************************************************************************ *************** 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 17:45:20 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 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 3.500 ******************************************************************* *********** 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 1.75000000 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 1.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000 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: 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 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 32.585580 0.000000 1.000000 0.000000 IC 32.585580 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 15509.28 MHz ( 0.517334 cm-1) @ Nuclear repulsion energy : 23.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.58 seconds Total CPU time used in HERMIT: 2.78 seconds Total wall time used in HERMIT: 0.71 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383723 -1.642927 -0.793667 Huckel EHT eigenvalues for symmetry : 2 -0.761246 Huckel EHT eigenvalues for symmetry : 3 -0.761246 Huckel EHT eigenvalues for symmetry : 5 -26.382471 -1.526705 -0.640908 Huckel EHT eigenvalues for symmetry : 6 -0.698754 Huckel EHT eigenvalues for symmetry : 7 -0.698754 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 17:45:20 2020 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -198.608538527 1.56D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002079 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.659350686 2.41D-01 -5.08D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002508 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.662019170 4.85D-02 -2.67D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002502 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.662234105 1.36D-02 -2.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002364 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.662245875 2.10D-03 -1.18D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002397 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.662246140 6.89D-04 -2.64D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002376 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.662246158 1.05D-04 -1.79D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.662246158 1.11D-05 -5.05D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.662246158 1.33D-06 -1.15D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002383 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -198.662246158 3.07D-07 5.40D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.662246158027 3.07D-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 -26.45159580 -1.64853867 -0.62035527 0.44644050 0.68313333 1.48909042 1.51863784 1.99180376 2.13288422 4.23935329 4.38632401 5.06072617 5.19632786 5.20342541 5.68530586 11.01359008 11.82029292 11.84841400 11.91649147 14.26462723 14.88066539 14.92433504 15.06585835 2 B3u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650 4.48719316 5.13157114 5.17559825 11.82437771 11.87872442 14.30115994 14.79596011 14.97875553 15.14918196 31.17985165 33.84531241 3 B2u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650 4.48719316 5.13157114 5.17559825 11.82437771 11.87872442 14.30115994 14.79596011 14.97875553 15.14918196 31.17985165 33.84531241 4 B1g 1.51863784 4.38632401 5.20342541 11.84841400 11.91649147 14.88066539 15.06585835 31.21613367 5 B1u -26.45148830 -1.57067219 -0.12233149 0.51140046 0.85258659 1.63056638 2.01107865 2.26677693 2.80884241 4.54544696 4.81853061 5.09596668 5.28682666 5.48538046 6.65028681 11.29988229 11.85729326 11.91652672 11.98572679 14.27325024 14.90113170 14.91467865 6 B2g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115 4.69403480 5.21114675 5.61169388 11.87319308 11.87960342 14.30284930 14.88250653 15.15649720 15.38891200 31.42860192 33.99740887 7 B3g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115 4.69403480 5.21114675 5.61169388 11.87319308 11.87960342 14.30284930 14.88250653 15.15649720 15.38891200 31.42860192 33.99740887 8 Au 1.63056638 4.54544696 5.28682666 11.85729326 11.91652672 14.90113170 15.15467515 31.30466967 E(LUMO) : -0.12233149 au (symmetry 5) - E(HOMO) : -0.62035527 au (symmetry 1) ------------------------------------------ gap : 0.49802378 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.689 0.355 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.662246158027 @ Nuclear repulsion: 23.142857142857 @ Electronic energy: -221.805103300884 @ Final gradient norm: 0.000000306645 Date and time (Linux) : Thu Jan 23 17:45:21 2020 Host name : nazare089.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 -0.0045 0.0008 0.0876 -0.0192 0.0580 0.0000 2 F :s 0.0038 0.6787 0.0854 0.0461 -0.0129 0.4428 0.0000 3 F :s -0.0001 0.0074 0.0018 -0.8622 0.1825 -0.5016 -0.0000 4 F :s -0.0013 -0.0033 0.0079 0.0460 -0.0190 0.5359 0.0000 5 F :s -0.0017 -0.0128 0.0138 3.1403 -0.4217 0.7884 0.0000 6 F :pz -0.0027 -0.0226 0.6212 -0.0335 -0.3260 -0.3341 0.0000 7 F :pz 0.0014 0.0036 -0.0127 0.1009 0.5981 -0.1490 -0.0000 8 F :pz 0.0017 -0.0136 0.0345 -0.4620 -2.8513 0.5640 0.0000 9 F :pz 0.0006 0.0023 0.0312 0.2801 1.2462 0.1315 -0.0000 10 F :dxx -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 -0.0034 11 F :dyy -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 0.0034 12 F :dzz -0.0001 0.0009 -0.0006 -0.0324 0.0096 -0.0232 -0.0000 13 F :dxx 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 -0.0295 14 F :dyy 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 0.0295 15 F :dzz -0.0008 0.0014 -0.0019 -0.0585 0.0100 -0.0598 0.0000 16 F :dxx 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 -0.3683 17 F :dyy 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 0.3683 18 F :dzz 0.0001 0.0049 -0.0135 -0.5806 0.1754 -0.6098 -0.0000 19 F :fxxz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 -0.0008 20 F :fyyz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 0.0008 21 F :fzzz -0.0001 -0.0001 0.0008 0.0026 0.0126 -0.0005 0.0000 22 F :fxxz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 0.0057 23 F :fyyz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 -0.0057 24 F :fzzz -0.0001 0.0006 -0.0001 0.0491 0.2921 -0.0603 -0.0000 25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 0.0080 26 F :g500 -0.0003 0.0008 0.0001 -0.0209 0.0044 -0.0163 0.0000 27 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 0.0073 28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 -0.0080 29 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 -0.0073 30 F :g500 0.0000 0.0001 -0.0001 -0.0105 0.0024 -0.0020 -0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.2289 -0.0032 0.0999 0.0000 0.3931 -0.1123 2 F :s -1.3226 -0.0236 0.3540 0.0000 0.8546 -0.3006 3 F :s 2.2149 0.0160 -0.8774 -0.0000 -5.2897 1.3917 4 F :s -2.3439 0.0781 1.1967 0.0000 8.5290 -2.1666 5 F :s -3.4945 -0.0279 0.7167 0.0000 2.7826 -0.7538 6 F :pz -0.0903 0.7033 -0.0960 0.0000 -0.2318 -0.3785 7 F :pz -0.1171 1.6348 -0.3569 -0.0000 0.4444 1.1105 8 F :pz 0.4127 -7.1244 2.3958 -0.0000 -2.2681 -6.1947 9 F :pz 0.0383 0.8722 -0.3017 -0.0000 0.2434 0.6906 10 F :dxx 0.0748 0.0004 -0.0338 -0.0032 -0.1612 0.0157 11 F :dyy 0.0748 0.0004 -0.0338 0.0032 -0.1612 0.0157 12 F :dzz 0.0755 0.0042 -0.0428 -0.0000 -0.1747 0.1090 13 F :dxx 0.1697 0.0136 -0.0749 -0.0049 -0.3931 0.1073 14 F :dyy 0.1697 0.0136 -0.0749 0.0049 -0.3931 0.1073 15 F :dzz 0.1324 -0.0313 -0.0171 -0.0000 -0.3922 0.0816 16 F :dxx 1.3149 0.1258 -0.2992 0.0015 -1.4052 0.5012 17 F :dyy 1.3149 0.1258 -0.2992 -0.0015 -1.4052 0.5012 18 F :dzz 1.0680 -0.1630 -0.3218 -0.0000 -1.3450 0.1635 19 F :fxxz -0.0009 0.0331 -0.0530 0.0344 0.0222 0.0648 20 F :fyyz -0.0009 0.0331 -0.0530 -0.0344 0.0222 0.0648 21 F :fzzz -0.0018 0.0315 -0.0066 0.0000 0.0226 0.0619 22 F :fxxz -0.0507 0.7576 -0.0158 -0.3666 0.3360 0.9049 23 F :fyyz -0.0507 0.7576 -0.0158 0.3666 0.3360 0.9049 24 F :fzzz -0.0501 0.7618 -0.4860 0.0000 0.3442 0.8862 25 F :g500 0.0240 -0.0025 -0.0119 -0.0024 -0.0566 -0.0028 26 F :g500 0.0481 -0.0050 -0.0238 -0.0000 -0.1131 -0.0056 27 F :g500 0.0554 0.0062 -0.0293 -0.0014 -0.1224 0.0562 28 F :g500 0.0240 -0.0025 -0.0119 0.0024 -0.0566 -0.0028 29 F :g500 0.0554 0.0062 -0.0293 0.0014 -0.1224 0.0562 30 F :g500 0.0300 0.0062 -0.0121 0.0000 -0.0641 0.0552 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834 2 F :px -0.0039 0.4860 0.1866 -1.6379 -0.0686 -0.0000 -1.2625 3 F :px -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128 4 F :px -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784 5 F :dxz -0.0005 -0.0005 0.0051 0.0014 -0.0180 -0.0000 -0.0417 6 F :dxz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052 7 F :dxz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362 8 F :fxxx 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718 9 F :fxyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718 10 F :fxzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675 11 F :fxxx -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094 12 F :fxyy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094 13 F :fxzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463 14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267 15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267 16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279 Orbital 8 9 10 11 1 F :px -0.1813 -0.0971 0.0000 5.3354 2 F :px 0.3370 0.1110 -0.0000 -2.5344 3 F :px -1.7582 -0.1351 -0.0000 -5.8713 4 F :px 0.2112 0.0478 -0.0000 -1.0791 5 F :dxz -0.1423 0.0008 0.0000 -0.0017 6 F :dxz -0.0361 -0.0464 -0.0000 -0.0586 7 F :dxz 0.4308 0.0154 -0.0000 -0.0083 8 F :fxxx 0.0193 -0.0002 0.0004 0.0437 9 F :fxyy 0.0193 -0.0002 -0.0011 0.0437 10 F :fxzz 0.0127 -0.0082 0.0000 0.0511 11 F :fxxx 0.2463 0.0215 -0.0004 0.5703 12 F :fxyy 0.2463 0.0215 0.0011 0.5703 13 F :fxzz 0.3421 0.0157 0.0000 0.5755 14 F :g500 -0.0916 0.1685 -0.1443 0.0109 15 F :g500 -0.0916 0.1685 0.4330 0.0109 16 F :g500 -0.0921 -0.2132 -0.0000 0.0039 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834 2 F :py -0.0039 0.4860 0.1866 -1.6379 -0.0686 0.0000 -1.2625 3 F :py -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128 4 F :py -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784 5 F :dyz -0.0005 -0.0005 0.0051 0.0014 -0.0180 0.0000 -0.0417 6 F :dyz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052 7 F :dyz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362 8 F :fxxy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718 9 F :fyyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718 10 F :fyzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675 11 F :fxxy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094 12 F :fyyy -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094 13 F :fyzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463 14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267 15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267 16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279 Orbital 8 9 10 11 1 F :py -0.1813 -0.0971 0.0000 5.3354 2 F :py 0.3370 0.1110 -0.0000 -2.5344 3 F :py -1.7582 -0.1351 -0.0000 -5.8713 4 F :py 0.2112 0.0478 -0.0000 -1.0791 5 F :dyz -0.1423 0.0008 0.0000 -0.0017 6 F :dyz -0.0361 -0.0464 -0.0000 -0.0586 7 F :dyz 0.4308 0.0154 -0.0000 -0.0083 8 F :fxxy 0.0193 -0.0002 -0.0011 0.0437 9 F :fyyy 0.0193 -0.0002 0.0004 0.0437 10 F :fyzz 0.0127 -0.0082 0.0000 0.0511 11 F :fxxy 0.2463 0.0215 0.0011 0.5703 12 F :fyyy 0.2463 0.0215 -0.0004 0.5703 13 F :fyzz 0.3421 0.0157 0.0000 0.5755 14 F :g500 -0.0916 0.1685 0.4330 0.0109 15 F :g500 -0.0916 0.1685 -0.1443 0.0109 16 F :g500 -0.0921 -0.2132 0.0000 0.0039 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 -0.0063 -0.1491 0.0025 -0.0000 -0.1817 0.0194 2 F :dxy 0.0591 -0.0099 -0.0398 -0.0020 0.0000 4.0108 -0.2663 3 F :dxy 0.7366 0.0029 0.4886 -0.0049 0.0000 0.1123 -0.0160 4 F :fxyz 0.0017 0.0688 -0.0020 0.0014 -0.0000 0.0462 0.8129 5 F :fxyz -0.0114 -0.7333 0.0496 0.0038 0.0000 -0.0162 -0.3463 6 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 -0.2041 -0.5077 0.0342 7 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 0.2041 -0.5077 0.0342 8 F :g500 -0.0145 -0.0028 -0.0979 0.4631 0.0000 -0.5096 0.0326 Orbital 8 1 F :dxy -3.7869 2 F :dxy 15.3360 3 F :dxy -0.4399 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6347 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0044 0.0018 0.0571 0.0725 -0.0000 -0.1550 2 F :s 0.0037 0.7030 -0.1002 0.0292 0.0993 -0.0000 -0.9276 3 F :s -0.0001 0.0106 -0.0185 -0.5570 -0.8829 -0.0000 1.4804 4 F :s -0.0014 -0.0041 0.0112 0.0843 -0.5948 0.0000 -1.8155 5 F :s -0.0016 -0.0088 -0.0268 1.8040 5.2818 0.0000 -1.7640 6 F :pz -0.0026 0.0418 0.6951 -0.2961 0.1787 0.0000 -0.4421 7 F :pz 0.0014 -0.0008 0.0237 0.3962 -0.5004 -0.0000 -1.0727 8 F :pz 0.0015 -0.0032 -0.1127 -1.8351 2.1471 -0.0000 4.5796 9 F :pz 0.0006 -0.0037 0.1763 1.0859 -2.0760 0.0000 -0.7787 10 F :dxx -0.0006 0.0021 -0.0011 -0.0210 -0.0267 -0.0033 0.0495 11 F :dyy -0.0006 0.0021 -0.0011 -0.0210 -0.0267 0.0033 0.0495 12 F :dzz -0.0001 0.0007 -0.0005 -0.0211 -0.0285 -0.0000 0.0519 13 F :dxx 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 -0.0334 0.0967 14 F :dyy 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 0.0334 0.0967 15 F :dzz -0.0009 0.0009 -0.0014 -0.0378 -0.0734 -0.0000 0.1223 16 F :dxx 0.0001 0.0041 -0.0096 -0.3464 -0.7234 -0.3762 0.6858 17 F :dyy 0.0001 0.0041 -0.0096 -0.3464 -0.7234 0.3762 0.6858 18 F :dzz 0.0001 0.0010 -0.0029 -0.3769 -0.7013 -0.0000 0.9888 19 F :fxxz -0.0000 0.0000 0.0007 0.0087 -0.0071 0.0009 -0.0187 20 F :fyyz -0.0000 0.0000 0.0007 0.0087 -0.0071 -0.0009 -0.0187 21 F :fzzz -0.0000 0.0001 0.0014 0.0085 -0.0071 -0.0000 -0.0210 22 F :fxxz -0.0001 0.0001 0.0133 0.1902 -0.2165 -0.0049 -0.5011 23 F :fyyz -0.0001 0.0001 0.0133 0.1902 -0.2165 0.0049 -0.5011 24 F :fzzz -0.0001 0.0005 0.0138 0.1894 -0.2177 -0.0000 -0.4895 25 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 0.0077 0.0194 26 F :g500 -0.0003 0.0009 -0.0006 -0.0142 -0.0188 -0.0000 0.0388 27 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 0.0076 0.0335 28 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 -0.0077 0.0194 29 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 -0.0076 0.0335 30 F :g500 0.0000 0.0001 -0.0000 -0.0064 -0.0098 -0.0000 0.0138 Orbital 8 9 10 11 12 1 F :s -0.1666 -0.0601 0.0000 0.0935 -0.2978 2 F :s -0.9465 -0.4175 0.0000 0.0848 -0.6408 3 F :s 1.9135 0.8041 -0.0000 -1.6612 4.0852 4 F :s -0.9028 -1.1898 0.0000 2.8328 -6.5079 5 F :s -6.1676 -0.7803 0.0000 0.7083 -2.3771 6 F :pz 0.1352 0.4358 0.0000 0.4342 0.4300 7 F :pz 0.7415 1.6591 -0.0000 -0.6137 -0.9174 8 F :pz -2.9512 -6.5191 0.0000 2.8523 4.8528 9 F :pz 1.6726 0.3281 -0.0000 -0.2472 -0.4482 10 F :dxx 0.0577 0.0212 -0.0052 -0.0689 0.1318 11 F :dyy 0.0577 0.0212 0.0052 -0.0689 0.1318 12 F :dzz 0.0516 0.0152 -0.0000 0.0061 0.1151 13 F :dxx 0.1629 0.0316 -0.0049 -0.1100 0.3067 14 F :dyy 0.1629 0.0316 0.0049 -0.1100 0.3067 15 F :dzz 0.1024 0.1270 -0.0000 -0.1690 0.3000 16 F :dxx 1.5081 0.2249 0.0105 -0.3218 1.0857 17 F :dyy 1.5081 0.2249 -0.0105 -0.3218 1.0857 18 F :dzz 0.8838 0.8948 -0.0000 -0.5640 1.1151 19 F :fxxz 0.0063 0.0235 -0.0321 -0.0362 -0.0482 20 F :fyyz 0.0063 0.0235 0.0321 -0.0362 -0.0482 21 F :fzzz 0.0098 0.0199 0.0000 -0.0182 -0.0497 22 F :fxxz 0.3170 0.6714 0.3692 -0.2738 -0.7337 23 F :fyyz 0.3170 0.6714 -0.3692 -0.2738 -0.7337 24 F :fzzz 0.3004 0.7364 -0.0000 -0.5581 -0.7165 25 F :g500 0.0173 0.0133 -0.0038 -0.0330 0.0489 26 F :g500 0.0345 0.0266 -0.0000 -0.0660 0.0979 27 F :g500 0.0424 0.0076 -0.0035 -0.0128 0.0875 28 F :g500 0.0173 0.0133 0.0038 -0.0330 0.0489 29 F :g500 0.0424 0.0076 0.0035 -0.0128 0.0875 30 F :g500 0.0261 -0.0034 -0.0000 0.0156 0.0377 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953 2 F :px -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489 3 F :px -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334 4 F :px -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740 5 F :dxz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359 6 F :dxz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087 7 F :dxz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070 8 F :fxxx 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695 9 F :fxyy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695 10 F :fxzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771 11 F :fxxx 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094 12 F :fxyy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094 13 F :fxzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906 14 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226 15 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226 16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210 Orbital 8 9 10 11 1 F :px 0.0763 -0.1340 0.0000 5.3014 2 F :px -0.2166 0.1429 -0.0000 -2.4587 3 F :px 1.0918 -0.1343 -0.0000 -6.0348 4 F :px 0.0307 0.0500 -0.0000 -1.0158 5 F :dxz 0.1532 -0.0089 0.0000 -0.0030 6 F :dxz 0.0117 -0.0650 -0.0000 0.0730 7 F :dxz -0.6618 0.0362 -0.0000 0.0057 8 F :fxxx -0.0083 0.0013 0.0005 0.0539 9 F :fxyy -0.0083 0.0013 -0.0016 0.0539 10 F :fxzz -0.0217 -0.0193 -0.0000 0.0039 11 F :fxxx -0.2183 0.0238 -0.0003 0.5884 12 F :fxyy -0.2183 0.0238 0.0009 0.5884 13 F :fxzz 0.0492 0.0161 0.0000 0.6007 14 F :g500 0.0928 -0.1584 -0.1443 -0.0128 15 F :g500 0.0928 -0.1584 0.4330 -0.0128 16 F :g500 0.1019 0.2232 0.0000 -0.0047 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953 2 F :py -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489 3 F :py -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334 4 F :py -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740 5 F :dyz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359 6 F :dyz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087 7 F :dyz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070 8 F :fxxy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695 9 F :fyyy 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695 10 F :fyzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771 11 F :fxxy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094 12 F :fyyy 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094 13 F :fyzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906 14 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226 15 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226 16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210 Orbital 8 9 10 11 1 F :py 0.0763 -0.1340 0.0000 5.3014 2 F :py -0.2166 0.1429 -0.0000 -2.4587 3 F :py 1.0918 -0.1343 -0.0000 -6.0348 4 F :py 0.0307 0.0500 -0.0000 -1.0158 5 F :dyz 0.1532 -0.0089 0.0000 -0.0030 6 F :dyz 0.0117 -0.0650 -0.0000 0.0730 7 F :dyz -0.6618 0.0362 -0.0000 0.0057 8 F :fxxy -0.0083 0.0013 -0.0016 0.0539 9 F :fyyy -0.0083 0.0013 0.0005 0.0539 10 F :fyzz -0.0217 -0.0193 -0.0000 0.0039 11 F :fxxy -0.2183 0.0238 0.0009 0.5884 12 F :fyyy -0.2183 0.0238 -0.0003 0.5884 13 F :fyzz 0.0492 0.0161 0.0000 0.6007 14 F :g500 0.0928 -0.1584 0.4330 -0.0128 15 F :g500 0.0928 -0.1584 -0.1443 -0.0128 16 F :g500 0.1019 0.2232 0.0000 -0.0047 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0105 -0.1541 -0.0054 -0.0000 -0.1879 0.0359 2 F :dxy 0.0668 -0.0098 -0.0289 -0.0014 0.0000 4.0061 -0.6137 3 F :dxy 0.7524 0.0210 0.5269 0.0071 0.0000 0.1221 -0.0278 4 F :fxyz -0.0018 -0.0642 0.0052 -0.0071 -0.0000 -0.1159 -0.8093 5 F :fxyz 0.0098 0.7384 -0.0722 -0.0001 0.0000 0.0469 0.3577 6 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 -0.2041 -0.5080 0.0788 7 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 0.2041 -0.5080 0.0788 8 F :g500 -0.0152 -0.0069 -0.1024 0.4624 0.0000 -0.5056 0.0728 Orbital 8 1 F :dxy -3.7901 2 F :dxy 15.3393 3 F :dxy -0.4593 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6364 Total CPU time used in SIRIUS : 0.71 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Thu Jan 23 17:45:21 2020 Host name : nazare089.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 : -199.3615699564867896 Iter. 1: Coupled cluster CC2 energy : -199.3615115740500983 Iter. 2: Coupled cluster CC2 energy : -199.3764675809792095 Iter. 3: Coupled cluster CC2 energy : -199.3819701712861558 Iter. 4: Coupled cluster CC2 energy : -199.3819264988441091 Iter. 5: Coupled cluster CC2 energy : -199.3819051465647760 Iter. 6: Coupled cluster CC2 energy : -199.3819245915708507 Iter. 7: Coupled cluster CC2 energy : -199.3819266690733798 Iter. 8: Coupled cluster CC2 energy : -199.3819260854054107 Iter. 9: Coupled cluster CC2 energy : -199.3819260532286535 Iter. 10: Coupled cluster CC2 energy : -199.3819260676894487 Iter. 11: Coupled cluster CC2 energy : -199.3819260685438337 CC2 energy converged to within 0.10D-07 is -199.381926068544 Final 2-norm of the CC vector function: 3.45084825D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total MP2 energy: -199.3615699565 Total CC2 energy: -199.3819260685 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no. 55 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 0.7906147133 21.5137207248 2 0.7975621391 21.7027697977 3 0.8229890604 22.3946715218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.591311355274144 @@ 1 2 -198.584363929467997 @@ 1 3 -198.558937008193141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6450 % Double Excitation Contribution : 11.3550 % ||T1||/||T2|| : 2.7940 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 | | -0.655915 | | 3 3 | 1 1 | 97 | | 0.655900 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.077907 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.077904 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.191457 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.191453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.188303 Printed all double excitations greater than 0.067394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4239 % Double Excitation Contribution : 19.5761 % ||T1||/||T2|| : 2.0269 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 | | 0.228275 | | 2 2 | 1 1 | 82 | | -0.543558 | | 3 3 | 1 1 | 97 | | -0.543667 | | 5 5 | 1 2 | 140 | | 0.259777 | | 6 6 | 1 1 | 168 | | 0.192626 | | 7 7 | 1 1 | 183 | | 0.192644 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.270035 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.189871 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.189899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.179359 Printed all double excitations greater than 0.088490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4791 % Double Excitation Contribution : 24.5209 % ||T1||/||T2|| : 1.7545 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 | | 0.480872 | | 1 1 | 2 3 | 56 | | -0.242239 | | 2 2 | 1 1 | 82 | | -0.252442 | | 3 3 | 1 1 | 97 | | -0.252468 | | 5 5 | 1 2 | 140 | | -0.413566 | | 6 6 | 1 1 | 168 | | 0.272322 | | 7 7 | 1 1 | 183 | | 0.272327 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | -0.114816 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.415401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.173757 Printed all double excitations greater than 0.099037 -------------------------- 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 0.7616028661 20.7242682053 2 0.7807925031 21.2464447912 3 0.8094009506 22.0249202474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.620323202427613 @@ 1 2 -198.601133565405064 @@ 1 3 -198.572525117918389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2117 % Double Excitation Contribution (+/-): 1.6316 % / 2.1567 % ||T1||/||T2|| : 5.0396 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 | | 0.675133 | | 3 3 | 1 1 | 97 | | 0.675133 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.076679 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.076679 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.088963 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.088963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2272 % Double Excitation Contribution (+/-): 2.0044 % / 2.7684 % ||T1||/||T2|| : 4.4668 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 | | -0.687867 | | 3 3 | 1 1 | 97 | | 0.687867 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.087048 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.087048 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.095024 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.095024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.043694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1263 % Double Excitation Contribution (+/-): 0.3776 % / 1.4961 % ||T1||/||T2|| : 7.2367 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 | | 0.566087 | | 5 5 | 1 2 | 140 | | -0.782921 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.069652 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.038425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027377 ******************************************************************************* -------------------------- 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.*** 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 0.0636486717 1.7319684603 2 0.6904574850 18.7883039045 3 0.7418388340 20.1864615339 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.318277396836550 @@ 2 2 -198.691468583561203 @@ 2 3 -198.640087234542875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9162 % Double Excitation Contribution : 9.0838 % ||T1||/||T2|| : 3.1636 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 | | 0.948686 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.250657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1614 % Double Excitation Contribution : 13.8386 % ||T1||/||T2|| : 2.4952 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 | | -0.840251 | | 5 6 | 2 1 | 112 | | 0.382195 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.161995 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.269393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.185646 Printed all double excitations greater than 0.074400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4009 % Double Excitation Contribution : 7.5991 % ||T1||/||T2|| : 3.4871 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 | | 0.429689 | | 5 6 | 2 1 | 112 | | 0.853667 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.183477 | | 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.072261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192251 Printed all double excitations greater than 0.055133 ******************************************************************************* -------------------------- 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.