************************************************************************ *************** 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) : Thu Jan 23 17:44:51 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *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 3.100 ******************************************************************* *********** 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 1.55000000 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 1.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 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: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 25.563055 0.000000 1.000000 0.000000 IC 25.563055 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 19769.90 MHz ( 0.659453 cm-1) @ Nuclear repulsion energy : 26.129032258065 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.384300 -1.695799 -0.797753 Huckel EHT eigenvalues for symmetry : 2 -0.776232 Huckel EHT eigenvalues for symmetry : 3 -0.776232 Huckel EHT eigenvalues for symmetry : 5 -26.383158 -1.498502 -0.610888 Huckel EHT eigenvalues for symmetry : 6 -0.683768 Huckel EHT eigenvalues for symmetry : 7 -0.683768 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.643063361 1.77D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002340 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.714628860 3.14D-01 -7.16D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001844 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.718077669 5.95D-02 -3.45D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002478 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.718391768 2.10D-02 -3.14D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002084 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.718415263 4.76D-03 -2.35D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002224 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.718416338 8.57D-04 -1.07D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002180 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.718416384 8.55D-05 -4.59D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002186 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.718416384 6.89D-06 -3.22D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002185 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.718416384 7.22D-07 -3.47D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.718416383864 7.22D-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 -26.44347528 -1.68443494 -0.67468752 0.45082041 0.67325852 1.48129718 1.71120667 1.99387983 2.16469590 3.95576152 4.27178362 5.07040558 5.20073185 5.21411734 6.06573392 10.97160545 11.81389473 11.82485758 11.91778263 14.12520738 14.87962674 14.89164218 15.01766540 2 B3u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471 4.46809343 5.12233013 5.26857685 11.71287669 11.87477825 14.28751512 14.88134537 14.94995665 15.14292512 31.14408990 33.76331673 3 B2u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471 4.46809343 5.12233013 5.26857685 11.71287669 11.87477825 14.28751512 14.88134537 14.94995665 15.14292512 31.14408990 33.76331673 4 B1g 1.48129718 4.27178362 5.20073185 11.81389473 11.91778263 14.87962674 15.01766540 31.20587678 5 B1u -26.44332154 -1.54459094 -0.04631198 0.51875184 0.87298446 1.66994118 2.01942697 2.29954958 3.09542271 4.67083754 5.10461242 5.32565850 5.35777804 5.49609474 6.99365028 11.22700360 11.90009592 11.91837771 12.30600457 14.57806047 14.84579237 14.90500928 6 B2g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501 4.93792506 5.23497139 5.84545032 11.88621972 12.05187566 14.32578412 14.86691531 15.16998915 15.74544136 31.52317898 34.10157177 7 B3g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501 4.93792506 5.23497139 5.84545032 11.88621972 12.05187566 14.32578412 14.86691531 15.16998915 15.74544136 31.52317898 34.10157177 8 Au 1.66994118 4.67083754 5.32565850 11.90009592 11.91837771 14.90500928 15.25171410 31.33488062 E(LUMO) : -0.04631198 au (symmetry 5) - E(HOMO) : -0.67468752 au (symmetry 1) ------------------------------------------ gap : 0.62837554 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.589 0.317 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.718416383864 @ Nuclear repulsion: 26.129032258065 @ Electronic energy: -224.847448641929 @ Final gradient norm: 0.000000722103 Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 0.7082 -0.0047 0.0014 0.0867 -0.0188 0.0000 0.0748 2 F :s 0.0039 0.6684 0.1167 0.0483 -0.0215 -0.0000 0.5734 3 F :s -0.0002 0.0041 -0.0008 -0.8726 0.2488 -0.0000 -0.6563 4 F :s -0.0013 0.0018 0.0006 0.0566 -0.0416 0.0000 0.8468 5 F :s -0.0017 -0.0185 0.0543 3.1328 -0.5418 0.0000 0.8298 6 F :pz -0.0035 -0.0439 0.6271 -0.0606 -0.2837 -0.0000 -0.2936 7 F :pz 0.0018 0.0020 -0.0126 0.1026 0.6271 -0.0000 0.0982 8 F :pz 0.0023 -0.0074 0.0352 -0.4891 -2.9034 0.0000 -0.4616 9 F :pz 0.0008 0.0057 0.0106 0.2989 1.2963 -0.0000 0.3472 10 F :dxx -0.0006 0.0015 0.0007 -0.0320 0.0074 -0.0033 -0.0200 11 F :dyy -0.0006 0.0015 0.0007 -0.0320 0.0074 0.0033 -0.0200 12 F :dzz -0.0001 0.0011 -0.0010 -0.0313 0.0065 0.0000 -0.0286 13 F :dxx 0.0013 -0.0019 0.0006 -0.0583 0.0112 -0.0287 -0.0291 14 F :dyy 0.0013 -0.0019 0.0006 -0.0583 0.0112 0.0287 -0.0291 15 F :dzz -0.0008 0.0012 -0.0032 -0.0655 0.0367 -0.0000 -0.0807 16 F :dxx 0.0001 0.0015 -0.0002 -0.5710 0.1452 -0.3621 -0.1862 17 F :dyy 0.0001 0.0015 -0.0002 -0.5710 0.1452 0.3621 -0.1862 18 F :dzz 0.0001 0.0058 -0.0183 -0.5808 0.1900 -0.0000 -0.6785 19 F :fxxz -0.0001 -0.0002 0.0002 0.0026 0.0141 -0.0012 -0.0011 20 F :fyyz -0.0001 -0.0002 0.0002 0.0026 0.0141 0.0012 -0.0011 21 F :fzzz -0.0001 -0.0002 0.0009 0.0032 0.0113 -0.0000 0.0037 22 F :fxxz -0.0001 0.0010 -0.0035 0.0545 0.2894 0.0088 0.0619 23 F :fyyz -0.0001 0.0010 -0.0035 0.0545 0.2894 -0.0088 0.0619 24 F :fzzz -0.0001 -0.0007 0.0001 0.0500 0.3041 -0.0000 0.0349 25 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 0.0079 -0.0105 26 F :g500 -0.0003 0.0006 0.0001 -0.0216 0.0070 -0.0000 -0.0209 27 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 0.0071 -0.0142 28 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 -0.0079 -0.0105 29 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 -0.0071 -0.0142 Orbital 8 9 10 11 12 13 1 F :s -0.2204 -0.0071 0.1204 0.0000 -0.3717 -0.0000 2 F :s -1.2675 0.0011 0.2898 0.0000 -0.7922 -0.0000 3 F :s 2.2316 -0.0720 -1.5747 -0.0000 5.1062 0.0000 4 F :s -2.3349 0.0323 2.4753 0.0000 -8.2622 0.0000 5 F :s -3.5267 0.0254 0.9047 0.0000 -2.6714 0.0000 6 F :pz -0.0968 -0.7287 0.1394 0.0000 0.2492 0.0000 7 F :pz 0.0288 -1.7469 -0.5435 -0.0000 -0.4978 -0.0000 8 F :pz -0.1123 7.3987 3.1901 -0.0000 2.7778 0.0000 9 F :pz 0.1758 -0.9087 -0.3766 -0.0000 -0.2970 -0.0000 10 F :dxx 0.0747 -0.0004 -0.0598 -0.0047 0.1559 0.0742 11 F :dyy 0.0747 -0.0004 -0.0598 0.0047 0.1559 -0.0742 12 F :dzz 0.0680 0.0070 -0.0288 -0.0000 0.1597 0.0000 13 F :dxx 0.1664 -0.0020 -0.0937 -0.0044 0.3746 0.0203 14 F :dyy 0.1664 -0.0020 -0.0937 0.0044 0.3746 -0.0203 15 F :dzz 0.1547 -0.0273 -0.1664 -0.0000 0.3999 -0.0000 16 F :dxx 1.3426 -0.1131 -0.3991 -0.0079 1.3440 -0.2393 17 F :dyy 1.3426 -0.1131 -0.3991 0.0079 1.3440 0.2393 18 F :dzz 1.0199 0.1156 -0.5063 -0.0000 1.3089 0.0000 19 F :fxxz -0.0008 -0.0314 -0.0519 0.0352 -0.0325 0.0017 20 F :fyyz -0.0008 -0.0314 -0.0519 -0.0352 -0.0325 -0.0017 21 F :fzzz -0.0012 -0.0292 -0.0179 0.0000 -0.0285 -0.0000 22 F :fxxz 0.0050 -0.7826 -0.2268 -0.3611 -0.3852 -0.0345 23 F :fyyz 0.0050 -0.7826 -0.2268 0.3611 -0.3852 0.0345 24 F :fzzz 0.0145 -0.8157 -0.6067 0.0000 -0.4320 -0.0000 25 F :g500 0.0247 -0.0002 -0.0271 -0.0033 0.0557 0.0482 26 F :g500 0.0494 -0.0004 -0.0542 -0.0000 0.1115 0.0000 27 F :g500 0.0530 -0.0014 -0.0328 -0.0004 0.1143 0.0486 28 F :g500 0.0247 -0.0002 -0.0271 0.0033 0.0557 -0.0482 29 F :g500 0.0530 -0.0014 -0.0328 0.0004 0.1143 -0.0486 30 F :g500 0.0264 0.0024 0.0037 -0.0000 0.0570 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 -0.0000 0.5722 2 F :px -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538 3 F :px -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395 4 F :px -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734 5 F :dxz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397 6 F :dxz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102 7 F :dxz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424 8 F :fxxx 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723 9 F :fxyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723 10 F :fxzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700 11 F :fxxx -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213 12 F :fxyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213 13 F :fxzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231 14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262 15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262 16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236 Orbital 8 9 10 11 1 F :px -0.1669 0.1747 0.0000 5.3310 2 F :px 0.3066 -0.0912 -0.0000 -2.5380 3 F :px -1.6942 -0.3029 -0.0000 -5.8784 4 F :px 0.1966 -0.0130 -0.0000 -1.0779 5 F :dxz -0.1426 0.0285 0.0000 0.0067 6 F :dxz -0.0557 -0.1574 -0.0000 -0.1699 7 F :dxz 0.4317 0.0205 -0.0000 -0.0079 8 F :fxxx 0.0196 0.0136 0.0001 0.0570 9 F :fxyy 0.0196 0.0136 -0.0004 0.0570 10 F :fxzz 0.0161 -0.0100 0.0000 0.0073 11 F :fxxx 0.2556 0.0336 -0.0007 0.5681 12 F :fxyy 0.2556 0.0336 0.0022 0.5681 13 F :fxzz 0.2775 0.0165 0.0000 0.5908 14 F :g500 -0.0897 0.1799 -0.1443 0.0166 15 F :g500 -0.0897 0.1799 0.4330 0.0166 16 F :g500 -0.0934 -0.2001 0.0000 0.0263 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 0.0000 0.5722 2 F :py -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538 3 F :py -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395 4 F :py -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734 5 F :dyz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397 6 F :dyz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102 7 F :dyz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424 8 F :fxxy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723 9 F :fyyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723 10 F :fyzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700 11 F :fxxy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213 12 F :fyyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213 13 F :fyzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231 14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262 15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262 16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236 Orbital 8 9 10 11 1 F :py -0.1669 0.1747 0.0000 5.3310 2 F :py 0.3066 -0.0912 -0.0000 -2.5380 3 F :py -1.6942 -0.3029 -0.0000 -5.8784 4 F :py 0.1966 -0.0130 -0.0000 -1.0779 5 F :dyz -0.1426 0.0285 0.0000 0.0067 6 F :dyz -0.0557 -0.1574 -0.0000 -0.1699 7 F :dyz 0.4317 0.0205 -0.0000 -0.0079 8 F :fxxy 0.0196 0.0136 -0.0004 0.0570 9 F :fyyy 0.0196 0.0136 0.0001 0.0570 10 F :fyzz 0.0161 -0.0100 0.0000 0.0073 11 F :fxxy 0.2556 0.0336 0.0022 0.5681 12 F :fyyy 0.2556 0.0336 -0.0007 0.5681 13 F :fyzz 0.2775 0.0165 0.0000 0.5908 14 F :g500 -0.0897 0.1799 0.4330 0.0166 15 F :g500 -0.0897 0.1799 -0.1443 0.0166 16 F :g500 -0.0934 -0.2001 0.0000 0.0263 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 -0.0094 -0.1484 -0.0002 -0.0000 -0.1792 0.0358 2 F :dxy 0.0575 -0.0087 -0.0406 0.0287 0.0000 3.9691 -0.6356 3 F :dxy 0.7242 -0.0159 0.4786 -0.0121 -0.0000 0.1054 -0.0345 4 F :fxyz 0.0023 0.0704 -0.0033 0.0117 0.0000 0.1199 0.8024 5 F :fxyz -0.0176 -0.7222 0.0689 0.0107 -0.0000 -0.0430 -0.3327 6 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 -0.2041 -0.5013 0.0829 7 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 0.2041 -0.5013 0.0829 8 F :g500 -0.0141 -0.0008 -0.0972 0.4595 -0.0000 -0.5085 0.0723 Orbital 8 1 F :dxy -3.7859 2 F :dxy 15.3311 3 F :dxy -0.4362 6 F :g500 -1.6356 7 F :g500 -1.6356 8 F :g500 -1.6345 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0017 0.0486 0.0835 0.0000 0.1387 2 F :s 0.0039 0.7061 -0.1469 0.0227 0.1304 0.0000 0.8312 3 F :s -0.0001 0.0104 -0.0189 -0.4870 -0.9724 0.0000 -1.3841 4 F :s -0.0015 -0.0026 0.0168 0.1522 -0.7943 -0.0000 1.7693 5 F :s -0.0016 -0.0038 -0.1130 1.2520 6.5544 -0.0000 1.3902 6 F :pz -0.0034 0.0604 0.7045 -0.3293 0.1401 -0.0000 0.5170 7 F :pz 0.0019 -0.0006 0.0307 0.3989 -0.4247 -0.0000 1.0476 8 F :pz 0.0018 -0.0062 -0.1495 -1.8950 1.8528 0.0000 -4.6241 9 F :pz 0.0007 -0.0065 0.2497 1.2648 -2.3502 0.0000 0.8505 10 F :dxx -0.0006 0.0021 -0.0014 -0.0185 -0.0293 -0.0032 -0.0459 11 F :dyy -0.0006 0.0021 -0.0014 -0.0185 -0.0293 0.0032 -0.0459 12 F :dzz -0.0001 0.0006 -0.0003 -0.0165 -0.0359 0.0000 -0.0424 13 F :dxx 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 -0.0347 -0.0849 14 F :dyy 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 0.0347 -0.0849 15 F :dzz -0.0008 0.0006 -0.0011 -0.0406 -0.0613 -0.0000 -0.1357 16 F :dxx 0.0001 0.0044 -0.0078 -0.2813 -0.8296 -0.3823 -0.6089 17 F :dyy 0.0001 0.0044 -0.0078 -0.2813 -0.8296 0.3823 -0.6089 18 F :dzz 0.0002 0.0007 -0.0005 -0.3292 -0.8003 -0.0000 -0.9602 19 F :fxxz -0.0001 -0.0000 0.0011 0.0100 -0.0068 0.0012 0.0228 20 F :fyyz -0.0001 -0.0000 0.0011 0.0100 -0.0068 -0.0012 0.0228 21 F :fzzz -0.0001 0.0001 0.0016 0.0093 -0.0072 -0.0000 0.0229 22 F :fxxz -0.0001 0.0003 0.0174 0.1953 -0.1897 -0.0075 0.5018 23 F :fyyz -0.0001 0.0003 0.0174 0.1953 -0.1897 0.0075 0.5018 24 F :fzzz -0.0001 0.0007 0.0177 0.1945 -0.1823 -0.0000 0.4968 25 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 0.0079 -0.0191 26 F :g500 -0.0003 0.0009 -0.0008 -0.0133 -0.0192 -0.0000 -0.0382 27 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 0.0078 -0.0278 28 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 -0.0079 -0.0191 29 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 -0.0078 -0.0278 30 F :g500 0.0000 0.0001 0.0001 -0.0041 -0.0139 0.0000 -0.0089 Orbital 8 9 10 11 12 1 F :s 0.1856 0.0708 0.0000 0.2848 0.0000 2 F :s 1.0510 0.4178 0.0000 0.5763 0.0000 3 F :s -2.0468 -0.9915 0.0000 -4.0787 0.0000 4 F :s 0.8445 1.6048 -0.0000 6.5593 -0.0000 5 F :s 7.2462 0.3816 -0.0000 2.2825 -0.0000 6 F :pz -0.1660 -0.2629 -0.0000 -0.3383 -0.0000 7 F :pz -0.6489 -2.2400 0.0000 0.7909 0.0000 8 F :pz 2.7027 8.6463 0.0000 -4.4627 0.0000 9 F :pz -1.8886 -0.1488 0.0000 0.4408 0.0000 10 F :dxx -0.0614 -0.0269 -0.0121 -0.1363 -0.0770 11 F :dyy -0.0614 -0.0269 0.0121 -0.1363 0.0770 12 F :dzz -0.0648 -0.0187 0.0000 -0.0934 -0.0000 13 F :dxx -0.1802 -0.0460 -0.0055 -0.3009 -0.0120 14 F :dyy -0.1802 -0.0460 0.0055 -0.3009 0.0120 15 F :dzz -0.0802 -0.1290 0.0000 -0.3236 0.0000 16 F :dxx -1.6208 -0.2107 0.0214 -1.0444 0.2724 17 F :dyy -1.6208 -0.2107 -0.0214 -1.0444 -0.2724 18 F :dzz -1.0304 -1.3286 0.0000 -1.1612 0.0000 19 F :fxxz -0.0090 -0.0251 -0.0304 0.0475 0.0053 20 F :fyyz -0.0090 -0.0251 0.0304 0.0475 -0.0053 21 F :fzzz -0.0111 -0.0252 0.0000 0.0491 -0.0000 22 F :fxxz -0.2910 -0.8960 0.3688 0.6894 -0.0758 23 F :fyyz -0.2910 -0.8960 -0.3688 0.6894 0.0758 24 F :fzzz -0.2695 -0.9330 -0.0000 0.6435 0.0000 25 F :g500 -0.0177 -0.0166 -0.0085 -0.0533 -0.0491 26 F :g500 -0.0354 -0.0332 0.0000 -0.1065 0.0000 27 F :g500 -0.0489 -0.0067 -0.0065 -0.0786 -0.0521 28 F :g500 -0.0177 -0.0166 0.0085 -0.0533 0.0491 29 F :g500 -0.0489 -0.0067 0.0065 -0.0786 0.0521 30 F :g500 -0.0326 0.0026 0.0000 -0.0253 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636 2 F :px -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435 3 F :px -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043 4 F :px 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882 5 F :dxz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555 6 F :dxz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052 7 F :dxz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336 8 F :fxxx 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655 9 F :fxyy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655 10 F :fxzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770 11 F :fxxx 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906 12 F :fxyy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906 13 F :fxzz 0.0011 0.2728 -0.2330 -0.7977 0.0000 0.7163 -0.9203 14 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339 15 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339 16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340 Orbital 8 9 10 11 1 F :px 0.0479 0.0000 0.1013 5.2958 2 F :px -0.3526 -0.0000 0.0142 -2.4367 3 F :px 1.5626 -0.0000 -0.4777 -6.0618 4 F :px 0.0486 -0.0000 0.0054 -1.0090 5 F :dxz 0.1404 0.0000 0.0157 -0.0139 6 F :dxz -0.0227 -0.0000 -0.2486 0.1843 7 F :dxz -0.7822 -0.0000 0.0892 0.0145 8 F :fxxx -0.0060 0.0011 0.0199 0.0448 9 F :fxyy -0.0060 -0.0033 0.0199 0.0448 10 F :fxzz -0.0296 0.0000 -0.0427 0.0297 11 F :fxxx -0.3013 -0.0003 0.0612 0.5939 12 F :fxyy -0.3013 0.0008 0.0612 0.5939 13 F :fxzz 0.1545 0.0000 0.0312 0.5922 14 F :g500 0.0831 -0.1444 -0.1393 -0.0210 15 F :g500 0.0831 0.4331 -0.1393 -0.0210 16 F :g500 0.0999 -0.0000 0.2414 -0.0245 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636 2 F :py -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435 3 F :py -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043 4 F :py 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882 5 F :dyz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555 6 F :dyz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052 7 F :dyz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336 8 F :fxxy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655 9 F :fyyy 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655 10 F :fyzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770 11 F :fxxy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906 12 F :fyyy 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906 13 F :fyzz 0.0011 0.2728 -0.2330 -0.7977 -0.0000 0.7163 -0.9203 14 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339 15 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339 16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340 Orbital 8 9 10 11 1 F :py 0.0479 0.0000 0.1013 5.2958 2 F :py -0.3526 -0.0000 0.0142 -2.4367 3 F :py 1.5626 -0.0000 -0.4777 -6.0618 4 F :py 0.0486 -0.0000 0.0054 -1.0090 5 F :dyz 0.1404 0.0000 0.0157 -0.0139 6 F :dyz -0.0227 -0.0000 -0.2486 0.1843 7 F :dyz -0.7822 -0.0000 0.0892 0.0145 8 F :fxxy -0.0060 -0.0033 0.0199 0.0448 9 F :fyyy -0.0060 0.0011 0.0199 0.0448 10 F :fyzz -0.0296 -0.0000 -0.0427 0.0297 11 F :fxxy -0.3013 0.0008 0.0612 0.5939 12 F :fyyy -0.3013 -0.0003 0.0612 0.5939 13 F :fyzz 0.1545 0.0000 0.0312 0.5922 14 F :g500 0.0831 0.4331 -0.1393 -0.0210 15 F :g500 0.0831 -0.1444 -0.1393 -0.0210 16 F :g500 0.0999 0.0000 0.2414 -0.0245 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0065 -0.0242 -0.1541 -0.0038 -0.0000 -0.1874 0.0490 2 F :dxy 0.0693 -0.0111 -0.0239 -0.0365 0.0000 3.9744 -0.8378 3 F :dxy 0.7645 0.0428 0.5449 0.0177 -0.0000 0.1236 -0.0497 4 F :fxyz -0.0024 -0.0608 0.0107 -0.0228 -0.0000 -0.1583 -0.8057 5 F :fxyz 0.0150 0.7376 -0.1517 -0.0059 0.0000 0.0631 0.3717 6 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 -0.2041 -0.5044 0.1101 7 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 0.2041 -0.5044 0.1101 8 F :g500 -0.0156 -0.0129 -0.1042 0.4660 -0.0000 -0.4999 0.0895 Orbital 8 1 F :dxy -3.7914 2 F :dxy 15.3433 3 F :dxy -0.4659 5 F :fxyz 0.0112 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6367 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.3912754163332011 Iter. 1: Coupled cluster CC2 energy : -199.3912296237728015 Iter. 2: Coupled cluster CC2 energy : -199.4024192705694247 Iter. 3: Coupled cluster CC2 energy : -199.4055307968376383 Iter. 4: Coupled cluster CC2 energy : -199.4054438869473245 Iter. 5: Coupled cluster CC2 energy : -199.4054199101469464 Iter. 6: Coupled cluster CC2 energy : -199.4054363526689713 Iter. 7: Coupled cluster CC2 energy : -199.4054367513439558 Iter. 8: Coupled cluster CC2 energy : -199.4054365540204969 Iter. 9: Coupled cluster CC2 energy : -199.4054365345035364 Iter. 10: Coupled cluster CC2 energy : -199.4054365413009293 CC2 energy converged to within 0.10D-07 is -199.405436541301 Final 2-norm of the CC vector function: 6.27605828D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7184163839 Total MP2 energy: -199.3912754163 Total CC2 energy: -199.4054365413 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** 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 0.8341494347 22.6983607574 2 0.8440016016 22.9664518551 3 0.8644106165 23.5218094016 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.571287106553200 @@ 1 2 -198.561434939694664 @@ 1 3 -198.541025924770452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0835 % Double Excitation Contribution : 8.9165 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.670544 | | 3 3 | 1 1 | 97 | | 0.670613 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.163537 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.163562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6739 % Double Excitation Contribution : 10.3261 % ||T1||/||T2|| : 2.9469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.394083 | | 2 2 | 1 1 | 82 | | -0.535276 | | 3 3 | 1 1 | 97 | | -0.535257 | | 6 6 | 1 1 | 168 | | 0.257182 | | 7 7 | 1 1 | 183 | | 0.257176 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.082980 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.082977 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.156854 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.156851 | | 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.065584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189393 Printed all double excitations greater than 0.064269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5419 % Double Excitation Contribution : 5.4581 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.857286 | | 6 6 | 1 1 | 168 | | -0.202781 | | 7 7 | 1 1 | 183 | | -0.202776 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.055306 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.081521 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.054361 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.054360 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.062432 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.062433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7954542219 21.6454104537 2 0.8215314476 22.3550078621 3 0.8278198969 22.5261252724 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.609982319395044 @@ 1 2 -198.583905093668079 @@ 1 3 -198.577616644357590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution (+/-): 0.9864 % / 1.4079 % ||T1||/||T2|| : 6.3848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.637130 | | 3 3 | 1 1 | 97 | | 0.637130 | | 5 5 | 1 2 | 140 | | 0.250863 | | 6 6 | 1 1 | 168 | | 0.202233 | | 7 7 | 1 1 | 183 | | 0.202233 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.055148 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.055148 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.068373 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.068373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6300 % Double Excitation Contribution (+/-): 1.3505 % / 2.0194 % ||T1||/||T2|| : 5.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.690200 | | 3 3 | 1 1 | 97 | | 0.690200 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.070737 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.070737 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.077771 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.077771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4475 % Double Excitation Contribution (+/-): 0.3906 % / 1.1619 % ||T1||/||T2|| : 7.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.616555 | | 5 5 | 1 2 | 140 | | -0.732210 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.051864 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.033233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024920 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0977691811 2.6604347496 2 0.7315083500 19.9053547637 3 0.7507166405 20.4280389387 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.307667360245318 @@ 2 2 -198.673928191337495 @@ 2 3 -198.654719900754003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3680 % Double Excitation Contribution : 6.6320 % ||T1||/||T2|| : 3.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.959190 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.198318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0370 % Double Excitation Contribution : 11.9630 % ||T1||/||T2|| : 2.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.735507 | | 5 6 | 2 1 | 112 | | 0.572776 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.167470 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.224284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.187656 Printed all double excitations greater than 0.069175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3470 % Double Excitation Contribution : 5.6530 % ||T1||/||T2|| : 4.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.603449 | | 5 6 | 2 1 | 112 | | 0.755095 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.111496 | | 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.052649 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.075029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047552 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0605759186 1.6483545946 2 0.7194105524 19.5761569453 3 0.7329889208 19.9456431442 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.344860622712446 @@ 2 2 -198.686025988927724 @@ 2 3 -198.672447620550287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.3385 % / 1.3660 % ||T1||/||T2|| : 7.