | 120044.628 | 98.85 | | ^3B1g | 3 | 0.6566625 | 17.86870 | 144120.768 | 1.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2105205 | 5.72855 | 46203.904 | 96.70 | | ^1B1u | 2 | 0.2363150 | 6.43046 | 51865.149 | 96.41 | | ^1B1u | 3 | 0.8327652 | 22.66069 | 182770.828 | 0.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1801566 | 4.90231 | 39539.809 | 99.20 | | ^3B1u | 2 | 0.2004665 | 5.45497 | 43997.308 | 99.12 | | ^3B1u | 3 | 0.7890470 | 21.47106 | 173175.788 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 | | ^1B2g | 2 | 0.3699386 | 10.06654 | 81192.134 | 96.47 | | ^1B2g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 | | ^3B2g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 | | ^3B2g | 3 | 0.7513857 | 20.44625 | 164910.105 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 | | ^1B3g | 2 | 0.3699386 | 10.06654 | 81192.133 | 96.47 | | ^1B3g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 | | ^3B3g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 | | ^3B3g | 3 | 0.7513857 | 20.44625 | 164910.106 | 0.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2105205 | 5.72855 | 46203.898 | 96.70 | | ^1Au | 2 | 0.2161118 | 5.88070 | 47431.050 | 96.93 | | ^1Au | 3 | 0.7833573 | 21.31624 | 171927.042 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2004665 | 5.45497 | 43997.308 | 99.12 | | ^3Au | 2 | 0.2177028 | 5.92399 | 47780.244 | 99.03 | | ^3Au | 3 | 0.7535103 | 20.50406 | 165376.385 | 0.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.1679469297 2 ^1Ag -194.0310163205 3 ^1Ag -194.0258754352 1 ^3Ag -194.2118638466 2 ^3Ag -194.1888107821 3 ^3Ag -193.9937958927 1 ^1B3u -194.4906416610 2 ^1B3u -193.9987771753 3 ^1B3u -193.9006192723 1 ^3B3u -194.5050880770 2 ^3B3u -194.0424583467 3 ^3B3u -194.0157095257 1 ^1B2u -194.4906416609 2 ^1B2u -193.9987771754 3 ^1B2u -193.9006192723 1 ^3B2u -194.5050880071 2 ^3B2u -194.0424583422 3 ^3B2u -194.0011106207 1 ^1B1g -194.1703103335 2 ^1B1g -194.1679466477 3 ^1B1g -194.0258754319 1 ^3B1g -194.1888125931 2 ^3B1g -194.1721180380 3 ^3B1g -194.0624190734 1 ^1B1u -194.5085611340 2 ^1B1u -194.4827666038 3 ^1B1u -193.8863164410 1 ^3B1u -194.5389249867 2 ^3B1u -194.5186151257 3 ^3B1u -193.9300346571 1 ^1B2g -194.4930209091 2 ^1B2g -194.3491430297 3 ^1B2g -193.9224652135 1 ^3B2g -194.5123519516 2 ^3B2g -194.3535485034 3 ^3B2g -193.9676958833 1 ^1B3g -194.4930209101 2 ^1B3g -194.3491430304 3 ^1B3g -193.9224652146 1 ^3B3g -194.5123519526 2 ^3B3g -194.3535485036 3 ^3B3g -193.9676958770 1 ^1Au -194.5085611616 2 ^1Au -194.5029698469 3 ^1Au -193.9357243626 1 ^3Au -194.5186151257 2 ^3Au -194.5013788015 3 ^3Au -193.9655713525 Total SCF energy: -194.1846081588 Total RSTAR energy: -194.7190816137 Total CC3 energy: -194.7318578394 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4819920 | 13.11567 | 105785.011 | 2.76 | | ^1Ag | 2 | 0.4906055 | 13.35005 | 107675.461 | 0.02 | | ^1Ag | 3 | 0.5278480 | 14.36348 | 115849.252 | 0.97 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4914965 | 13.37430 | 107871.010 | 66.16 | | ^3Ag | 2 | 0.5053288 | 13.75070 | 110906.860 | 32.61 | | ^3Ag | 3 | 0.5201390 | 14.15370 | 114157.321 | 88.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 | | ^1B3u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 | | ^1B3u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2147196 | 5.84282 | 47125.496 | 98.38 | | ^3B3u | 2 | 0.4626763 | 12.59006 | 101545.700 | 0.10 | | ^3B3u | 3 | 0.4922703 | 13.39536 | 108040.836 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 | | ^1B2u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 | | ^1B2u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2147196 | 5.84282 | 47125.495 | 98.38 | | ^3B2u | 2 | 0.4626765 | 12.59007 | 101545.744 | 0.10 | | ^3B2u | 3 | 0.4978579 | 13.54740 | 109267.186 | 0.