*** 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 0.0335082974 0.9118071549 2 0.6801538016 18.5079264159 3 0.7227319811 19.6665376172 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.348417771138486 @@ 2 2 -198.701772266990332 @@ 2 3 -198.659194087493603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7799 % Double Excitation Contribution (+/-): 0.3674 % / 1.8528 % ||T1||/||T2|| : 6.6365 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 | | 0.981998 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.030025 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.106257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6353 % Double Excitation Contribution (+/-): 2.2349 % / 3.1298 % ||T1||/||T2|| : 4.2001 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 | | -0.949465 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.123741 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.053883 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.055420 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.135685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194561 Printed all double excitations greater than 0.046324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2077 % Double Excitation Contribution (+/-): 1.5101 % / 2.2822 % ||T1||/||T2|| : 5.0368 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 | | 0.210440 | | 5 6 | 2 1 | 112 | | 0.950593 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.103808 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.111122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038948 ******************************************************************************* -------------------------- 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.*** 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 0.0636486717 1.7319684603 2 0.6904574850 18.7883039045 3 0.7418388340 20.1864615339 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.318277396836550 @@ 3 2 -198.691468583561203 @@ 3 3 -198.640087234542875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9162 % Double Excitation Contribution : 9.0838 % ||T1||/||T2|| : 3.1636 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 | | 0.948686 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.250657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190700 Printed all double excitations greater than 0.060279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1614 % Double Excitation Contribution : 13.8386 % ||T1||/||T2|| : 2.4952 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 | | -0.840251 | | 5 7 | 2 1 | 120 | | 0.382195 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.161995 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.269393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.185646 Printed all double excitations greater than 0.074400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4009 % Double Excitation Contribution : 7.5991 % ||T1||/||T2|| : 3.4871 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 | | 0.429689 | | 5 7 | 2 1 | 120 | | 0.853667 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.183477 | | 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.072261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192251 Printed all double excitations greater than 0.055133 ******************************************************************************* -------------------------- 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.*** 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 0.0335082974 0.9118071549 2 0.6801538016 18.5079264159 3 0.7227319811 19.6665376172 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.348417771138486 @@ 3 2 -198.701772266990332 @@ 3 3 -198.659194087493574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7799 % Double Excitation Contribution (+/-): 0.3674 % / 1.8528 % ||T1||/||T2|| : 6.6365 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 | | 0.981998 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.106257 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.030025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6353 % Double Excitation Contribution (+/-): 2.2349 % / 3.1298 % ||T1||/||T2|| : 4.2001 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 | | -0.949465 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.123741 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.053883 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.055420 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.135685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194561 Printed all double excitations greater than 0.046324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2077 % Double Excitation Contribution (+/-): 1.5101 % / 2.2822 % ||T1||/||T2|| : 5.0368 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 | | 0.210440 | | 5 7 | 2 1 | 120 | | 0.950593 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.103808 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.111122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038948 ******************************************************************************* -------------------------- 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.*** 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 0.7906155553 21.5137436370 2 0.7913591887 21.5339789310 3 0.8864379073 24.1212024741 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.591310513266393 @@ 4 2 -198.590566879874444 @@ 4 3 -198.495488161234050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1090 % Double Excitation Contribution : 11.8910 % ||T1||/||T2|| : 2.7221 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 | | 0.653455 | | 3 2 | 1 1 | 25 | | 0.654388 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.077722 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.077617 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.191011 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.190735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.187733 Printed all double excitations greater than 0.068967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3467 % Double Excitation Contribution : 11.6533 % ||T1||/||T2|| : 2.7534 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 | | -0.655904 | | 3 2 | 1 1 | 25 | | 0.655780 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.076290 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.076306 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.190672 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.190707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.187986 Printed all double excitations greater than 0.068274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7301 % Double Excitation Contribution : 8.2699 % ||T1||/||T2|| : 3.3305 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 | | -0.657190 | | 7 6 | 1 1 | 71 | | -0.657426 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.155580 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.155522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057515 ******************************************************************************* -------------------------- 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.