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.982049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028441 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.083155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution (+/-): 1.2143 % / 1.8494 % ||T1||/||T2|| : 5.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.950126 | | 5 6 | 2 1 | 112 | | -0.214511 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.091870 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.099864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8284 % Double Excitation Contribution (+/-): 1.6726 % / 2.4990 % ||T1||/||T2|| : 4.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.955679 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.052663 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.097484 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.101975 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.062215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0977691811 2.6604347496 2 0.7315083500 19.9053547637 3 0.7507166405 20.4280389387 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.307667360245290 @@ 3 2 -198.673928191337495 @@ 3 3 -198.654719900754003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3680 % Double Excitation Contribution : 6.6320 % ||T1||/||T2|| : 3.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.959190 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.198318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0370 % Double Excitation Contribution : 11.9630 % ||T1||/||T2|| : 2.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.735507 | | 5 7 | 2 1 | 120 | | 0.572776 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.167470 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.224284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.187656 Printed all double excitations greater than 0.069175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3470 % Double Excitation Contribution : 5.6530 % ||T1||/||T2|| : 4.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.603449 | | 5 7 | 2 1 | 120 | | 0.755095 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.111496 | | 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.052649 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.075029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047552 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0605759186 1.6483545946 2 0.7194105524 19.5761569453 3 0.7329889208 19.9456431442 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.344860622712389 @@ 3 2 -198.686025988927724 @@ 3 3 -198.672447620550258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.3385 % / 1.3660 % ||T1||/||T2|| : 7.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.982049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.083155 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution (+/-): 1.2143 % / 1.8494 % ||T1||/||T2|| : 5.6249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.950126 | | 5 7 | 2 1 | 120 | | -0.214511 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.091870 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.099864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8284 % Double Excitation Contribution (+/-): 1.6726 % / 2.4990 % ||T1||/||T2|| : 4.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.955679 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.052663 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.097484 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.101975 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.062215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040849 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8341495324 22.6983634142 2 0.8353128984 22.7300202143 3 0.8966598524 24.3993557490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.571287008919910 @@ 4 2 -198.570123642887864 @@ 4 3 -198.508776688912377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5228 % Double Excitation Contribution : 9.4772 % ||T1||/||T2|| : 3.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.668511 | | 3 2 | 1 1 | 25 | | 0.668511 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.163046 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.163046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190287 Printed all double excitations greater than 0.061570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8167 % Double Excitation Contribution : 9.1833 % ||T1||/||T2|| : 3.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.670519 | | 3 2 | 1 1 | 25 | | 0.670519 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.162516 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.162516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190596 Printed all double excitations greater than 0.060608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8437 % Double Excitation Contribution : 7.1563 % ||T1||/||T2|| : 3.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.671723 | | 7 6 | 1 1 | 71 | | -0.671723 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.132728 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.132728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192711 Printed all double excitations greater than 0.053503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8215314476 22.3550078621 2 0.8351526485 22.7256595934 3 0.8976267675 24.4256668464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.583905093668506 @@ 4 2 -198.570283892758852 @@ 4 3 -198.507809773845480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6300 % Double Excitation Contribution (+/-): 1.3505 % / 2.0194 % ||T1||/||T2|| : 5.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690200 | | 3 2 | 1 1 | 25 | | 0.690200 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.070737 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.070737 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.077771 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.077771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9109 % Double Excitation Contribution (+/-): 1.6518 % / 2.4373 % ||T1||/||T2|| : 4.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.689157 | | 3 2 | 1 1 | 25 | | 0.689157 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.076197 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.076197 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.083465 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.083465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9251 % Double Excitation Contribution (+/-): 1.2052 % / 1.8697 % ||T1||/||T2|| : 5.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.688326 | | 7 6 | 1 1 | 71 | | -0.688326 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.063030 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.068533 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.063030 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.068533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035071 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685601646 12.7501706631 2 0.7734150525 21.0456941474 3 0.8214519017 22.3528433080 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.936876376748387 @@ 5 2 -198.632021488797847 @@ 5 3 -198.583984639569564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4531 % Double Excitation Contribution : 3.5469 % ||T1||/||T2|| : 5.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.228700 | | 3 7 | 1 1 | 184 | | 0.228700 | | 5 1 | 1 3 | 57 | | 0.908020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.038099 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.067380 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.052739 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.040508 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.040509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2491 % Double Excitation Contribution : 7.7509 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.677810 | | 3 7 | 1 1 | 184 | | -0.677810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.140409 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.140409 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073937 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5172 % Double Excitation Contribution : 9.4828 % ||T1||/||T2|| : 3.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.587779 | | 3 7 | 1 1 | 184 | | 0.587781 | | 5 1 | 1 3 | 57 | | -0.222004 | | 5 1 | 2 3 | 58 | | -0.302411 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.149157 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.149156 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068899 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068900 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068852 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190281 Printed all double excitations greater than 0.061588 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1254379091 3.4133391394 2 0.7419098600 20.1883942485 3 0.7616615938 20.7258662673 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.279998632184970 @@ 5 2 -198.663526681340613 @@ 5 3 -198.643774947485070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5144 % Double Excitation Contribution (+/-): 0.1199 % / 0.3657 % ||T1||/||T2|| : 14.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.016160 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.014584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4007 % Double Excitation Contribution (+/-): 1.1400 % / 1.4594 % ||T1||/||T2|| : 6.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.684209 | | 3 7 | 1 1 | 184 | | 0.684229 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.066552 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.066554 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.059437 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.059440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9897 % Double Excitation Contribution (+/-): 1.2029 % / 1.8074 % ||T1||/||T2|| : 5.6762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693383 | | 3 7 | 1 1 | 184 | | -0.693418 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.069527 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.069531 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.063998 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.064000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034700 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657133867 4.5092906337 2 0.6719515271 18.2847311748 3 0.8050949644 21.9077484021 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.239723154620151 @@ 6 2 -198.733485014185874 @@ 6 3 -198.600341576888582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8718 % Double Excitation Contribution : 8.1282 % ||T1||/||T2|| : 3.3620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.951939 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.227346 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191700 Printed all double excitations greater than 0.057020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8861 % Double Excitation Contribution : 8.1139 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.951022 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.196988 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.071337 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.063534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4885 % Double Excitation Contribution : 9.5115 % ||T1||/||T2|| : 3.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 47 | | 0.942767 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | -0.067620 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.216627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190251 Printed all double excitations greater than 0.061682 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** 3 8.83580532D-01 1.17793974D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.13839099 2 0.66052391 3 0.88358053 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01177940 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382780526 3.7627372160 2 0.6602622278 17.9666491590 3 0.7962621811 21.6673961412 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.267158488742496 @@ 6 2 -198.745174313537746 @@ 6 3 -198.609174360222283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0772 % Double Excitation Contribution (+/-): 0.3224 % / 1.6004 % ||T1||/||T2|| : 7.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.981543 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.094004 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 1.2629 % / 1.8854 % ||T1||/||T2|| : 5.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.974434 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.096896 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.089412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9469 % Double Excitation Contribution (+/-): 1.6037 % / 2.4495 % ||T1||/||T2|| : 4.8654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 47 | | 0.970160 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | -0.041541 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.104337 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.110432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040265 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657133867 4.5092906337 2 0.6719515271 18.2847311748 3 0.8050949644 21.9077484021 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.239723154620151 @@ 7 2 -198.733485014185845 @@ 7 3 -198.600341576888582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8718 % Double Excitation Contribution : 8.1282 % ||T1||/||T2|| : 3.3620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.951939 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.227346 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.057576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191700 Printed all double excitations greater than 0.057020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8861 % Double Excitation Contribution : 8.1139 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.951022 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.196988 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.071337 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.063534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4885 % Double Excitation Contribution : 9.5115 % ||T1||/||T2|| : 3.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 55 | | 0.942767 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | -0.067620 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.216627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.190251 Printed all double excitations greater than 0.061682 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** 3 8.83580532D-01 1.17793974D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.13839099 2 0.66052391 3 0.88358053 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01177940 ==== 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 0.1382780511 3.7627371766 2 0.6602622232 17.9666490352 3 0.7962621972 21.6673965811 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.267158490188564 @@ 7 2 -198.745174318087066 @@ 7 3 -198.609174344057294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0772 % Double Excitation Contribution (+/-): 0.3224 % / 1.6004 % ||T1||/||T2|| : 7.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.981543 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.094004 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 1.2629 % / 1.8854 % ||T1||/||T2|| : 5.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.974434 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.096896 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.089412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9469 % Double Excitation Contribution (+/-): 1.6037 % / 2.4495 % ||T1||/||T2|| : 4.8654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 55 | | 0.970160 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | -0.041541 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.104337 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.110432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040265 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7734151152 21.0456958536 2 0.7747569266 21.0822083996 3 0.9561195882 26.0173374644 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.632021426096571 @@ 8 2 -198.630679614679195 @@ 8 3 -198.449316953128033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2491 % Double Excitation Contribution : 7.7509 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.677935 | | 3 6 | 1 1 | 71 | | 0.677684 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.140381 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.140435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4103 % Double Excitation Contribution : 7.5897 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.678279 | | 3 6 | 1 1 | 71 | | -0.678270 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.140485 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.140486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1832 % Double Excitation Contribution : 8.8168 % ||T1||/||T2|| : 3.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | -0.672096 | | 7 2 | 1 1 | 25 | | -0.672705 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.156707 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.156559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059386 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7616625126 20.7258912687 2 0.7748706703 21.0853035231 3 0.9465935196 25.7581199523 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.643774028698999 @@ 8 2 -198.630565870982821 @@ 8 3 -198.458843021707878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9898 % Double Excitation Contribution (+/-): 1.2029 % / 1.8074 % ||T1||/||T2|| : 5.6763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.693410 | | 3 6 | 1 1 | 71 | | 0.693391 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069527 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069530 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.063997 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.063999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6926 % Double Excitation Contribution (+/-): 1.3175 % / 1.9899 % ||T1||/||T2|| : 5.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.693849 | | 3 6 | 1 1 | 71 | | -0.693815 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.071844 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.071848 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.066202 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.066205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0564 % Double Excitation Contribution (+/-): 1.6100 % / 2.3337 % ||T1||/||T2|| : 4.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.691203 | | 7 2 | 1 1 | 25 | | 0.691318 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.073901 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.081100 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.073886 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.081084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4054365413009293 Iter. 1: Coupled cluster CCSD energy : -199.3699527573777459 Iter. 2: Coupled cluster CCSD energy : -199.3818945242948359 Iter. 3: Coupled cluster CCSD energy : -199.3894299207680660 Iter. 4: Coupled cluster CCSD energy : -199.3901132230852511 Iter. 5: Coupled cluster CCSD energy : -199.3902771399061749 Iter. 6: Coupled cluster CCSD energy : -199.3903057480937946 Iter. 7: Coupled cluster CCSD energy : -199.3902908325522674 Iter. 8: Coupled cluster CCSD energy : -199.3902763340845183 Iter. 9: Coupled cluster CCSD energy : -199.3902722539928334 Iter. 10: Coupled cluster CCSD energy : -199.3902715734847391 Iter. 11: Coupled cluster CCSD energy : -199.3902706943353564 Iter. 12: Coupled cluster CCSD energy : -199.3902708785464881 Iter. 13: Coupled cluster CCSD energy : -199.3902708334179295 Iter. 14: Coupled cluster CCSD energy : -199.3902708469518643 Iter. 15: Coupled cluster CCSD energy : -199.3902708465999467 CCSD energy converged to within 0.10D-07 is -199.390270846600 Final 2-norm of the CC vector function: 1.74857921D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7184163839 Total RSTAR energy: -199.4054365413 Total CCSD energy: -199.3902708466 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3326771527 9.0526058213 2 0.3359383065 9.1413463295 3 0.6975711910 18.9818776908 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.057593693850379 @@ 1 2 -199.054332540081617 @@ 1 3 -198.692699655648994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1325 % Double Excitation Contribution : 99.8675 % ||T1||/||T2|| : 0.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.016374 | | 3 3 | 1 1 | 97 | | -0.016374 | | 6 6 | 1 1 | 168 | | -0.017303 | | 7 7 | 1 1 | 183 | | 0.017303 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.559727 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.559727 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.399142 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.399142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.007280 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1853 % Double Excitation Contribution : 99.8147 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.016560 | | 3 3 | 1 1 | 97 | | 0.016560 | | 5 5 | 1 2 | 140 | | 0.021654 | | 6 6 | 1 1 | 168 | | -0.017695 | | 7 7 | 1 1 | 183 | | -0.017695 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.553136 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553136 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407631 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.008609 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9733 % Double Excitation Contribution : 78.0267 % ||T1||/||T2|| : 0.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.159770 | | 1 1 | 4 3 | 58 | | -0.115983 | | 5 5 | 1 2 | 140 | | -0.402739 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.805325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.093751 Printed all double excitations greater than 0.176665 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8026915536 21.8423482681 2 0.8185271689 22.2732572783 3 0.8428507901 22.9351366815 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.587579292962971 @@ 1 2 -198.571743677735725 @@ 1 3 -198.547420056482736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0261 % Double Excitation Contribution (+/-): 0.3345 % / 1.6394 % ||T1||/||T2|| : 7.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.500290 | | 3 3 | 1 1 | 97 | | 0.500290 | | 5 5 | 1 2 | 140 | | 0.531951 | | 6 6 | 1 1 | 168 | | 0.287471 | | 7 7 | 1 1 | 183 | | 0.287471 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.028134 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.028134 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.051736 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050970 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution (+/-): 0.3397 % / 1.7013 % ||T1||/||T2|| : 6.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.612035 | | 2 2 | 1 1 | 82 | | 0.309042 | | 3 3 | 1 1 | 97 | | 0.309042 | | 5 5 | 1 2 | 140 | | -0.574746 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.068907 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.049487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0487 % Double Excitation Contribution (+/-): 0.3581 % / 1.5932 % ||T1||/||T2|| : 7.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.636841 | | 3 3 | 1 1 | 97 | | 0.636841 | | 6 6 | 1 1 | 168 | | -0.284331 | | 7 7 | 1 1 | 183 | | 0.284331 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.031093 | | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.032480 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.031093 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.032480 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.059248 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.059248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0894068447 2.4328840010 2 0.7011232012 19.0785328062 3 0.7658915677 20.8409697126 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.300864001940283 @@ 2 2 -198.689147645405228 @@ 2 3 -198.624379278873221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0348 % Double Excitation Contribution : 10.9652 % ||T1||/||T2|| : 2.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.936012 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.290263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.188717 Printed all double excitations greater than 0.066227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0541 % Double Excitation Contribution : 88.9459 % ||T1||/||T2|| : 0.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.127427 | | 5 6 | 1 1 | 111 | | 0.266703 | | 5 6 | 2 1 | 112 | | -0.113544 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.898520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.066496 Printed all double excitations greater than 0.188622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5550 % Double Excitation Contribution : 5.4450 % ||T1||/||T2|| : 4.