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4819905 | 13.11563 | 105784.682 | 1.52 | | ^1B1g | 2 | 0.5373956 | 14.62328 | 117944.701 | 65.73 | | ^1B1g | 3 | 0.5458584 | 14.85356 | 119802.067 | 82.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4415185 | 12.01433 | 96902.102 | 1.64 | | ^3B1g | 2 | 0.5053295 | 13.75071 | 110907.002 | 32.60 | | ^3B1g | 3 | 0.5204964 | 14.16343 | 114235.751 | 72.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2112001 | 5.74705 | 46353.062 | 95.54 | | ^1B1u | 2 | 0.2360310 | 6.42273 | 51802.826 | 94.99 | | ^1B1u | 3 | 0.5699595 | 15.50939 | 125091.651 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1827924 | 4.97403 | 40118.289 | 98.92 | | ^3B1u | 2 | 0.2023574 | 5.50642 | 44412.310 | 98.80 | | ^3B1u | 3 | 0.5308719 | 14.44576 | 116512.914 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 | | ^1B2g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 | | ^1B2g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 | | ^3B2g | 2 | 0.3642438 | 9.91158 | 79942.279 | 98.01 | | ^3B2g | 3 | 0.5157256 | 14.03361 | 113188.682 | 1.76 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 | | ^1B3g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 | | ^1B3g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 | | ^3B3g | 2 | 0.3642438 | 9.91158 | 79942.280 | 98.01 | | ^3B3g | 3 | 0.5157256 | 14.03361 | 113188.685 | 1.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2112019 | 5.74710 | 46353.463 | 95.54 | | ^1Au | 2 | 0.2170732 | 5.90686 | 47642.064 | 95.83 | | ^1Au | 3 | 0.5195685 | 14.13818 | 114032.109 | 0.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2023636 | 5.50659 | 44413.679 | 98.80 | | ^3Au | 2 | 0.2186350 | 5.94936 | 47984.840 | 98.65 | | ^3Au | 3 | 0.5035478 | 13.70223 | 110515.968 | 0.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.2498658592 2 ^1Ag -194.2412523372 3 ^1Ag -194.2040098039 1 ^3Ag -194.2403613505 2 ^3Ag -194.2265289988 3 ^3Ag -194.2117188082 1 ^1B3u -194.5041424846 2 ^1B3u -194.2462461836 3 ^1B3u -194.1286885061 1 ^3B3u -194.5171382772 2 ^3B3u -194.2691815830 3 ^3B3u -194.2395875666 1 ^1B2u -194.5041424846 2 ^1B2u -194.2462461836 3 ^1B2u -194.1286885061 1 ^3B2u -194.5171382853 2 ^3B2u -194.2691813820 3 ^3B2u -194.2339999011 1 ^1B1g -194.2498673581 2 ^1B1g -194.1944622357 3 ^1B1g -194.1859994522 1 ^3B1g -194.2903393709 2 ^3B1g -194.2265283536 3 ^3B1g -194.2113614548 1 ^1B1u -194.5206577484 2 ^1B1u -194.4958267965 3 ^1B1u -194.1618983351 1 ^3B1u -194.5490654621 2 ^3B1u -194.5295004659 3 ^3B1u -194.2009859359 1 ^1B2g -194.5065586282 2 ^1B2g -194.3638005783 3 ^1B2g -194.2031381021 1 ^3B2g -194.5244055159 2 ^3B2g -194.3676140097 3 ^3B2g -194.2161322542 1 ^1B3g -194.5065586282 2 ^1B3g -194.3638005783 3 ^1B3g -194.2031381021 1 ^3B3g -194.5244055162 2 ^3B3g -194.3676140053 3 ^3B3g -194.2161322388 1 ^1Au -194.5206559195 2 ^1Au -194.5147846236 3 ^1Au -194.2122893174 1 ^3Au -194.5294942242 2 ^3Au -194.5132228179 3 ^3Au -194.2283100351 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 162364.491 40720.345 Date and time (Linux) : Thu Jan 23 07:22:51 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 45 hours 6 minutes 8 seconds Total wall time used in DALTON: 11 hours 18 minutes 41 seconds Date and time (Linux) : Thu Jan 23 07:22:51 2020 Host name : nazare089.cluster