*** 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 0.7807926023 21.2464474906 2 0.7912284278 21.5304207473 3 0.8727857007 23.7497070336 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.601133466202327 @@ 4 2 -198.590697640723192 @@ 4 3 -198.509140367883617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2271 % Double Excitation Contribution (+/-): 2.0044 % / 2.7685 % ||T1||/||T2|| : 4.4667 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 | | 0.687858 | | 3 2 | 1 1 | 25 | | 0.687876 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.087050 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.087047 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.095026 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.095024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.043694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5972 % Double Excitation Contribution (+/-): 2.2717 % / 3.1311 % ||T1||/||T2|| : 4.1844 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 | | -0.678846 | | 3 2 | 1 1 | 25 | | 0.678789 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.090551 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.090557 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.098623 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.098629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194522 Printed all double excitations greater than 0.046488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 1.6296 % / 2.2985 % ||T1||/||T2|| : 4.9455 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 | | -0.686444 | | 7 6 | 1 1 | 71 | | -0.686516 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.076794 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.083523 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.076783 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.083512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4378726454 11.9151207881 2 0.7594702531 20.6662368519 3 0.7970613588 21.6891428740 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.944053423176769 @@ 5 2 -198.622455815488223 @@ 5 3 -198.584864709714509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1755 % Double Excitation Contribution : 3.8245 % ||T1||/||T2|| : 5.0147 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 | | 0.222233 | | 3 7 | 1 1 | 184 | | 0.222233 | | 5 1 | 1 3 | 57 | | 0.910512 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 57 | 11089 | 0.047841 | | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.039414 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.039413 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.049996 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.059494 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.049645 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.049837 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.049834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7465 % Double Excitation Contribution : 10.2535 % ||T1||/||T2|| : 2.9585 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 | | 0.666918 | | 3 7 | 1 1 | 184 | | -0.666914 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.173872 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.173870 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.065783 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.065782 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073789 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4964 % Double Excitation Contribution : 12.5036 % ||T1||/||T2|| : 2.6453 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 | | -0.577623 | | 3 7 | 1 1 | 184 | | -0.577622 | | 5 1 | 2 3 | 58 | | 0.247480 | | 6 2 | 1 1 | 85 | | 0.226259 | | 7 3 | 1 1 | 100 | | 0.226261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.181850 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.181849 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.097710 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.097712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.187079 Printed all double excitations greater than 0.070721 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0535465394 1.4570754567 2 0.7326806143 19.9372536995 3 0.7496983483 20.4003297984 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.328379529145906 @@ 5 2 -198.649245454222722 @@ 5 3 -198.632227720198642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.1155 % / 0.3743 % ||T1||/||T2|| : 14.2539 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 | | 0.988194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.017455 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.020573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4024 % Double Excitation Contribution (+/-): 1.5911 % / 2.0065 % ||T1||/||T2|| : 5.1765 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 | | 0.684794 | | 3 7 | 1 1 | 184 | | 0.684812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.082868 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.082870 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.074589 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.074591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8104 % Double Excitation Contribution (+/-): 1.7456 % / 2.4440 % ||T1||/||T2|| : 4.7821 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 | | -0.690421 | | 3 7 | 1 1 | 184 | | 0.690288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.086877 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.086859 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.080032 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.080020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040937 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1014195827 2.7597672313 2 0.6601320462 17.9631067380 3 0.7667352103 20.8639263955 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.280506485843404 @@ 6 2 -198.721794022359063 @@ 6 3 -198.615190858216266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5277 % Double Excitation Contribution : 10.4723 % ||T1||/||T2|| : 2.9239 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 | | 0.941665 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.273939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.189238 Printed all double excitations greater than 0.064722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0005 % Double Excitation Contribution : 10.9995 % ||T1||/||T2|| : 2.8445 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 | | 0.927643 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.245371 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.106266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.188680 Printed all double excitations greater than 0.066331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3637 % Double Excitation Contribution : 10.6363 % ||T1||/||T2|| : 2.8986 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 | | 0.917988 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.083192 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.244939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189065 Printed all double excitations greater than 0.065227 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792347110 2.1560861645 2 0.6499522435 17.6861002173 3 0.7558480691 20.5676722132 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.302691357517006 @@ 6 2 -198.731973824997908 @@ 6 3 -198.626077999424894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.3460 % / 2.0864 % ||T1||/||T2|| : 6.3333 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 | | 0.981349 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.115668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5406 % Double Excitation Contribution (+/-): 1.8359 % / 2.6235 % ||T1||/||T2|| : 4.6287 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 | | 0.966667 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.121921 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.042373 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.043341 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.112141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution (+/-): 1.9229 % / 2.8152 % ||T1||/||T2|| : 4.4840 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 | | 0.963452 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.118679 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.128170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043534 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1014195827 2.7597672313 2 0.6601320462 17.9631067380 3 0.7667352103 20.8639263955 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.280506485843404 @@ 7 2 -198.721794022359035 @@ 7 3 -198.615190858216266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5277 % Double Excitation Contribution : 10.4723 % ||T1||/||T2|| : 2.9239 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 | | 0.941665 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.273939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.189238 Printed all double excitations greater than 0.064722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0005 % Double Excitation Contribution : 10.9995 % ||T1||/||T2|| : 2.8445 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 | | 0.927643 