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.704336 | | 5 6 | 2 1 | 112 | | 0.664104 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.065051 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.095357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046669 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0557736862 1.5176792038 2 0.6357773721 17.3003823447 3 0.7336878058 19.9646607743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.334497160405959 @@ 2 2 -198.754493474480768 @@ 2 3 -198.656583040782550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7070 % Double Excitation Contribution (+/-): 0.1746 % / 2.1184 % ||T1||/||T2|| : 6.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.978102 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.118695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4589 % Double Excitation Contribution (+/-): 3.2039 % / 74.3372 % ||T1||/||T2|| : 0.5382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.220749 | | 1 2 | 4 1 | 49 | | -0.115090 | | 5 6 | 1 1 | 111 | | 0.361773 | | 5 6 | 2 1 | 112 | | -0.103908 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.824555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.094782 Printed all double excitations greater than 0.176115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9479 % Double Excitation Contribution (+/-): 0.3395 % / 1.7126 % ||T1||/||T2|| : 6.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.743316 | | 5 6 | 2 1 | 112 | | -0.640113 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.029563 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.048079 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.039882 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.035408 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.051513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028651 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0894068447 2.4328840010 2 0.7011232012 19.0785328062 3 0.7658915677 20.8409697126 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.300864001940255 @@ 3 2 -198.689147645405200 @@ 3 3 -198.624379278873192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0348 % Double Excitation Contribution : 10.9652 % ||T1||/||T2|| : 2.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.936012 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.290263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.188717 Printed all double excitations greater than 0.066227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0541 % Double Excitation Contribution : 88.9459 % ||T1||/||T2|| : 0.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.127427 | | 5 7 | 1 1 | 119 | | 0.266703 | | 5 7 | 2 1 | 120 | | -0.113544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.898520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.066496 Printed all double excitations greater than 0.188622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5550 % Double Excitation Contribution : 5.4450 % ||T1||/||T2|| : 4.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.704336 | | 5 7 | 2 1 | 120 | | 0.664104 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.065051 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.095357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046669 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0557736862 1.5176792038 2 0.6357773721 17.3003823447 3 0.7336878058 19.9646607743 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.334497160405931 @@ 3 2 -198.754493474480768 @@ 3 3 -198.656583040782550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7070 % Double Excitation Contribution (+/-): 0.1746 % / 2.1184 % ||T1||/||T2|| : 6.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.978102 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.118695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4589 % Double Excitation Contribution (+/-): 3.2039 % / 74.3372 % ||T1||/||T2|| : 0.5382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.220749 | | 1 3 | 4 1 | 57 | | -0.115090 | | 5 7 | 1 1 | 119 | | 0.361773 | | 5 7 | 2 1 | 120 | | -0.103908 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.824555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.094782 Printed all double excitations greater than 0.176115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9479 % Double Excitation Contribution (+/-): 0.3395 % / 1.7126 % ||T1||/||T2|| : 6.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.743316 | | 5 7 | 2 1 | 120 | | -0.640113 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.029563 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.048079 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.039882 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.035408 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.051513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028651 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3326774547 9.0526140392 2 0.8193015480 22.2943292065 3 0.8661610855 23.5694420864 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.057593391851555 @@ 4 2 -198.570969298597163 @@ 4 3 -198.524109761058185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0681 % Double Excitation Contribution : 99.9319 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.011737 | | 3 2 | 1 1 | 25 | | -0.011737 | | 6 7 | 1 1 | 86 | | 0.012400 | | 7 6 | 1 1 | 71 | | 0.012400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.802445 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.572201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005218 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5584 % Double Excitation Contribution : 94.4416 % ||T1||/||T2|| : 0.2426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.148733 | | 3 2 | 1 1 | 25 | | -0.148733 | | 6 7 | 1 1 | 86 | | -0.072998 | | 7 6 | 1 1 | 71 | | -0.072998 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.531927 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.756776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.047152 Printed all double excitations greater than 0.194362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4719 % Double Excitation Contribution : 6.5281 % ||T1||/||T2|| : 3.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.643194 | | 3 2 | 1 1 | 25 | | 0.643194 | | 6 7 | 1 1 | 86 | | -0.226287 | | 7 6 | 1 1 | 71 | | 0.226287 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059035 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.059035 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.123330 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.123330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051100 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3276057129 8.9146049239 2 0.7392757737 20.1167171153 3 0.8428507901 22.9351366815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.062665133670237 @@ 4 2 -198.650995072900059 @@ 4 3 -198.547420056482736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2580 % Double Excitation Contribution (+/-): 0.0838 % / 99.6582 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.021466 | | 3 2 | 1 1 | 25 | | -0.021466 | | 6 7 | 1 1 | 86 | | -0.025158 | | 7 6 | 1 1 | 71 | | 0.025158 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.821437 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.541571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010159 Printed all double excitations greater than 0.199742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9504 % Double Excitation Contribution (+/-): 0.1043 % / 95.9453 % ||T1||/||T2|| : 0.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.121317 | | 3 2 | 1 1 | 25 | | -0.121317 | | 6 7 | 1 1 | 86 | | 0.065922 | | 7 6 | 1 1 | 71 | | -0.065922 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.506472 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.785196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.039751 Printed all double excitations greater than 0.196010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0487 % Double Excitation Contribution (+/-): 0.3581 % / 1.5932 % ||T1||/||T2|| : 7.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.636841 | | 3 2 | 1 1 | 25 | | 0.636841 | | 6 7 | 1 1 | 86 | | 0.284331 | | 7 6 | 1 1 | 71 | | 0.284331 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.031093 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.032480 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.031093 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.032480 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.059248 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.059248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027938 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4662726429 12.6879240327 2 0.7984488528 21.7268985053 3 0.8126462948 22.1132305545 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.923998203695533 @@ 5 2 -198.591821993810044 @@ 5 3 -198.577624551804973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8848 % Double Excitation Contribution : 6.1152 % ||T1||/||T2|| : 3.9182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.219634 | | 3 7 | 1 1 | 184 | | 0.219634 | | 5 1 | 1 3 | 57 | | 0.895846 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.057596 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102768 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.060649 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.090795 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.090795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193788 Printed all double excitations greater than 0.049458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5426 % Double Excitation Contribution : 32.4574 % ||T1||/||T2|| : 1.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.572642 | | 3 7 | 1 1 | 184 | | -0.572642 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.357058 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.357058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.164369 Printed all double excitations greater than 0.113943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4228 % Double Excitation Contribution : 42.5772 % ||T1||/||T2|| : 1.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.531900 | | 3 7 | 1 1 | 184 | | -0.531900 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.420630 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.420630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.151556 Printed all double excitations greater than 0.130502 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1050995960 2.8599054879 2 0.3454860899 9.4011547308 3 0.3467544328 9.4356680961 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.285171250570926 @@ 5 2 -199.044784756723942 @@ 5 3 -199.043516413849602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.1083 % / 0.3981 % ||T1||/||T2|| : 14.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984575 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003087 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008202 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008527 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008357 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008772 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004042 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005416 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005310 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007889 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003724 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007889 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003724 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011288 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006553 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008732 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003860 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004355 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004355 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006958 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003668 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009365 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010984 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004573 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006522 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003123 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003594 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004464 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003424 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003051 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003483 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004390 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.002906 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003611 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006098 | | 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.002970 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003611 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006098 | | 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.002970 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003051 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003483 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004390 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.002906 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004375 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002874 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008635 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004640 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.002904 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003862 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003196 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004139 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003276 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004640 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.002904 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003862 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003196 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004139 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003276 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003149 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | -0.003007 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003647 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003088 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003288 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003492 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004893 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003361 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004486 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004000 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005315 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003628 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (-) 33351 | -0.002878 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003298 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004196 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003893 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004405 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007231 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003492 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004893 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003361 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004486 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004000 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005315 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003628 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (-) 36306 | -0.002878 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003288 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003298 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004196 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004405 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007231 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003893 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006709 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003690 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004371 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003583 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008270 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003880 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003352 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004318 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003025 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004279 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.002879 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006709 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003690 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004371 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003583 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008270 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003880 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003352 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004318 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003025 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004279 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.002879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3296 % Double Excitation Contribution (+/-): 0.0803 % / 99.5901 % ||T1||/||T2|| : 0.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.033268 | | 3 7 | 1 1 | 184 | | 0.033268 | | 6 2 | 1 1 | 85 | | 0.018638 | | 7 3 | 1 1 | 100 | | -0.018638 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696388 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.011483 Printed all double excitations greater than 0.199670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4324 % Double Excitation Contribution (+/-): 0.0786 % / 99.4890 % ||T1||/||T2|| : 0.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.033781 | | 3 7 | 1 1 | 184 | | -0.033781 | | 5 1 | 1 2 | 29 | | -0.014326 | | 5 1 | 1 3 | 57 | | -0.027274 | | 6 2 | 1 1 | 85 | | 0.018499 | | 7 3 | 1 1 | 100 | | 0.018499 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695982 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.013152 Printed all double excitations greater than 0.199567 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449495125 3.9442768752 2 0.6447081647 17.5434015732 3 0.7071666804 19.2429842403 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.245321334118955 @@ 6 2 -198.745562681889623 @@ 6 3 -198.683104166220545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4919 % Double Excitation Contribution : 16.5081 % ||T1||/||T2|| : 2.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.906735 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.370097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.182748 Printed all double excitations greater than 0.081260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4394 % Double Excitation Contribution : 83.5606 % ||T1||/||T2|| : 0.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.136751 | | 5 2 | 1 1 | 46 | | 0.362067 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.868240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.081091 Printed all double excitations greater than 0.182823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3191 % Double Excitation Contribution : 6.6809 % ||T1||/||T2|| : 3.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.947492 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.152128 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.064223 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.056944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051695 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279074443 3.4805386094 2 0.5685384397 15.4707179199 3 0.6893539829 18.7582760862 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.262363402328958 @@ 6 2 -198.821732406935183 @@ 6 3 -198.700916863669363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6864 % Double Excitation Contribution (+/-): 0.1425 % / 3.1711 % ||T1||/||T2|| : 5.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.973584 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.156812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6334 % Double Excitation Contribution (+/-): 2.1570 % / 65.2096 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.228413 | | 1 6 | 4 1 | 115 | | -0.118690 | | 5 2 | 1 1 | 46 | | 0.485910 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.768663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.114251 Printed all double excitations greater than 0.164154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8938 % Double Excitation Contribution (+/-): 0.4810 % / 1.6252 % ||T1||/||T2|| : 6.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.957100 | | 5 2 | 2 1 | 47 | | 0.214209 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.074953 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.033293 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.048593 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.033310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449495125 3.9442768752 2 0.6447081647 17.5434015732 3 0.7071666804 19.2429842403 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.245321334118927 @@ 7 2 -198.745562681889595 @@ 7 3 -198.683104166220545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4919 % Double Excitation Contribution : 16.5081 % ||T1||/||T2|| : 2.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.906735 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.370097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.182748 Printed all double excitations greater than 0.081260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4394 % Double Excitation Contribution : 83.5606 % ||T1||/||T2|| : 0.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.136751 | | 5 3 | 1 1 | 54 | | 0.362067 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.868240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.081091 Printed all double excitations greater than 0.182823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3191 % Double Excitation Contribution : 6.6809 % ||T1||/||T2|| : 3.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.947492 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.152128 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.064223 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.056944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051695 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279074443 3.4805386094 2 0.5685384397 15.4707179198 3 0.6893539829 18.7582760862 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.262363402328532 @@ 7 2 -198.821732406936434 @@ 7 3 -198.700916863668880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6864 % Double Excitation Contribution (+/-): 0.1425 % / 3.1711 % ||T1||/||T2|| : 5.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.973584 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.156812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6334 % Double Excitation Contribution (+/-): 2.1570 % / 65.2096 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.228413 | | 1 7 | 4 1 | 123 | | -0.118690 | | 5 3 | 1 1 | 54 | | 0.485910 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.768663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.114251 Printed all double excitations greater than 0.164154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8938 % Double Excitation Contribution (+/-): 0.4810 % / 1.6252 % ||T1||/||T2|| : 6.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.957100 | | 5 3 | 2 1 | 55 | | 0.214209 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.074953 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.033293 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.048593 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.033310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3437029892 9.3526340925 2 0.7984486868 21.7268939894 3 0.8061591895 21.9367074389 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.046567857428329 @@ 8 2 -198.591822159765343 @@ 8 3 -198.584111657134429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0823 % Double Excitation Contribution : 99.9177 % ||T1||/||T2|| : 0.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.016531 | | 3 6 | 1 1 | 71 | | 0.016531 | | 6 3 | 1 1 | 40 | | 0.009472 | | 7 2 | 1 1 | 25 | | -0.009472 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697483 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.005736 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5426 % Double Excitation Contribution : 32.4574 % ||T1||/||T2|| : 1.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.572641 | | 3 6 | 1 1 | 71 | | 0.572641 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.357057 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.357057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.164369 Printed all double excitations greater than 0.113943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2358 % Double Excitation Contribution : 5.7642 % ||T1||/||T2|| : 4.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.678272 | | 3 6 | 1 1 | 71 | | -0.678272 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.113082 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.113082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048017 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3454862374 9.4011587451 2 0.7214474822 19.6315846253 3 0.7882071174 21.4482067073 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.044784609199922 @@ 8 2 -198.668823364404773 @@ 8 3 -198.602063729247675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3296 % Double Excitation Contribution (+/-): 0.0801 % / 99.5902 % ||T1||/||T2|| : 0.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.033264 | | 3 6 | 1 1 | 71 | | -0.033264 | | 6 3 | 1 1 | 40 | | 0.018637 | | 7 2 | 1 1 | 25 | | 0.018637 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696388 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.011482 Printed all double excitations greater than 0.199670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1483 % Double Excitation Contribution (+/-): 0.1127 % / 93.7391 % ||T1||/||T2|| : 0.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.163124 | | 3 6 | 1 1 | 71 | | 0.163124 | | 6 3 | 1 1 | 40 | | -0.057873 | | 7 2 | 1 1 | 25 | | 0.057873 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.652042 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.652042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.049591 Printed all double excitations greater than 0.193754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1405 % Double Excitation Contribution (+/-): 0.4404 % / 1.4191 % ||T1||/||T2|| : 7.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.685770 | | 3 6 | 1 1 | 71 | | 0.685770 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.056674 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.056674 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035842 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027273 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.3902708465999467 Iter. 1: Coupled cluster CC3 energy : -199.4201701623093470 Iter. 2: Coupled cluster CC3 energy : -199.4170744937213726 Iter. 3: Coupled cluster CC3 energy : -199.4203218753991109 Iter. 4: Coupled cluster CC3 energy : -199.4206967479933610 Iter. 5: Coupled cluster CC3 energy : -199.4206531393070634 Iter. 6: Coupled cluster CC3 energy : -199.4206824220084684 Iter. 7: Coupled cluster CC3 energy : -199.4206787642726226 Iter. 8: Coupled cluster CC3 energy : -199.4206679496667505 Iter. 9: Coupled cluster CC3 energy : -199.4206717574618324 Iter. 10: Coupled cluster CC3 energy : -199.4206701983686116 Iter. 11: Coupled cluster CC3 energy : -199.4206715638508456 Iter. 12: Coupled cluster CC3 energy : -199.4206716165454054 Iter. 13: Coupled cluster CC3 energy : -199.4206717119007806 Iter. 14: Coupled cluster CC3 energy : -199.4206714965706624 Iter. 15: Coupled cluster CC3 energy : -199.4206715514270343 Iter. 16: Coupled cluster CC3 energy : -199.4206716006030433 Iter. 17: Coupled cluster CC3 energy : -199.4206716180870842 Iter. 18: Coupled cluster CC3 energy : -199.4206716184410766 CC3 energy converged to within 0.10D-07 is -199.420671618441 Final 2-norm of the CC vector function: 3.54451014D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7184163839 Total RSTAR energy: -199.3902708466 Total CC3 energy: -199.4206716184 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.697571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1734902325 4.7209093745 2 0.1795206676 4.8850058601 3 0.5554740711 15.1152183682 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.247181385895033 @@ 1 2 -199.241150950824846 @@ 1 3 -198.865197547310999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0664 % Double Excitation Contribution : 99.9336 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010238 | | 3 3 | 1 1 | 97 | | -0.010238 | | 6 6 | 1 1 | 168 | | -0.012069 | | 7 7 | 1 1 | 183 | | 0.012069 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.578522 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.578522 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.370923 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.370923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.005155 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1004 % Double Excitation Contribution : 99.8996 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010795 | | 3 3 | 1 1 | 97 | | 0.010795 | | 5 5 | 1 2 | 140 | | 0.016913 | | 6 6 | 1 1 | 168 | | -0.012333 | | 7 7 | 1 1 | 183 | | -0.012333 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.563048 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.563048 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.393155 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.393155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.006336 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5064 % Double Excitation Contribution : 90.4936 % ||T1||/||T2|| : 0.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.103586 | | 1 1 | 4 3 | 58 | | -0.087409 | | 5 5 | 1 2 | 140 | | -0.262450 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.199389 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.199389 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.729086 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.320284 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.320284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.061665 Printed all double excitations greater than 0.190256 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= 0.555474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177710 4.835726 2 0.183564 4.995041 3 0.561393 15.276272 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= 0.561393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177539 4.831089 2 0.183402 4.990626 3 0.561159 15.269921 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= 0.561159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177546 4.831268 2 0.183408 4.990798 3 0.561167 15.270131 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.859504596586646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0682 % Double Excitation Contribution : 99.9318 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010437 | | 3 3 | 1 1 | 97 | | -0.010437 | | 6 6 | 1 1 | 168 | | -0.012244 | | 7 7 | 1 1 | 183 | | 0.012244 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.577056 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.577056 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.372924 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.372924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.005221 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1020 % Double Excitation Contribution : 99.8980 % ||T1||/||T2|| : 0.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010987 | | 3 3 | 1 1 | 97 | | 0.010987 | | 5 5 | 1 2 | 140 | | 0.016911 | | 6 6 | 1 1 | 168 | | -0.012498 | | 7 7 | 1 1 | 183 | | -0.012498 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.562163 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.562163 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.394199 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.394199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.006389 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8611 % Double Excitation Contribution : 90.1389 % ||T1||/||T2|| : 0.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.106640 | | 1 1 | 4 3 | 58 | | -0.089247 | | 5 5 | 1 2 | 140 | | -0.266820 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.191880 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.191880 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.740142 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.308617 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.308617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.062805 Printed all double excitations greater than 0.189883 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= 0.183408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187557 5.103698 2 0.193059 5.253389 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= 0.193059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187320 5.097248 2 0.192830 5.247182 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= 0.192830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187326 5.097397 2 0.192836 5.247327 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.227835904305067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0722 % Double Excitation Contribution : 99.9278 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010887 | | 3 3 | 1 1 | 97 | | -0.010887 | | 6 6 | 1 1 | 168 | | -0.012650 | | 7 7 | 1 1 | 183 | | 0.012650 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574013 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.574013 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.377011 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.005375 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1062 % Double Excitation Contribution : 99.8938 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.011428 | | 3 3 | 1 1 | 97 | | 0.011428 | | 5 5 | 1 2 | 140 | | 0.016964 | | 6 6 | 1 1 | 168 | | -0.012881 | | 7 7 | 1 1 | 183 | | -0.012881 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.560284 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.560284 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.396393 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.396393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.006519 Printed all double excitations greater than 0.199894 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187460 5.101040 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187457 5.100952 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.233215065939191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0723 % Double Excitation Contribution : 99.9277 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010895 | | 3 3 | 1 1 | 97 | | -0.010895 | | 6 6 | 1 1 | 168 | | -0.012660 | | 7 7 | 1 1 | 183 | | 0.012660 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574006 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.574006 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.377020 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.005378 Printed all double excitations greater than 0.199928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.842851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7966638958 21.6783273561 2 0.8067786502 21.9535638218 3 0.8177625123 22.2524499144 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.624007722595451 @@ 1 2 -198.613892968284347 @@ 1 3 -198.602909106152197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3920 % Double Excitation Contribution (+/-): 3.2923 % / 7.3157 % ||T1||/||T2|| : 2.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.403151 | | 3 3 | 1 1 | 97 | | 0.403151 | | 5 5 | 1 2 | 140 | | 0.654413 | | 6 6 | 1 1 | 168 | | 0.222126 | | 7 7 | 1 1 | 183 | | 0.222126 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.118515 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.086969 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.118515 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.086969 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082156 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.106174 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.106174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.189095 Printed all double excitations greater than 0.065140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5518 % Double Excitation Contribution (+/-): 7.1909 % / 20.2573 % ||T1||/||T2|| : 1.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.199286 | | 2 2 | 1 1 | 82 | | 0.508122 | | 3 3 | 1 1 | 97 | | 0.508122 | | 6 6 | 1 1 | 168 | | 0.273314 | | 7 7 | 1 1 | 183 | | 0.273314 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.177891 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.206302 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.177891 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.206302 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.203042 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.203042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.170355 Printed all double excitations greater than 0.104782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6677 % Double Excitation Contribution (+/-): 2.5829 % / 6.7494 % ||T1||/||T2|| : 3.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.657867 | | 2 2 | 1 1 | 82 | | 0.226419 | | 3 3 | 1 1 | 97 | | 0.226419 | | 5 5 | 1 2 | 140 | | -0.564343 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.103343 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.082860 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.103343 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.082860 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.089642 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.066803 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.114885 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.114885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.190439 Printed all double excitations greater than 0.061098 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= 0.817763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.796908 21.684977 2 0.807272 21.966987 3 0.818047 22.260190 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= 0.818047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.796907 21.684933 2 0.807267 21.966858 3 0.818044 22.260119 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.602627259621414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2697 % Double Excitation Contribution (+/-): 2.9790 % / 6.7513 % ||T1||/||T2|| : 3.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.410323 | | 3 3 | 1 1 | 97 | | 0.410323 | | 5 5 | 1 2 | 140 | | 0.649887 | | 6 6 | 1 1 | 168 | | 0.226031 | | 7 7 | 1 1 | 183 | | 0.226031 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.112000 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.080521 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.112000 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.080521 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.081444 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063128 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063128 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.099260 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.099260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190021 Printed all double excitations greater than 0.062387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5544 % Double Excitation Contribution (+/-): 7.2320 % / 20.2136 % ||T1||/||T2|| : 1.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.222641 | | 2 2 | 1 1 | 82 | | 0.502164 | | 3 3 | 1 1 | 97 | | 0.502164 | | 6 6 | 1 1 | 168 | | 0.269687 | | 7 7 | 1 1 | 183 | | 0.269687 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.178333 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.206106 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.178333 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.206106 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.202794 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.202794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.170358 Printed all double excitations greater than 0.104777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9202 % Double Excitation Contribution (+/-): 2.8189 % / 7.2609 % ||T1||/||T2|| : 2.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.658781 | | 2 2 | 1 1 | 82 | | 0.220262 | | 3 3 | 1 1 | 97 | | 0.220262 | | 5 5 | 1 2 | 140 | | -0.563047 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.108810 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.088772 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.108810 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.088772 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.089431 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.066873 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.120930 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.120930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189653 Printed all double excitations greater than 0.063497 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= 0.807267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.797002 21.687537 2 0.807477 21.972580 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= 0.807477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.797002 21.687518 2 0.807475 21.972526 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.613196125398503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6105 % Double Excitation Contribution (+/-): 2.8509 % / 6.5386 % ||T1||/||T2|| : 3.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.413172 | | 3 3 | 1 1 | 97 | | 0.413172 | | 5 5 | 1 2 | 140 | | 0.647939 | | 6 6 | 1 1 | 168 | | 0.227615 | | 7 7 | 1 1 | 183 | | 0.227615 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.109232 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.077998 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.109232 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.077998 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.081165 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063305 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063305 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.096559 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.096559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6347 % Double Excitation Contribution (+/-): 7.2354 % / 20.1299 % ||T1||/||T2|| : 1.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.232446 | | 2 2 | 1 1 | 82 | | 0.499413 | | 3 3 | 1 1 | 97 | | 0.499413 | | 6 6 | 1 1 | 168 | | 0.267959 | | 7 7 | 1 1 | 183 | | 0.267959 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.178346 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.205605 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.178346 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.205605 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.202285 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.202285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.170452 Printed all double excitations greater than 0.104624 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.797092 21.689980 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.623579506199036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9296 % Double Excitation Contribution (+/-): 2.7335 % / 6.3369 % ||T1||/||T2|| : 3.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.415758 | | 3 3 | 1 1 | 97 | | 0.415758 | | 5 5 | 1 2 | 140 | | 0.646231 | | 6 6 | 1 1 | 168 | | 0.228974 | | 7 7 | 1 1 | 183 | | 0.228974 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.106628 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.075498 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.106628 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.075498 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.080927 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063439 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063439 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.093871 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.093871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190714 Printed all double excitations greater than 0.060234 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.765892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801424916 2.1807881303 2 0.5514420167 15.0055005870 3 0.7621219904 20.7383942948 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.340529126846377 @@ 2 2 -198.869229601700823 @@ 2 3 -198.658549628070318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4902 % Double Excitation Contribution : 17.5098 % ||T1||/||T2|| : 2.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.900926 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.381863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.181648 Printed all double excitations greater than 0.083689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3337 % Double Excitation Contribution : 86.6663 % ||T1||/||T2|| : 0.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.082626 | | 5 6 | 1 1 | 111 | | 0.344337 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.073031 Printed all double excitations greater than 0.186189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2546 % Double Excitation Contribution : 9.7454 % ||T1||/||T2|| : 3.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.738779 | | 5 6 | 2 1 | 112 | | 0.590137 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.104716 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.070745 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.162429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062435 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= 0.762122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080162 2.181320 2 0.551574 15.009102 3 0.762126 20.738495 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.658545912380021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4967 % Double Excitation Contribution : 17.5033 % ||T1||/||T2|| : 2.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.900962 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.381779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.181655 Printed all double excitations greater than 0.083674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3315 % Double Excitation Contribution : 86.6685 % ||T1||/||T2|| : 0.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.082649 | | 5 6 | 1 1 | 111 | | 0.344293 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.073025 Printed all double excitations greater than 0.186192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2584 % Double Excitation Contribution : 9.7416 % ||T1||/||T2|| : 3.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.738803 | | 5 6 | 2 1 | 112 | | 0.590142 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.104703 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.070736 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.162389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062423 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= 0.551574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081234 2.210502 2 0.558563 15.199273 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= 0.558563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081199 2.209543 2 0.558346 15.193361 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= 0.558346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081200 2.209571 2 0.558353 15.193550 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.862318919112369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8337 % Double Excitation Contribution : 17.1663 % ||T1||/||T2|| : 2.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.902829 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.377613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.182026 Printed all double excitations greater than 0.082865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2308 % Double Excitation Contribution : 86.7692 % ||T1||/||T2|| : 0.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.084316 | | 5 6 | 1 1 | 111 | | 0.342014 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.072748 Printed all double excitations greater than 0.186300 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083346 2.267959 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083338 2.267730 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.337334080751475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4680 % Double Excitation Contribution : 16.5320 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.906328 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.369638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.733688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0529912722 1.4419658676 2 0.4802652572 13.0686824361 3 0.7280363214 19.8108760602 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.367680346241684 @@ 2 2 -198.940406361249217 @@ 2 3 -198.692635297049094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3580 % Double Excitation Contribution (+/-): 0.1803 % / 3.4618 % ||T1||/||T2|| : 5.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971339 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8664 % Double Excitation Contribution (+/-): 3.1524 % / 70.9812 % ||T1||/||T2|| : 0.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.143694 | | 5 6 | 1 1 | 111 | | 0.464248 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.811298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.101718 Printed all double excitations greater than 0.172202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3704 % Double Excitation Contribution (+/-): 0.4258 % / 3.2038 % ||T1||/||T2|| : 5.