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.245371 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.106266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.188680 Printed all double excitations greater than 0.066331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3637 % Double Excitation Contribution : 10.6363 % ||T1||/||T2|| : 2.8986 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 | | 0.917988 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.083192 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.244939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189065 Printed all double excitations greater than 0.065227 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792347110 2.1560861645 2 0.6499522435 17.6861002173 3 0.7558480691 20.5676722132 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.302691357517006 @@ 7 2 -198.731973824997908 @@ 7 3 -198.626077999424894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.3460 % / 2.0864 % ||T1||/||T2|| : 6.3333 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 | | 0.981349 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.115668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5406 % Double Excitation Contribution (+/-): 1.8359 % / 2.6235 % ||T1||/||T2|| : 4.6287 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 | | 0.966667 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.121921 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.042373 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.043341 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.112141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2620 % Double Excitation Contribution (+/-): 1.9229 % / 2.8152 % ||T1||/||T2|| : 4.4840 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 | | 0.963452 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.118679 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.128170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043534 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 86 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7594705434 20.6662447519 2 0.7605932437 20.6967949817 3 0.9163042521 24.9339070570 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.622455525170182 @@ 8 2 -198.621332824847343 @@ 8 3 -198.465621816446742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7465 % Double Excitation Contribution : 10.2535 % ||T1||/||T2|| : 2.9585 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 | | 0.666936 | | 3 6 | 1 1 | 71 | | 0.666896 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.173864 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.173876 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.065783 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.065782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8806 % Double Excitation Contribution : 10.1194 % ||T1||/||T2|| : 2.9803 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 | | 0.667311 | | 3 6 | 1 1 | 71 | | -0.667452 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.173998 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.173962 | | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.065861 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.065848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2147 % Double Excitation Contribution : 9.7853 % ||T1||/||T2|| : 3.0363 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 | | -0.662162 | | 7 2 | 1 1 | 25 | | -0.662681 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.175762 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.175616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.189963 Printed all double excitations greater than 0.062563 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 86 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7496993299 20.4003565084 2 0.7607497131 20.7010527318 3 0.9048904537 24.6233218037 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.632226738622307 @@ 8 2 -198.621176355405765 @@ 8 3 -198.477035614838258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8104 % Double Excitation Contribution (+/-): 1.7456 % / 2.4440 % ||T1||/||T2|| : 4.7821 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 | | 0.690381 | | 3 6 | 1 1 | 71 | | 0.690329 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.086863 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.086871 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.080022 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.080029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3958 % Double Excitation Contribution (+/-): 1.9183 % / 2.6859 % ||T1||/||T2|| : 4.5519 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 | | 0.687550 | | 3 6 | 1 1 | 71 | | -0.687713 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.089617 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.089598 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.082664 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.082647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4856 % Double Excitation Contribution (+/-): 1.8836 % / 2.6309 % ||T1||/||T2|| : 4.5990 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 | | 0.686543 | | 7 2 | 1 1 | 25 | | 0.686524 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.083889 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.091800 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.083891 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.091802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042494 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 : -199.3819260685438337 Iter. 1: Coupled cluster CCSD energy : -199.3292742065583525 Iter. 2: Coupled cluster CCSD energy : -199.3445482668694808 Iter. 3: Coupled cluster CCSD energy : -199.3579561378792278 Iter. 4: Coupled cluster CCSD energy : -199.3595206483480808 Iter. 5: Coupled cluster CCSD energy : -199.3598072787089279 Iter. 6: Coupled cluster CCSD energy : -199.3599060177171225 Iter. 7: Coupled cluster CCSD energy : -199.3599144866684867 Iter. 8: Coupled cluster CCSD energy : -199.3598674197046989 Iter. 9: Coupled cluster CCSD energy : -199.3598614108505274 Iter. 10: Coupled cluster CCSD energy : -199.3598600092488766 Iter. 11: Coupled cluster CCSD energy : -199.3598585244225205 Iter. 12: Coupled cluster CCSD energy : -199.3598591540478253 Iter. 13: Coupled cluster CCSD energy : -199.3598586793781919 Iter. 14: Coupled cluster CCSD energy : -199.3598588935686280 Iter. 15: Coupled cluster CCSD energy : -199.3598588746125984 Iter. 16: Coupled cluster CCSD energy : -199.3598589519116331 Iter. 17: Coupled cluster CCSD energy : -199.3598589599070863 CCSD energy converged to within 0.10D-07 is -199.359858959907 Final 2-norm of the CC vector function: 7.76792687D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3819260685 Total CCSD energy: -199.3598589599 +--------------------------------------------+ ! 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 0.2366208282 6.4387802693 2 0.2382460429 6.4830046109 3 0.5776670322 15.7191195576 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.123238131667392 @@ 1 2 -199.121612916969440 @@ 1 3 -198.782191927746396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0945 % Double Excitation Contribution : 99.9055 % ||T1||/||T2|| : 0.0308 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 | | 0.014823 | | 3 3 | 1 1 | 97 | | -0.014823 | | 6 6 | 1 1 | 168 | | -0.013418 | | 7 7 | 1 1 | 183 | | 0.013418 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535151 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.535152 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.439737 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.439737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.006149 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1076 % Double Excitation Contribution : 99.8924 % ||T1||/||T2|| : 0.0328 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 | | 0.014750 | | 3 3 | 1 1 | 97 | | 0.014750 | | 5 5 | 1 2 | 140 | | 0.010540 | | 6 6 | 1 1 | 168 | | -0.013731 | | 7 7 | 1 1 | 183 | | -0.013731 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.530657 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.530657 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.444951 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.444951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.006560 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4723 % Double Excitation Contribution : 87.5277 % ||T1||/||T2|| : 0.3775 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 | | 0.088140 | | 1 1 | 2 3 | 