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.752753 | | 5 6 | 2 1 | 112 | | -0.615263 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.099748 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.058427 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.072306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038103 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= 0.728036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053008 1.442431 2 0.480476 13.074415 3 0.728040 19.810987 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.692631214838201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3600 % Double Excitation Contribution (+/-): 0.1803 % / 3.4597 % ||T1||/||T2|| : 5.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971351 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8631 % Double Excitation Contribution (+/-): 3.1529 % / 70.9840 % ||T1||/||T2|| : 0.5906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.143756 | | 5 6 | 1 1 | 111 | | 0.464179 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.811299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.101712 Printed all double excitations greater than 0.172206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3723 % Double Excitation Contribution (+/-): 0.4256 % / 3.2021 % ||T1||/||T2|| : 5.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.752774 | | 5 6 | 2 1 | 112 | | -0.615256 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.099724 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.058415 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.072274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038093 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= 0.480476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053943 1.467867 2 0.489005 13.306511 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= 0.489005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053921 1.467271 2 0.488731 13.299039 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= 0.488731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053922 1.467283 2 0.488739 13.299269 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.931932460097585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4479 % Double Excitation Contribution (+/-): 0.1795 % / 3.3726 % ||T1||/||T2|| : 5.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.971831 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.158976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7957 % Double Excitation Contribution (+/-): 3.1614 % / 71.0428 % ||T1||/||T2|| : 0.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.147554 | | 1 2 | 4 1 | 49 | | -0.101618 | | 5 6 | 1 1 | 111 | | 0.461415 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.810808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.101579 Printed all double excitations greater than 0.172284 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055376 1.506861 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055376 1.506845 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.365296084755244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5736 % Double Excitation Contribution (+/-): 0.1785 % / 3.2479 % ||T1||/||T2|| : 5.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972515 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.155473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037021 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.765892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0801424916 2.1807881303 2 0.5514420167 15.0055005870 3 0.7621219904 20.7383942948 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.340529126846377 @@ 3 2 -198.869229601700823 @@ 3 3 -198.658549628070347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4902 % Double Excitation Contribution : 17.5098 % ||T1||/||T2|| : 2.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.900926 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.381863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.181648 Printed all double excitations greater than 0.083689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3337 % Double Excitation Contribution : 86.6663 % ||T1||/||T2|| : 0.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.082626 | | 5 7 | 1 1 | 119 | | 0.344337 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.073031 Printed all double excitations greater than 0.186189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2546 % Double Excitation Contribution : 9.7454 % ||T1||/||T2|| : 3.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.738779 | | 5 7 | 2 1 | 120 | | 0.590137 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.104716 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.070745 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.162429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190005 Printed all double excitations greater than 0.062435 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= 0.762122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080162 2.181320 2 0.551574 15.009102 3 0.762126 20.738495 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.658545912380021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4967 % Double Excitation Contribution : 17.5033 % ||T1||/||T2|| : 2.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.900962 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.381779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.181655 Printed all double excitations greater than 0.083674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3315 % Double Excitation Contribution : 86.6685 % ||T1||/||T2|| : 0.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.082649 | | 5 7 | 1 1 | 119 | | 0.344293 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.073025 Printed all double excitations greater than 0.186192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2584 % Double Excitation Contribution : 9.7416 % ||T1||/||T2|| : 3.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.738803 | | 5 7 | 2 1 | 120 | | 0.590142 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.104703 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.070736 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.162389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062423 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= 0.551574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081234 2.210502 2 0.558563 15.199273 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= 0.558563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081199 2.209543 2 0.558346 15.193361 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= 0.558346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081200 2.209571 2 0.558353 15.193550 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.862318919112369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8337 % Double Excitation Contribution : 17.1663 % ||T1||/||T2|| : 2.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.902829 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.377613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.182026 Printed all double excitations greater than 0.082865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2308 % Double Excitation Contribution : 86.7692 % ||T1||/||T2|| : 0.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.084316 | | 5 7 | 1 1 | 119 | | 0.342014 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.072748 Printed all double excitations greater than 0.186300 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083346 2.267959 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083338 2.267730 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.337334080751475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4680 % Double Excitation Contribution : 16.5320 % ||T1||/||T2|| : 2.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.906328 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.369638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.182722 Printed all double excitations greater than 0.081319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.733688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0529912722 1.4419658676 2 0.4802652572 13.0686824361 3 0.7280363214 19.8108760602 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.367680346241713 @@ 3 2 -198.940406361249217 @@ 3 3 -198.692635297049122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3580 % Double Excitation Contribution (+/-): 0.1803 % / 3.4618 % ||T1||/||T2|| : 5.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8664 % Double Excitation Contribution (+/-): 3.1524 % / 70.9812 % ||T1||/||T2|| : 0.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.143694 | | 5 7 | 1 1 | 119 | | 0.464248 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.811298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.101718 Printed all double excitations greater than 0.172202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3704 % Double Excitation Contribution (+/-): 0.4258 % / 3.2038 % ||T1||/||T2|| : 5.1528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.752753 | | 5 7 | 2 1 | 120 | | -0.615263 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.099748 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.058427 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.072306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038103 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= 0.728036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053008 1.442431 2 0.480476 13.074415 3 0.728040 19.810987 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.692631214838201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3600 % Double Excitation Contribution (+/-): 0.1803 % / 3.4597 % ||T1||/||T2|| : 5.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971351 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8631 % Double Excitation Contribution (+/-): 3.1529 % / 70.9840 % ||T1||/||T2|| : 0.5906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.143756 | | 5 7 | 1 1 | 119 | | 0.464179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.811299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.101712 Printed all double excitations greater than 0.172206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3723 % Double Excitation Contribution (+/-): 0.4256 % / 3.2021 % ||T1||/||T2|| : 5.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.752774 | | 5 7 | 2 1 | 120 | | -0.615256 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.099724 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.058415 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.072274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038093 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= 0.480476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053943 1.467867 2 0.489005 13.306511 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= 0.489005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053921 1.467271 2 0.488731 13.299039 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= 0.488731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053922 1.467283 2 0.488739 13.299269 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.931932460097585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4479 % Double Excitation Contribution (+/-): 0.1795 % / 3.3726 % ||T1||/||T2|| : 5.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.971831 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.158976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7957 % Double Excitation Contribution (+/-): 3.1614 % / 71.0428 % ||T1||/||T2|| : 0.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.147554 | | 1 3 | 4 1 | 57 | | -0.101618 | | 5 7 | 1 1 | 119 | | 0.461415 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.810808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.101579 Printed all double excitations greater than 0.172284 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055376 1.506861 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055376 1.506845 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.365296084755244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5736 % Double Excitation Contribution (+/-): 0.1785 % / 3.2479 % ||T1||/||T2|| : 5.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972515 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.155473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037021 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.866161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1680792723 4.5736696551 2 0.5475101350 14.8985086419 3 0.8190230876 22.2867519137 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.252592346186134 @@ 4 2 -198.873161483456585 @@ 4 3 -198.601648530833387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0329 % Double Excitation Contribution : 99.9671 % ||T1||/||T2|| : 0.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007146 | | 3 2 | 1 1 | 25 | | -0.007146 | | 6 7 | 1 1 | 86 | | 0.008469 | | 7 6 | 1 1 | 71 | | 0.008469 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.832429 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.527546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.003629 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0961 % Double Excitation Contribution : 99.9039 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.018066 | | 3 2 | 1 1 | 25 | | -0.018066 | | 6 7 | 1 1 | 86 | | -0.009160 | | 7 6 | 1 1 | 71 | | -0.009160 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.522029 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.825300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.006201 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2069 % Double Excitation Contribution : 99.7931 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.026789 | | 3 2 | 1 1 | 25 | | -0.026789 | | 6 7 | 1 1 | 86 | | 0.017067 | | 7 6 | 1 1 | 71 | | -0.017067 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.471155 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.471155 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.493353 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.493353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.009098 Printed all double excitations greater than 0.199793 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= 0.819023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169641 4.616154 2 0.551554 15.008557 3 0.820670 22.331567 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= 0.820670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169587 4.614687 2 0.551416 15.004780 3 0.820613 22.330025 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.600058262771455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0333 % Double Excitation Contribution : 99.9667 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007201 | | 3 2 | 1 1 | 25 | | -0.007201 | | 6 7 | 1 1 | 86 | | 0.008526 | | 7 6 | 1 1 | 71 | | 0.008526 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.831580 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.528798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.003649 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1002 % Double Excitation Contribution : 99.8998 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.018463 | | 3 2 | 1 1 | 25 | | -0.018463 | | 6 7 | 1 1 | 86 | | -0.009420 | | 7 6 | 1 1 | 71 | | -0.009420 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.522919 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.824199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.006330 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2258 % Double Excitation Contribution : 99.7742 % ||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 3 | 1 1 | 40 | | 0.028105 | | 3 2 | 1 1 | 25 | | -0.028105 | | 6 7 | 1 1 | 86 | | 0.017686 | | 7 6 | 1 1 | 71 | | -0.017686 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.471392 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.471392 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.492947 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.492947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.009504 Printed all double excitations greater than 0.199774 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= 0.551416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177825 4.838869 2 0.571853 15.560925 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= 0.571853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177237 4.822865 2 0.570443 15.522536 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= 0.570443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177278 4.823976 2 0.570541 15.525219 Converged root to diff. -0.000099 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.850130315451963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0350 % Double Excitation Contribution : 99.9650 % ||T1||/||T2|| : 0.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007479 | | 3 2 | 1 1 | 25 | | -0.007479 | | 6 7 | 1 1 | 86 | | 0.008765 | | 7 6 | 1 1 | 71 | | 0.008765 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.827648 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.534535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.003740 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1223 % Double Excitation Contribution : 99.8777 % ||T1||/||T2|| : 0.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.020491 | | 3 2 | 1 1 | 25 | | -0.020491 | | 6 7 | 1 1 | 86 | | -0.010746 | | 7 6 | 1 1 | 71 | | -0.010746 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.526886 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.819044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.006993 Printed all double excitations greater than 0.199878 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187706 5.107728 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187451 5.100788 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187457 5.100958 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.233214842630417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0372 % Double Excitation Contribution : 99.9628 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007811 | | 3 2 | 1 1 | 25 | | -0.007811 | | 6 7 | 1 1 | 86 | | 0.009075 | | 7 6 | 1 1 | 71 | | 0.009075 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.823265 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.540823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.003855 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.842851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1594499667 4.3388543051 2 0.4660954298 12.6831018184 3 0.8060121707 21.9327068544 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.261221651779181 @@ 4 2 -198.954576188656773 @@ 4 3 -198.614659447756054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1247 % Double Excitation Contribution (+/-): 0.0826 % / 99.7927 % ||T1||/||T2|| : 0.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.012852 | | 3 2 | 1 1 | 25 | | -0.012852 | | 6 7 | 1 1 | 86 | | -0.017051 | | 6 7 | 5 1 | 90 | | 0.007400 | | 7 6 | 1 1 | 71 | | 0.017051 | | 7 6 | 5 1 | 75 | | -0.007400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.868321 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.463840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.007064 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2667 % Double Excitation Contribution (+/-): 0.0917 % / 99.6416 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.030532 | | 3 2 | 1 1 | 25 | | -0.030532 | | 6 7 | 1 1 | 86 | | 0.012386 | | 7 6 | 1 1 | 71 | | -0.012386 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.458305 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.861985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.010328 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0621 % Double Excitation Contribution (+/-): 31.3085 % / 68.6295 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.015860 | | 7 6 | 1 1 | 71 | | -0.015856 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.384670 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.379924 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.384672 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.379842 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.404140 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.004982 Printed all double excitations greater than 0.199938 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= 0.806012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160776 4.374930 2 0.469270 12.769484 3 0.807310 21.968016 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= 0.807310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160730 4.373677 2 0.469160 12.766497 3 0.807265 21.966786 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.613407049238617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1259 % Double Excitation Contribution (+/-): 0.0824 % / 99.7917 % ||T1||/||T2|| : 0.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.012937 | | 3 2 | 1 1 | 25 | | -0.012937 | | 6 7 | 1 1 | 86 | | -0.017147 | | 6 7 | 5 1 | 90 | | 0.007396 | | 7 6 | 1 1 | 71 | | 0.017147 | | 7 6 | 5 1 | 75 | | -0.007396 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.867276 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.465695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007096 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2744 % Double Excitation Contribution (+/-): 0.0918 % / 99.6338 % ||T1||/||T2|| : 0.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.030987 | | 3 2 | 1 1 | 25 | | -0.030987 | | 6 7 | 1 1 | 86 | | 0.012718 | | 7 6 | 1 1 | 71 | | -0.012717 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.459865 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.860733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.010477 Printed all double excitations greater than 0.199725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0641 % Double Excitation Contribution (+/-): 31.2439 % / 68.6920 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.016184 | | 7 6 | 1 1 | 71 | | -0.016179 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.384237 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.380261 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.384239 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.380168 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.404223 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.005064 Printed all double excitations greater than 0.199936 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= 0.469160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171687 4.671828 2 0.494467 13.455140 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= 0.494467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170933 4.651332 2 0.492781 13.409264 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= 0.492781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170984 4.652704 2 0.492895 13.412347 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= 0.492895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170980 4.652612 2 0.492887 13.412140 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.927784515117622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1342 % Double Excitation Contribution (+/-): 0.0813 % / 99.7845 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013588 | | 3 2 | 1 1 | 25 | | -0.013588 | | 6 7 | 1 1 | 86 | | -0.017807 | | 6 7 | 5 1 | 90 | | 0.007365 | | 7 6 | 1 1 | 71 | | 0.017807 | | 7 6 | 5 1 | 75 | | -0.007365 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.859717 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.478842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.007327 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3412 % Double Excitation Contribution (+/-): 0.0917 % / 99.5671 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.034669 | | 3 2 | 1 1 | 25 | | -0.034669 | | 6 7 | 1 1 | 86 | | 0.015310 | | 7 6 | 1 1 | 71 | | -0.015310 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.470754 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.851533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.011682 Printed all double excitations greater than 0.199659 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179914 4.895702 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179684 4.889437 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179689 4.889599 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.240982148785832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1412 % Double Excitation Contribution (+/-): 0.0804 % / 99.7784 % ||T1||/||T2|| : 0.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.014109 | | 3 2 | 1 1 | 25 | | -0.014109 | | 6 7 | 1 1 | 86 | | -0.018336 | | 7 6 | 1 1 | 71 | | 0.018336 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.854270 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.488025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.007514 Printed all double excitations greater than 0.199859 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.812646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4395983451 11.9620794660 2 0.5326370831 14.4937923128 3 0.6096958612 16.5906683295 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.981073273361005 @@ 5 2 -198.888034535338164 @@ 5 3 -198.810975757271564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7855 % Double Excitation Contribution : 11.2145 % ||T1||/||T2|| : 2.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.896482 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.099677 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.184932 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.184932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.188452 Printed all double excitations greater than 0.066976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1002 % Double Excitation Contribution : 99.8998 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.017868 | | 3 7 | 1 1 | 184 | | 0.017868 | | 6 2 | 1 1 | 85 | | -0.010423 | | 7 3 | 1 1 | 100 | | 0.010423 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.689637 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.689637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.006332 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7399 % Double Excitation Contribution : 92.2601 % ||T1||/||T2|| : 0.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.134466 | | 5 1 | 1 3 | 57 | | 0.234977 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.649411 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.649411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.055641 Printed all double excitations greater than 0.192104 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= 0.609696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443955 12.080632 2 0.548845 14.934830 3 0.623338 16.961883 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= 0.623338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443690 12.073414 2 0.547834 14.907310 3 0.622484 16.938665 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= 0.622484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443705 12.073832 2 0.547897 14.909049 3 0.622538 16.940134 Converged root to diff. -0.000054 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.798133146367604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3701 % Double Excitation Contribution : 10.6299 % ||T1||/||T2|| : 2.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.897204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101559 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.175811 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.175811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.189071 Printed all double excitations greater than 0.065207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1197 % Double Excitation Contribution : 99.8803 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.019869 | | 3 7 | 1 1 | 184 | | 0.019869 | | 6 2 | 1 1 | 85 | | -0.011248 | | 7 3 | 1 1 | 100 | | 0.011248 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688382 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.006919 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0755 % Double Excitation Contribution : 92.9245 % ||T1||/||T2|| : 0.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.137969 | | 5 1 | 1 3 | 57 | | 0.218990 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.650871 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.650871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.053200 Printed all double excitations greater than 0.192795 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= 0.547897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445120 12.112321 2 0.553301 15.056092 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= 0.553301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445020 12.109620 2 0.552920 15.045713 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= 0.552920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445027 12.109795 2 0.552947 15.046452 Converged root to diff. -0.000027 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.867724673442297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5485 % Double Excitation Contribution : 10.4515 % ||T1||/||T2|| : 2.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.897372 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102142 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.172931 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.172931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.189260 Printed all double excitations greater than 0.064658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1267 % Double Excitation Contribution : 99.8733 % ||T1||/||T2|| : 0.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.020546 | | 3 7 | 1 1 | 184 | | 0.020546 | | 6 2 | 1 1 | 85 | | -0.011528 | | 7 3 | 1 1 | 100 | | 0.011528 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.687959 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.687959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.007118 Printed all double excitations greater than 0.199873 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446917 12.161238 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446888 12.160451 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.973783246321034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7880 % Double Excitation Contribution : 10.2120 % ||T1||/||T2|| : 2.9652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.897504 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102912 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.168971 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.168971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.189513 Printed all double excitations greater than 0.063912 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.346754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184877705 3.2242162483 2 0.2000350365 5.4432302338 3 0.2015958316 5.4857016280 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.302183847901233 @@ 5 2 -199.220636581934116 @@ 5 3 -199.219075786870974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1159 % / 0.4688 % ||T1||/||T2|| : 13.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984576 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003131 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009007 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009354 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008966 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009266 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004284 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005598 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005447 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008343 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003694 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008343 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003694 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011550 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006892 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009318 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003910 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004875 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004875 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007436 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003912 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010203 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011553 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004768 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006762 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003194 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003925 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004774 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003656 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003533 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003875 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004873 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006452 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006452 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003533 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003875 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004873 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004293 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003076 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009504 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004696 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003110 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003932 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003232 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004045 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003254 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004696 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003110 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003932 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003232 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004045 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003254 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003164 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003555 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003098 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003813 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005103 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003496 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004495 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004095 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005259 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003823 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003366 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004025 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004755 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007826 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003813 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005103 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003496 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004495 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004095 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005259 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003823 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003366 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004755 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007826 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004025 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007731 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003895 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004796 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003807 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009583 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003953 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003736 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013256 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004225 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003369 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004596 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007731 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003895 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004796 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003807 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009583 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003953 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003736 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013256 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004225 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003369 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1669 % Double Excitation Contribution (+/-): 0.0770 % / 99.7562 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.021755 | | 3 7 | 1 1 | 184 | | 0.021755 | | 6 2 | 1 1 | 85 | | 0.013917 | | 7 3 | 1 1 | 100 | | -0.013917 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696299 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.008169 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7088 % Double Excitation Contribution (+/-): 0.0758 % / 99.2154 % ||T1||/||T2|| : 0.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.021174 | | 3 7 | 1 1 | 184 | | -0.021174 | | 5 1 | 1 3 | 57 | | -0.072491 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694368 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.016839 Printed all double excitations greater than 0.199290 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= 0.201596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118694 3.229830 2 0.203479 5.536949 3 0.205026 5.579040 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= 0.205026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118690 3.229732 2 0.203400 5.534801 3 0.204947 5.576901 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.215724273371563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4193 % Double Excitation Contribution (+/-): 0.1157 % / 0.4651 % ||T1||/||T2|| : 13.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984585 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008984 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009329 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008953 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009256 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004277 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005595 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005445 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008335 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008335 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011535 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006879 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009289 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004858 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004858 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007426 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003905 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010180 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011542 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004764 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006758 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003193 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003913 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004765 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003651 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003511 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003861 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004857 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006441 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006441 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003511 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003861 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004857 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004297 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003071 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009478 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004699 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003100 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003230 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004051 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003255 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004699 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003100 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003230 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004051 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003255 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003165 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003560 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003100 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003796 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005098 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003489 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004502 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004089 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005267 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003818 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003365 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004748 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007809 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003796 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005098 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003489 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004502 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004089 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005267 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003818 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003365 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004748 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007809 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007705 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003892 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004784 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003800 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009550 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003952 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003724 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012741 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004150 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003351 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004589 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007705 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003892 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004784 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003800 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009550 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003952 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003724 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012741 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004150 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003351 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1708 % Double Excitation Contribution (+/-): 0.0766 % / 99.7526 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.022094 | | 3 7 | 1 1 | 184 | | 0.022094 | | 6 2 | 1 1 | 85 | | 0.014067 | | 7 3 | 1 1 | 100 | | -0.014067 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696247 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008265 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6770 % Double Excitation Contribution (+/-): 0.0754 % / 99.2476 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.021545 | | 3 7 | 1 1 | 184 | | -0.021545 | | 5 1 | 1 3 | 57 | | -0.070011 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694442 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.016456 Printed all double excitations greater than 0.199322 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= 0.203400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118692 3.229777 2 0.203438 5.535819 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.217233991166921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4193 % Double Excitation Contribution (+/-): 0.1157 % / 0.4651 % ||T1||/||T2|| : 13.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984585 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008984 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009329 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008953 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009256 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004277 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005595 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005445 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008335 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008335 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011535 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006879 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009289 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004858 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004858 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007426 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003905 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010180 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011542 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004764 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006758 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003193 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003913 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004765 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003651 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003511 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003861 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004857 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006441 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006441 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003511 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003861 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004857 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004297 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003071 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009478 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004699 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003100 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003230 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004051 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003255 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004699 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003100 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003230 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004051 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003255 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003165 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003560 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003100 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003796 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005098 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003489 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004502 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004089 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005267 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003818 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003365 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004748 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007809 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003796 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005098 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003489 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004502 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004089 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005267 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003818 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003365 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004748 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007809 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007705 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003892 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004784 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003800 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009550 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003952 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003724 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012741 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004150 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003351 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004589 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007705 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003892 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004784 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003800 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009550 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003952 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003724 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012741 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004150 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003351 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1708 % Double Excitation Contribution (+/-): 0.0766 % / 99.7526 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.022094 | | 3 7 | 1 1 | 184 | | 0.022094 | | 6 2 | 1 1 | 85 | | 0.014067 | | 7 3 | 1 1 | 100 | | -0.014067 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696247 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008265 Printed all double excitations greater than 0.199829 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118806 3.232868 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118806 3.232865 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.301866029747714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4203 % Double Excitation Contribution (+/-): 0.1156 % / 0.4641 % ||T1||/||T2|| : 13.