56 | | -0.201626 | | 1 1 | 3 3 | 57 | | -0.130498 | | 5 5 | 1 2 | 140 | | -0.224054 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.878913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.070632 Printed all double excitations greater than 0.187113 -------------------------- 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 0.7857258536 21.3806880848 2 0.7986057563 21.7311680666 3 0.8241937250 22.4274521158 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.574133106350303 @@ 1 2 -198.561253203620055 @@ 1 3 -198.535665234857618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4241 % Double Excitation Contribution (+/-): 0.2800 % / 2.2959 % ||T1||/||T2|| : 6.1499 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 | | -0.250727 | | 2 2 | 1 1 | 82 | | 0.463463 | | 3 3 | 1 1 | 97 | | 0.463463 | | 5 5 | 1 2 | 140 | | 0.591836 | | 6 6 | 1 1 | 168 | | 0.227397 | | 7 7 | 1 1 | 183 | | 0.227397 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.035199 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.035199 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082890 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.049120 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.049120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4730 % Double Excitation Contribution (+/-): 0.3662 % / 2.1608 % ||T1||/||T2|| : 6.2107 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 | | 0.484459 | | 2 2 | 1 1 | 82 | | 0.452473 | | 3 3 | 1 1 | 97 | | 0.452473 | | 5 5 | 1 2 | 140 | | -0.469518 | | 6 6 | 1 1 | 168 | | 0.208756 | | 7 7 | 1 1 | 183 | | 0.208756 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.080698 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.053857 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.034699 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7618 % Double Excitation Contribution (+/-): 0.3026 % / 1.9356 % ||T1||/||T2|| : 6.6089 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 | | -0.651221 | | 3 3 | 1 1 | 97 | | 0.651221 | | 6 6 | 1 1 | 168 | | -0.247323 | | 7 7 | 1 1 | 183 | | 0.247323 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.043473 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.043473 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.064779 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.064779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029922 ******************************************************************************* -------------------------- 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 0.0497870736 1.3547751888 2 0.5864684381 15.9586179974 3 0.7546894269 20.5361439545 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.310071886292604 @@ 2 2 -198.773390521760660 @@ 2 3 -198.605169533007995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6620 % Double Excitation Contribution : 16.3380 % ||T1||/||T2|| : 2.2629 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 | | 0.909558 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.374278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.182934 Printed all double excitations greater than 0.080840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9812 % Double Excitation Contribution : 84.0188 % ||T1||/||T2|| : 0.4361 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 | | -0.126830 | | 5 6 | 1 1 | 111 | | 0.358638 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.872852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.079953 Printed all double excitations greater than 0.183324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6923 % Double Excitation Contribution : 7.3077 % ||T1||/||T2|| : 3.5615 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 | | 0.854344 | | 5 6 | 2 1 | 112 | | 0.435816 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.094174 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.155914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054065 ******************************************************************************* -------------------------- 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 0.0257119938 0.6996589422 2 0.5129279890 13.9574805816 3 0.7221994110 19.6520456500 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.334146966103816 @@ 2 2 -198.846930970875292 @@ 2 3 -198.637659548866424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5485 % Double Excitation Contribution (+/-): 0.1432 % / 3.3083 % ||T1||/||T2|| : 5.2890 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 | | 0.974909 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3139 % Double Excitation Contribution (+/-): 2.5940 % / 65.0921 % ||T1||/||T2|| : 0.6909 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 | | -0.217760 | | 1 2 | 3 1 | 48 | | -0.124790 | | 5 6 | 1 1 | 111 | | 0.486332 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.770875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.113691 Printed all double excitations greater than 0.164543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6052 % Double Excitation Contribution (+/-): 0.3148 % / 2.0800 % ||T1||/||T2|| : 6.3841 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 | | -0.833209 | | 5 6 | 2 1 | 112 | | -0.515399 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.063902 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.042362 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.070569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030950 ******************************************************************************* -------------------------- 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 0.0497870736 1.3547751888 2 0.5864684381 15.9586179974 3 0.7546894269 20.5361439545 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.310071886292604 @@ 3 2 -198.773390521760660 @@ 3 3 -198.605169533007995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6620 % Double Excitation Contribution : 16.3380 % ||T1||/||T2|| : 2.2629 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 | | 0.909558 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.374278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.182934 Printed all double excitations greater than 0.080840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9812 % Double Excitation Contribution : 84.0188 % ||T1||/||T2|| : 0.4361 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 | | -0.126830 | | 5 7 | 1 1 | 119 | | 0.358638 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.872852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.079953 Printed all double excitations greater than 0.183324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6923 % Double Excitation Contribution : 7.3077 % ||T1||/||T2|| : 3.5615 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 | | 0.854344 | | 5 7 | 2 1 | 120 | | 0.435816 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.094174 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.155914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054065 ******************************************************************************* -------------------------- 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 0.0257119938 0.6996589422 2 0.5129279890 13.9574805816 3 0.7221994110 19.6520456500 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.334146966103816 @@ 3 2 -198.846930970875292 @@ 3 3 -198.637659548866424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5485 % Double Excitation Contribution (+/-): 0.1432 % / 3.3083 % ||T1||/||T2|| : 5.2890 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 | | 0.974909 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3139 % Double Excitation Contribution (+/-): 2.5940 % / 65.0921 % ||T1||/||T2|| : 0.6909 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 | | -0.217760 | | 1 3 | 3 1 | 56 | | -0.124790 | | 5 7 | 1 1 | 119 | | 0.486332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.770875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.113691 Printed all double excitations greater than 0.164543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6052 % Double Excitation Contribution (+/-): 0.3148 % / 2.0800 % ||T1||/||T2|| : 6.3841 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 | | -0.833209 | | 5 7 | 2 1 | 120 | | -0.515399 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.063902 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.042362 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.070569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030950 ******************************************************************************* -------------------------- 