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.984584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008969 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009315 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008946 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009250 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004274 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005593 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005444 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008328 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008328 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011526 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006871 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009269 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004850 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004850 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007418 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003902 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010167 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011535 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004762 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006756 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003192 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003906 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004759 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003649 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003498 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003854 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004848 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003733 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006439 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003733 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006439 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003498 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003854 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004848 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004298 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003068 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009463 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004698 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003095 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003228 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004054 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003256 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004698 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003095 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003228 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004054 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003256 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003166 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003562 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003102 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003331 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003788 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005096 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003485 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004505 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004086 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005270 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003816 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003364 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004744 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007803 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003788 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005096 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003485 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004505 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004086 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005270 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003816 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003331 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003364 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004744 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007803 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007684 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003889 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004779 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003798 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009523 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003951 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003716 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012683 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004129 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003342 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004585 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007684 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003889 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004779 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003798 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009523 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003951 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003716 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012683 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004129 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003342 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.003045 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.707167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225115313 3.3337083487 2 0.5061588976 13.7732842338 3 0.7040449158 19.1580367051 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.298160087128565 @@ 6 2 -198.914512720844328 @@ 6 3 -198.716626702635466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9253 % Double Excitation Contribution : 29.0747 % ||T1||/||T2|| : 1.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.835481 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.508493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.168434 Printed all double excitations greater than 0.107842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0036 % Double Excitation Contribution : 75.9964 % ||T1||/||T2|| : 0.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.472239 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.826372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.097987 Printed all double excitations greater than 0.174352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5744 % Double Excitation Contribution : 9.4256 % ||T1||/||T2|| : 3.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.934729 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.197488 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082976 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061402 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= 0.704045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122537 3.334409 2 0.506258 13.775994 3 0.704045 19.158049 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.716626235694378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9361 % Double Excitation Contribution : 29.0639 % ||T1||/||T2|| : 1.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.835545 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.508385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.168447 Printed all double excitations greater than 0.107822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9979 % Double Excitation Contribution : 76.0021 % ||T1||/||T2|| : 0.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.472173 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.826398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.097975 Printed all double excitations greater than 0.174358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5781 % Double Excitation Contribution : 9.4219 % ||T1||/||T2|| : 3.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.934752 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.197440 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082973 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061390 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= 0.506258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124095 3.376796 2 0.512294 13.940240 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= 0.512294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124048 3.375520 2 0.512122 13.935553 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= 0.512122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124049 3.375555 2 0.512127 13.935690 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.908544426120386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5762 % Double Excitation Contribution : 28.4238 % ||T1||/||T2|| : 1.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.839349 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.502219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.169205 Printed all double excitations greater than 0.106628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6826 % Double Excitation Contribution : 76.3174 % ||T1||/||T2|| : 0.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.468344 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.827744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.097330 Printed all double excitations greater than 0.174720 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126746 3.448940 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126727 3.448427 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.293944246714688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6370 % Double Excitation Contribution : 27.3630 % ||T1||/||T2|| : 1.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.845612 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.491832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.170455 Printed all double excitations greater than 0.104619 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.689354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1153624365 3.1391715821 2 0.4195100243 11.4154484518 3 0.6865682779 18.6824731970 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.305309181975275 @@ 6 2 -199.001161594116724 @@ 6 3 -198.734103340517265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2163 % Double Excitation Contribution (+/-): 0.1314 % / 6.6524 % ||T1||/||T2|| : 3.7069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955939 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.240665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.052091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0318 % Double Excitation Contribution (+/-): 2.0095 % / 52.9587 % ||T1||/||T2|| : 0.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.144230 | | 5 2 | 1 1 | 46 | | 0.636898 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.693081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.134212 Printed all double excitations greater than 0.148281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9149 % Double Excitation Contribution (+/-): 0.6571 % / 2.4280 % ||T1||/||T2|| : 5.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.952802 | | 5 2 | 2 1 | 47 | | 0.210670 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.095764 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057845 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.055084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035129 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= 0.686568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115372 3.139432 2 0.419605 11.418038 3 0.686567 18.682441 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.734104518189667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2193 % Double Excitation Contribution (+/-): 0.1314 % / 6.6493 % ||T1||/||T2|| : 3.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.955955 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.240602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.193100 Printed all double excitations greater than 0.052080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0275 % Double Excitation Contribution (+/-): 2.0096 % / 52.9630 % ||T1||/||T2|| : 0.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.144233 | | 5 2 | 1 1 | 46 | | 0.636863 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.693110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.134205 Printed all double excitations greater than 0.148287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9159 % Double Excitation Contribution (+/-): 0.6568 % / 2.4273 % ||T1||/||T2|| : 5.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.952813 | | 5 2 | 2 1 | 47 | | 0.210652 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.095744 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057826 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.055081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 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= 0.419605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116937 3.182019 2 0.428385 11.656941 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= 0.428385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116898 3.180948 2 0.428118 11.649696 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= 0.428118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116899 3.180970 2 0.428126 11.649908 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.992545371038062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5061 % Double Excitation Contribution (+/-): 0.1314 % / 6.3625 % ||T1||/||T2|| : 3.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.957489 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.234804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4263 % Double Excitation Contribution (+/-): 2.0194 % / 53.5544 % ||T1||/||T2|| : 0.8941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.148615 | | 5 2 | 1 1 | 46 | | 0.630597 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.696523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.133306 Printed all double excitations greater than 0.149096 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118503 3.224630 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118503 3.224627 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.302168737070758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7804 % Double Excitation Contribution (+/-): 0.1317 % / 6.0879 % ||T1||/||T2|| : 3.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.958947 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.229106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193681 Printed all double excitations greater than 0.049878 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.707167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225115313 3.3337083487 2 0.5061588976 13.7732842338 3 0.7040449158 19.1580367051 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.298160087128565 @@ 7 2 -198.914512720844328 @@ 7 3 -198.716626702635494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9253 % Double Excitation Contribution : 29.0747 % ||T1||/||T2|| : 1.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.835481 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.508493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.168434 Printed all double excitations greater than 0.107842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0036 % Double Excitation Contribution : 75.9964 % ||T1||/||T2|| : 0.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.472239 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.826372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.097987 Printed all double excitations greater than 0.174352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5744 % Double Excitation Contribution : 9.4256 % ||T1||/||T2|| : 3.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.934729 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.197488 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082976 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061402 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= 0.704045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122537 3.334409 2 0.506258 13.775994 3 0.704045 19.158049 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.716626235694406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9361 % Double Excitation Contribution : 29.0639 % ||T1||/||T2|| : 1.5623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.835545 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.508385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.168447 Printed all double excitations greater than 0.107822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9979 % Double Excitation Contribution : 76.0021 % ||T1||/||T2|| : 0.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.472173 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.826398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.097975 Printed all double excitations greater than 0.174358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5781 % Double Excitation Contribution : 9.4219 % ||T1||/||T2|| : 3.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.934752 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.197440 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082973 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190345 Printed all double excitations greater than 0.061390 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= 0.506258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124095 3.376796 2 0.512294 13.940240 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= 0.512294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124048 3.375520 2 0.512122 13.935553 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= 0.512122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124049 3.375555 2 0.512127 13.935690 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.908544426120415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5762 % Double Excitation Contribution : 28.4238 % ||T1||/||T2|| : 1.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.839349 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.502219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.169205 Printed all double excitations greater than 0.106628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6826 % Double Excitation Contribution : 76.3174 % ||T1||/||T2|| : 0.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.468344 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.827744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.097330 Printed all double excitations greater than 0.174720 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126746 3.448940 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126727 3.448427 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.293944246714659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6370 % Double Excitation Contribution : 27.3630 % ||T1||/||T2|| : 1.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.845612 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.491832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.170455 Printed all double excitations greater than 0.104619 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.689354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1153624365 3.1391715821 2 0.4195100243 11.4154484518 3 0.6865682779 18.6824731970 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.305309181975275 @@ 7 2 -199.001161594116724 @@ 7 3 -198.734103340517294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2163 % Double Excitation Contribution (+/-): 0.1314 % / 6.6524 % ||T1||/||T2|| : 3.7069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955939 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.240665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.052091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0318 % Double Excitation Contribution (+/-): 2.0095 % / 52.9587 % ||T1||/||T2|| : 0.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.144230 | | 5 3 | 1 1 | 54 | | 0.636898 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.693081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.134212 Printed all double excitations greater than 0.148281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9149 % Double Excitation Contribution (+/-): 0.6571 % / 2.4280 % ||T1||/||T2|| : 5.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.952802 | | 5 3 | 2 1 | 55 | | 0.210670 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.095764 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057845 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.055084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035129 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= 0.686568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115372 3.139432 2 0.419605 11.418038 3 0.686567 18.682441 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.734104518189696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2193 % Double Excitation Contribution (+/-): 0.1314 % / 6.6493 % ||T1||/||T2|| : 3.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.955955 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.240602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.193100 Printed all double excitations greater than 0.052080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0275 % Double Excitation Contribution (+/-): 2.0096 % / 52.9630 % ||T1||/||T2|| : 0.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.144233 | | 5 3 | 1 1 | 54 | | 0.636863 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.693110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.134205 Printed all double excitations greater than 0.148287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9159 % Double Excitation Contribution (+/-): 0.6568 % / 2.4273 % ||T1||/||T2|| : 5.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.952813 | | 5 3 | 2 1 | 55 | | 0.210652 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.095744 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057826 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.055081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 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= 0.419605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116937 3.182019 2 0.428385 11.656941 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= 0.428385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116898 3.180948 2 0.428118 11.649696 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= 0.428118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116899 3.180970 2 0.428126 11.649908 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.992545371038062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5061 % Double Excitation Contribution (+/-): 0.1314 % / 6.3625 % ||T1||/||T2|| : 3.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.957489 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.234804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4263 % Double Excitation Contribution (+/-): 2.0194 % / 53.5544 % ||T1||/||T2|| : 0.8941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.148615 | | 5 3 | 1 1 | 54 | | 0.630597 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.696523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.133306 Printed all double excitations greater than 0.149096 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118503 3.224630 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118503 3.224627 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.302168737070758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7804 % Double Excitation Contribution (+/-): 0.1317 % / 6.0879 % ||T1||/||T2|| : 3.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.958947 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.229106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193681 Printed all double excitations greater than 0.049878 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.806159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857739295 5.0551657717 2 0.5331971818 14.5090333748 3 0.8017109692 21.8156652070 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.234897688946205 @@ 8 2 -198.887474436598808 @@ 8 3 -198.618960649286407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution : 99.9622 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.010135 | | 3 6 | 1 1 | 71 | | 0.010135 | | 6 3 | 1 1 | 40 | | 0.006728 | | 7 2 | 1 1 | 25 | | -0.006728 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697162 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.003889 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1009 % Double Excitation Contribution : 99.8991 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017937 | | 3 6 | 1 1 | 71 | | -0.017937 | | 6 3 | 1 1 | 40 | | -0.010462 | | 7 2 | 1 1 | 25 | | -0.010462 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.689591 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.006354 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7942 % Double Excitation Contribution : 31.2058 % ||T1||/||T2|| : 1.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.579748 | | 3 6 | 1 1 | 71 | | 0.579745 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.127110 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.127111 | | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.172168 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.284962 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.172167 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.284963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.165885 Printed all double excitations greater than 0.111724 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= 0.801711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185906 5.058758 2 0.533579 14.519435 3 0.801753 21.816814 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.618918421499501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution : 99.9622 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.010135 | | 3 6 | 1 1 | 71 | | 0.010135 | | 6 3 | 1 1 | 40 | | 0.006728 | | 7 2 | 1 1 | 25 | | -0.006728 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697162 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.003889 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1014 % Double Excitation Contribution : 99.8986 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017985 | | 3 6 | 1 1 | 71 | | -0.017985 | | 6 3 | 1 1 | 40 | | -0.010484 | | 7 2 | 1 1 | 25 | | -0.010484 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.689561 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.006368 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1759 % Double Excitation Contribution : 29.8241 % ||T1||/||T2|| : 1.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.585554 | | 3 6 | 1 1 | 71 | | 0.585553 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.128361 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.128362 | | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.166788 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.275646 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.166790 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.275642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.167542 Printed all double excitations greater than 0.109223 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= 0.533579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193405 5.262826 2 0.554306 15.083429 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= 0.554306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192856 5.247881 2 0.552849 15.043778 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= 0.552849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192895 5.248936 2 0.552952 15.046601 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= 0.552952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192892 5.248861 2 0.552945 15.046400 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.867726570602656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0400 % Double Excitation Contribution : 99.9600 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.010531 | | 3 6 | 1 1 | 71 | | 0.010531 | | 6 3 | 1 1 | 40 | | 0.006897 | | 7 2 | 1 1 | 25 | | -0.006897 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697048 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.003998 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1267 % Double Excitation Contribution : 99.8733 % ||T1||/||T2|| : 0.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.020556 | | 3 6 | 1 1 | 71 | | -0.020556 | | 6 3 | 1 1 | 40 | | -0.011522 | | 7 2 | 1 1 | 25 | | -0.011522 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687965 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.007120 Printed all double excitations greater than 0.199873 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201811 5.491550 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201604 5.485937 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201609 5.486067 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.219062363784587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0425 % Double Excitation Contribution : 99.9575 % ||T1||/||T2|| : 0.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.010979 | | 3 6 | 1 1 | 71 | | 0.010979 | | 6 3 | 1 1 | 40 | | 0.007098 | | 7 2 | 1 1 | 25 | | -0.007098 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.696931 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.696931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.004124 Printed all double excitations greater than 0.199957 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 7.85779635D-01 2.40524965D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18823860 2 0.44430045 3 0.78577964 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.405250D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.788207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882386308 5.1222337057 2 0.4443003328 12.0900270614 3 0.7761024487 21.1188219187 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.232432987648309 @@ 8 2 -198.976371285604699 @@ 8 3 -198.644569169710394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1530 % Double Excitation Contribution (+/-): 0.0785 % / 99.7684 % ||T1||/||T2|| : 0.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.020509 | | 3 6 | 1 1 | 71 | | -0.020508 | | 6 3 | 1 1 | 40 | | 0.013380 | | 7 2 | 1 1 | 25 | | 0.013379 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696499 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.007824 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2447 % Double Excitation Contribution (+/-): 0.0956 % / 99.6598 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.026126 | | 3 6 | 1 1 | 71 | | 0.026127 | | 6 3 | 1 1 | 40 | | -0.016890 | | 7 2 | 1 1 | 25 | | 0.016889 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689430 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.009893 Printed all double excitations greater than 0.199755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1715 % Double Excitation Contribution (+/-): 32.6800 % / 67.1485 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.027439 | | 3 6 | 1 1 | 71 | | 0.027552 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | -0.228453 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.503478 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.505444 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (+) 48900 | -0.228185 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.228445 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.505450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.008282 Printed all double excitations greater than 0.199828 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= 0.776102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188593 5.131873 2 0.445376 12.119294 3 0.776664 21.134109 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= 0.776664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188577 5.131429 2 0.445326 12.117941 3 0.776638 21.133402 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.644033364326162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1534 % Double Excitation Contribution (+/-): 0.0785 % / 99.7680 % ||T1||/||T2|| : 0.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.020543 | | 3 6 | 1 1 | 71 | | -0.020543 | | 6 3 | 1 1 | 40 | | 0.013401 | | 7 2 | 1 1 | 25 | | 0.013401 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696495 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.007834 Printed all double excitations greater than 0.199846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2471 % Double Excitation Contribution (+/-): 0.0956 % / 99.6573 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.026290 | | 3 6 | 1 1 | 71 | | 0.026290 | | 6 3 | 1 1 | 40 | | -0.016973 | | 7 2 | 1 1 | 25 | | 0.016973 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689339 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.009942 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1727 % Double Excitation Contribution (+/-): 32.6708 % / 67.1566 % ||T1||/||T2|| : 0.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.027555 | | 3 6 | 1 1 | 71 | | 0.027654 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | -0.229187 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.503084 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.505142 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (+) 48900 | -0.228846 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.229179 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.505154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.008311 Printed all double excitations greater than 0.199827 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= 0.445326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197584 5.376538 2 0.471134 12.820207 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= 0.471134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196926 5.358632 2 0.469344 12.771506 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= 0.469344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196972 5.359875 2 0.469470 12.774916 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= 0.469470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196969 5.359788 2 0.469461 12.774678 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.951210833294596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1634 % Double Excitation Contribution (+/-): 0.0773 % / 99.7592 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.021461 | | 3 6 | 1 1 | 71 | | -0.021461 | | 6 3 | 1 1 | 40 | | 0.013776 | | 7 2 | 1 1 | 25 | | 0.013776 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696344 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.008085 Printed all double excitations greater than 0.199837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3138 % Double Excitation Contribution (+/-): 0.0956 % / 99.5906 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.030572 | | 3 6 | 1 1 | 71 | | 0.030572 | | 6 3 | 1 1 | 40 | | -0.018945 | | 7 2 | 1 1 | 25 | | 0.018945 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687288 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.011204 Printed all double excitations greater than 0.199686 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203586 5.539849 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203434 5.535709 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203437 5.535804 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.217234555354764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1709 % Double Excitation Contribution (+/-): 0.0766 % / 99.7525 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.022107 | | 3 6 | 1 1 | 71 | | -0.022107 | | 6 3 | 1 1 | 40 | | 0.014070 | | 7 2 | 1 1 | 25 | | 0.014070 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696245 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008268 Printed all double excitations greater than 0.199829 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7184163839 Total MP2 energy: -199.3912754163 Total CC2 energy: -199.4054365413 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8341494 | 22.69836 | 183074.638 | 91.08 | | ^1Ag | 2 | 0.8440016 | 22.96645 | 185236.939 | 89.67 | | ^1Ag | 3 | 0.8644106 | 23.52181 | 189716.200 | 94.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7954542 | 21.64541 | 174582.021 | 97.61 | | ^3Ag | 2 | 0.8215314 | 22.35501 | 180305.310 | 96.63 | | ^3Ag | 3 | 0.8278199 | 22.52613 | 181685.465 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0977692 | 2.66043 | 21457.855 | 93.37 | | ^1B3u | 2 | 0.7315083 | 19.90535 | 160547.524 | 88.04 | | ^1B3u | 3 | 0.7507166 | 20.42804 | 164763.256 | 94.35 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0605759 | 1.64835 | 13294.877 | 98.30 | | ^3B3u | 2 | 0.7194106 | 19.57616 | 157892.364 | 96.94 | | ^3B3u | 3 | 0.7329889 | 19.94564 | 160872.472 | 95.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0977692 | 2.66043 | 21457.855 | 93.37 | | ^1B2u | 2 | 0.7315083 | 19.90535 | 160547.524 | 88.04 | | ^1B2u | 3 | 0.7507166 | 20.42804 | 164763.256 | 94.35 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0605759 | 1.64835 | 13294.877 | 98.30 | | ^3B2u | 2 | 0.7194106 | 19.57616 | 157892.364 | 96.94 | | ^3B2u | 3 | 0.7329889 | 19.94564 | 160872.472 | 95.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8341495 | 22.69836 | 183074.659 | 90.52 | | ^1B1g | 2 | 0.8353129 | 22.73002 | 183329.989 | 90.82 | | ^1B1g | 3 | 0.8966599 | 24.39936 | 196794.089 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8215314 | 22.35501 | 180305.310 | 96.63 | | ^3B1g | 2 | 0.8351526 | 22.72566 | 183294.818 | 95.91 | | ^3B1g | 3 | 0.8976268 | 24.42567 | 197006.302 | 96.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4685602 | 12.75017 | 102837.068 | 96.45 | | ^1B1u | 2 | 0.7734151 | 21.04569 | 169744.982 | 92.25 | | ^1B1u | 3 | 0.8214519 | 22.35284 | 180287.852 | 90.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1254379 | 3.41334 | 27530.439 | 99.51 | | ^3B1u | 2 | 0.7419099 | 20.18839 | 162830.392 | 97.40 | | ^3B1u | 3 | 0.7616616 | 20.72587 | 167165.396 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1657134 | 4.50929 | 36369.884 | 91.87 | | ^1B2g | 2 | 0.6719515 | 18.28473 | 147476.312 | 91.89 | | ^1B2g | 3 | 0.8050950 | 21.90775 | 176697.919 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1382781 | 3.76274 | 30348.524 | 98.08 | | ^3B2g | 2 | 0.6602622 | 17.96665 | 144910.808 | 96.85 | | ^3B2g | 3 | 0.7962622 | 21.66740 | 174759.347 | 95.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1657134 | 4.50929 | 36369.884 | 91.87 | | ^1B3g | 2 | 0.6719515 | 18.28473 | 147476.312 | 91.89 | | ^1B3g | 3 | 0.8050950 | 21.90775 | 176697.919 | 90.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1382781 | 3.76274 | 30348.524 | 98.08 | | ^3B3g | 2 | 0.6602622 | 17.96665 | 144910.807 | 96.85 | | ^3B3g | 3 | 0.7962622 | 21.66740 | 174759.351 | 95.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7734151 | 21.04570 | 169744.996 | 92.25 | | ^1Au | 2 | 0.7747569 | 21.08221 | 170039.489 | 92.41 | | ^1Au | 3 | 0.9561196 | 26.01734 | 209843.992 | 91.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7616625 | 20.72589 | 167165.598 | 96.99 | | ^3Au | 2 | 0.7748707 | 21.08530 | 170064.453 | 96.69 | | ^3Au | 3 | 0.9465935 | 25.75812 | 207753.262 | 96.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5712871066 2 ^1Ag -198.5614349397 3 ^1Ag -198.5410259248 1 ^3Ag -198.6099823194 2 ^3Ag -198.5839050937 3 ^3Ag -198.5776166444 1 ^1B3u -199.3076673602 2 ^1B3u -198.6739281913 3 ^1B3u -198.6547199008 1 ^3B3u -199.3448606227 2 ^3B3u -198.6860259889 3 ^3B3u -198.6724476206 1 ^1B2u -199.3076673602 2 ^1B2u -198.6739281913 3 ^1B2u -198.6547199008 1 ^3B2u -199.3448606227 2 ^3B2u -198.6860259889 3 ^3B2u -198.6724476206 1 ^1B1g -198.5712870089 2 ^1B1g -198.5701236429 3 ^1B1g -198.5087766889 1 ^3B1g -198.5839050937 2 ^3B1g -198.5702838928 3 ^3B1g -198.5078097738 1 ^1B1u -198.9368763767 2 ^1B1u -198.6320214888 3 ^1B1u -198.5839846396 1 ^3B1u -199.2799986322 2 ^3B1u -198.6635266813 3 ^3B1u -198.6437749475 1 ^1B2g -199.2397231546 2 ^1B2g -198.7334850142 3 ^1B2g -198.6003415769 1 ^3B2g -199.2671584887 2 ^3B2g -198.7451743135 3 ^3B2g -198.6091743602 1 ^1B3g -199.2397231546 2 ^1B3g -198.7334850142 3 ^1B3g -198.6003415769 1 ^3B3g -199.2671584902 2 ^3B3g -198.7451743181 3 ^3B3g -198.6091743441 1 ^1Au -198.6320214261 2 ^1Au -198.6306796147 3 ^1Au -198.4493169531 1 ^3Au -198.6437740287 2 ^3Au -198.6305658710 3 ^3Au -198.4588430217 Total SCF energy: -198.7184163839 Total RSTAR energy: -199.4054365413 Total CCSD energy: -199.3902708466 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3326772 | 9.05261 | 73014.195 | 0.13 | | ^1Ag | 2 | 0.3359383 | 9.14135 | 73729.935 | 0.19 | | ^1Ag | 3 | 0.6975712 | 18.98188 | 153099.179 | 21.97 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8026916 | 21.84235 | 176170.431 | 98.03 | | ^3Ag | 2 | 0.8185272 | 22.27326 | 179645.947 | 97.96 | | ^3Ag | 3 | 0.8428508 | 22.93514 | 184984.365 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0894068 | 2.43288 | 19622.534 | 89.03 | | ^1B3u | 2 | 0.7011232 | 19.07853 | 153878.755 | 11.05 | | ^1B3u | 3 | 0.7658916 | 20.84097 | 168093.768 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0557737 | 1.51768 | 12240.909 | 97.71 | | ^3B3u | 2 | 0.6357774 | 17.30038 | 139537.003 | 22.46 | | ^3B3u | 3 | 0.7336878 | 19.96466 | 161025.859 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0894068 | 2.43288 | 19622.534 | 89.03 | | ^1B2u | 2 | 0.7011232 | 19.07853 | 153878.755 | 11.05 | | ^1B2u | 3 | 0.7658916 | 20.84097 | 168093.768 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0557737 | 1.51768 | 12240.909 | 97.71 | | ^3B2u | 2 | 0.6357774 | 17.30038 | 139537.003 | 22.46 | | ^3B2u | 3 | 0.7336878 | 19.96466 | 161025.859 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3326775 | 9.05261 | 73014.261 | 0.07 | | ^1B1g | 2 | 0.8193015 | 22.29433 | 179815.904 | 5.56 | | ^1B1g | 3 | 0.8661611 | 23.56944 | 190100.383 | 93.47 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3276057 | 8.91460 | 71901.142 | 0.26 | | ^3B1g | 2 | 0.7392758 | 20.11672 | 162252.276 | 3.95 | | ^3B1g | 3 | 0.8428508 | 22.93514 | 184984.365 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4662726 | 12.68792 | 102335.015 | 93.88 | | ^1B1u | 2 | 0.7984489 | 21.72690 | 175239.266 | 67.54 | | ^1B1u | 3 | 0.8126463 | 22.11323 | 178355.244 | 57.42 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1050996 | 2.85991 | 23066.695 | 99.49 | | ^3B1u | 2 | 0.3454861 | 9.40115 | 75825.432 | 0.33 | | ^3B1u | 3 | 0.3467544 | 9.43567 | 76103.801 | 0.43 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1449495 | 3.94428 | 31812.741 | 83.49 | | ^1B2g | 2 | 0.6447082 | 17.54340 | 141497.085 | 16.44 | | ^1B2g | 3 | 0.7071667 | 19.24298 | 155205.145 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1279074 | 3.48054 | 28072.439 | 96.69 | | ^3B2g | 2 | 0.5685384 | 15.47072 | 124779.763 | 32.63 | | ^3B2g | 3 | 0.6893540 | 18.75828 | 151295.710 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1449495 | 3.94428 | 31812.741 | 83.49 | | ^1B3g | 2 | 0.6447082 | 17.54340 | 141497.085 | 16.44 | | ^1B3g | 3 | 0.7071667 | 19.24298 | 155205.145 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1279074 | 3.48054 | 28072.439 | 96.69 | | ^3B3g | 2 | 0.5685384 | 15.47072 | 124779.763 | 32.63 | | ^3B3g | 3 | 0.6893540 | 18.75828 | 151295.710 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3437030 | 9.35263 | 75434.086 | 0.08 | | ^1Au | 2 | 0.7984487 | 21.72689 | 175239.230 | 67.54 | | ^1Au | 3 | 0.8061592 | 21.93671 | 176931.489 | 94.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3454862 | 9.40116 | 75825.464 | 0.33 | | ^3Au | 2 | 0.7214475 | 19.63158 | 158339.419 | 6.15 | | ^3Au | 3 | 0.7882071 | 21.44821 | 172991.465 | 98.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0575936939 2 ^1Ag -199.0543325401 3 ^1Ag -198.6926996556 1 ^3Ag -198.5875792930 2 ^3Ag -198.5717436777 3 ^3Ag -198.5474200565 1 ^1B3u -199.3008640019 2 ^1B3u -198.6891476454 3 ^1B3u -198.6243792789 1 ^3B3u -199.3344971604 2 ^3B3u -198.7544934745 3 ^3B3u -198.6565830408 1 ^1B2u -199.3008640019 2 ^1B2u -198.6891476454 3 ^1B2u -198.6243792789 1 ^3B2u -199.3344971604 2 ^3B2u -198.7544934745 3 ^3B2u -198.6565830408 1 ^1B1g -199.0575933919 2 ^1B1g -198.5709692986 3 ^1B1g -198.5241097611 1 ^3B1g -199.0626651337 2 ^3B1g -198.6509950729 3 ^3B1g -198.5474200565 1 ^1B1u -198.9239982037 2 ^1B1u -198.5918219938 3 ^1B1u -198.5776245518 1 ^3B1u -199.2851712506 2 ^3B1u -199.0447847567 3 ^3B1u -199.0435164138 1 ^1B2g -199.2453213341 2 ^1B2g -198.7455626819 3 ^1B2g -198.6831041662 1 ^3B2g -199.2623634023 2 ^3B2g -198.8217324069 3 ^3B2g -198.7009168637 1 ^1B3g -199.2453213341 2 ^1B3g -198.7455626819 3 ^1B3g -198.6831041662 1 ^3B3g -199.2623634023 2 ^3B3g -198.8217324069 3 ^3B3g -198.7009168637 1 ^1Au -199.0465678574 2 ^1Au -198.5918221598 3 ^1Au -198.5841116571 1 ^3Au -199.0447846092 2 ^3Au -198.6688233644 3 ^3Au -198.6020637292 Total SCF energy: -198.7184163839 Total RSTAR energy: -199.3902708466 Total CC3 energy: -199.4206716184 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1874566 | 5.10095 | 41141.957 | 0.07 | | ^1Ag | 2 | 0.1928357 | 5.24733 | 42322.547 | 0.11 | | ^1Ag | 3 | 0.5611670 | 15.27013 | 123161.924 | 9.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7970921 | 21.68998 | 174941.496 | 90.93 | | ^3Ag | 2 | 0.8074755 | 21.97253 | 177220.385 | 72.63 | | ^3Ag | 3 | 0.8180444 | 22.26012 | 179539.982 | 89.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0833375 | 2.26773 | 18290.475 | 83.47 | | ^1B3u | 2 | 0.5583527 | 15.19355 | 122544.252 | 13.23 | | ^1B3u | 3 | 0.7621257 | 20.73850 | 167267.257 | 90.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0553755 | 1.50684 | 12153.525 | 96.57 | | ^3B3u | 2 | 0.4887392 | 13.29927 | 107265.846 | 25.80 | | ^3B3u | 3 | 0.7280404 | 19.81099 | 159786.398 | 96.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0833375 | 2.26773 | 18290.475 | 83.47 | | ^1B2u | 2 | 0.5583527 | 15.19355 | 122544.252 | 13.23 | | ^1B2u | 3 | 0.7621257 | 20.73850 | 167267.257 | 90.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0553755 | 1.50684 | 12153.525 | 96.57 | | ^3B2u | 2 | 0.4887392 | 13.29927 | 107265.846 | 25.80 | | ^3B2u | 3 | 0.7280404 | 19.81099 | 159786.398 | 96.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1874568 | 5.10096 | 41142.006 | 0.04 | | ^1B1g | 2 | 0.5705413 | 15.52522 | 125219.341 | 0.12 | | ^1B1g | 3 | 0.8206134 | 22.33003 | 180103.812 | 0.23 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1796895 | 4.88960 | 39437.280 | 0.14 | | ^3B1g | 2 | 0.4928871 | 13.41214 | 108176.214 | 0.34 | | ^3B1g | 3 | 0.8072646 | 21.96679 | 177174.092 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4468884 | 12.16045 | 98080.660 | 89.79 | | ^1B1u | 2 | 0.5529469 | 15.04645 | 121357.826 | 0.13 | | ^1B1u | 3 | 0.6225385 | 16.94013 | 136631.400 | 7.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1188056 | 3.23286 | 26074.813 | 99.42 | | ^3B1u | 2 | 0.2034376 | 5.53582 | 44649.398 | 0.17 | | ^3B1u | 3 | 0.2049473 | 5.57690 | 44980.743 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1267274 | 3.44843 | 27813.443 | 72.64 | | ^1B2g | 2 | 0.5121272 | 13.93569 | 112398.926 | 23.68 | | ^1B2g | 3 | 0.7040454 | 19.15805 | 154520.099 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1185029 | 3.22463 | 26008.376 | 93.78 | | ^3B2g | 2 | 0.4281262 | 11.64991 | 93962.849 | 44.43 | | ^3B2g | 3 | 0.6865671 | 18.68244 | 150684.060 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1267274 | 3.44843 | 27813.443 | 72.64 | | ^1B3g | 2 | 0.5121272 | 13.93569 | 112398.926 | 23.68 | | ^1B3g | 3 | 0.7040454 | 19.15805 | 154520.099 | 90.58 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1185029 | 3.22463 | 26008.376 | 93.78 | | ^3B3g | 2 | 0.4281262 | 11.64991 | 93962.849 | 44.43 | | ^3B3g | 3 | 0.6865671 | 18.68244 | 150684.060 | 96.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2016093 | 5.48607 | 44248.116 | 0.04 | | ^1Au | 2 | 0.5529450 | 15.04640 | 121357.409 | 0.13 | | ^1Au | 3 | 0.8017532 | 21.81681 | 175964.486 | 70.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2034371 | 5.53580 | 44649.274 | 0.17 | | ^3Au | 2 | 0.4694608 | 12.77468 | 103034.732 | 0.31 | | ^3Au | 3 | 0.7766383 | 21.13340 | 170452.393 | 0.17 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2332150659 2 ^1Ag -199.2278359043 3 ^1Ag -198.8595045966 1 ^3Ag -198.6235795062 2 ^3Ag -198.6131961254 3 ^3Ag -198.6026272596 1 ^1B3u -199.3373340808 2 ^1B3u -198.8623189191 3 ^1B3u -198.6585459124 1 ^3B3u -199.3652960848 2 ^3B3u -198.9319324601 3 ^3B3u -198.6926312148 1 ^1B2u -199.3373340808 2 ^1B2u -198.8623189191 3 ^1B2u -198.6585459124 1 ^3B2u -199.3652960848 2 ^3B2u -198.9319324601 3 ^3B2u -198.6926312148 1 ^1B1g -199.2332148426 2 ^1B1g -198.8501303155 3 ^1B1g -198.6000582628 1 ^3B1g -199.2409821488 2 ^3B1g -198.9277845151 3 ^3B1g -198.6134070492 1 ^1B1u -198.9737832463 2 ^1B1u -198.8677246734 3 ^1B1u -198.7981331464 1 ^3B1u -199.3018660297 2 ^3B1u -199.2172339912 3 ^3B1u -199.2157242734 1 ^1B2g -199.2939442467 2 ^1B2g -198.9085444261 3 ^1B2g -198.7166262357 1 ^3B2g -199.3021687371 2 ^3B2g -198.9925453710 3 ^3B2g -198.7341045182 1 ^1B3g -199.2939442467 2 ^1B3g -198.9085444261 3 ^1B3g -198.7166262357 1 ^3B3g -199.3021687371 2 ^3B3g -198.9925453710 3 ^3B3g -198.7341045182 1 ^1Au -199.2190623638 2 ^1Au -198.8677265706 3 ^1Au -198.6189184215 1 ^3Au -199.2172345554 2 ^3Au -198.9512108333 3 ^3Au -198.6440333643 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 191275.731 47881.632 Date and time (Linux) : Fri Jan 24 07:02:54 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 53 hours 7 minutes 59 seconds Total wall time used in DALTON: 13 hours 18 minutes 3 seconds Date and time (Linux) : Fri Jan 24 07:02:54 2020 Host name : nazare053.cluster