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 0.2366199495 6.4387563588 2 0.7246465659 19.7186361205 3 0.8461585256 23.0251447417 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.123239010362539 @@ 4 2 -198.635212394031498 @@ 4 3 -198.513700434341104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0482 % Double Excitation Contribution : 99.9518 % ||T1||/||T2|| : 0.0220 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 | | -0.010586 | | 3 2 | 1 1 | 25 | | -0.010586 | | 6 7 | 1 1 | 86 | | 0.009581 | | 7 6 | 1 1 | 71 | | 0.009581 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.764403 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.628071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004391 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7194 % Double Excitation Contribution : 99.2806 % ||T1||/||T2|| : 0.0851 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 | | -0.050535 | | 3 2 | 1 1 | 25 | | -0.050535 | | 6 7 | 1 1 | 86 | | -0.030168 | | 7 6 | 1 1 | 71 | | -0.030168 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.598610 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.734427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.016963 Printed all double excitations greater than 0.199279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4101 % Double Excitation Contribution : 7.5899 % ||T1||/||T2|| : 3.4893 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 | | -0.650386 | | 3 2 | 1 1 | 25 | | 0.650391 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078155 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.078155 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.133086 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.133085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055100 ******************************************************************************* -------------------------- 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 0.2345741061 6.3830861281 2 0.6417337054 17.4624624194 3 0.8241940569 22.4274611460 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.125284853757336 @@ 4 2 -198.718125254459636 @@ 4 3 -198.535664903001049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1847 % Double Excitation Contribution (+/-): 0.0684 % / 99.7470 % ||T1||/||T2|| : 0.0430 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 | | 0.019976 | | 3 2 | 1 1 | 25 | | -0.019976 | | 6 7 | 1 1 | 86 | | -0.019375 | | 7 6 | 1 1 | 71 | | 0.019375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.777780 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.609603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.008594 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3077 % Double Excitation Contribution (+/-): 0.0995 % / 98.5928 % ||T1||/||T2|| : 0.1151 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 | | 0.066499 | | 3 2 | 1 1 | 25 | | -0.066499 | | 6 7 | 1 1 | 86 | | 0.041078 | | 7 6 | 1 1 | 71 | | -0.041078 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.578319 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.746799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.022871 Printed all double excitations greater than 0.198688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7618 % Double Excitation Contribution (+/-): 0.3026 % / 1.9356 % ||T1||/||T2|| : 6.6090 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 | | 0.651224 | | 3 2 | 1 1 | 25 | | 0.651224 | | 6 7 | 1 1 | 86 | | 0.247314 | | 7 6 | 1 1 | 71 | | 0.247314 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.043484 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.043484 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.064770 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.064770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029921 ******************************************************************************* -------------------------- 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 0.4355855767 11.8528864829 2 0.7195703057 19.5805040546 3 0.7606686922 20.6988480412 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.924273383243417 @@ 5 2 -198.640288654201413 @@ 5 3 -198.599190267660788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2700 % Double Excitation Contribution : 7.7300 % ||T1||/||T2|| : 3.4549 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 | | 0.210240 | | 3 7 | 1 1 | 184 | | 0.210240 | | 5 1 | 1 3 | 57 | | 0.891518 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 57 | 11089 | 0.080533 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.087179 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.099890 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.112228 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.112228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192115 Printed all double excitations greater than 0.055606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0265 % Double Excitation Contribution : 98.9735 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.064623 | | 3 7 | 1 1 | 184 | | 0.064623 | | 6 2 | 1 1 | 85 | | -0.028465 | | 7 3 | 1 1 | 100 | | 0.028465 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.668620 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.668620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.020263 Printed all double excitations greater than 0.198971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3662 % Double Excitation Contribution : 92.6338 % ||T1||/||T2|| : 0.2820 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 | | 0.236945 | | 5 1 | 1 3 | 57 | | 0.113404 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.632264 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.632264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.054281 Printed all double excitations greater than 0.192493 ******************************************************************************* -------------------------- 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 0.0281066741 0.7648215066 2 0.2411554763 6.5621743199 3 0.2419472573 6.5837197772 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.331752285850030 @@ 5 2 -199.118703483609607 @@ 5 3 -199.117911702595762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5268 % Double Excitation Contribution (+/-): 0.1032 % / 0.3700 % ||T1||/||T2|| : 14.5025 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 | | 0.988305 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003060 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007706 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.006548 | | 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010032 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.007809 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004715 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005726 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005629 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007410 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003763 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007410 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003763 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.002998 | | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.009375 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004187 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005951 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.003992 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.003992 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006171 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003362 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009266 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011148 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005135 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004130 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005073 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003847 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002808 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003068 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.002952 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002806 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002766 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003098 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.003917 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003814 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006558 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003132 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003814 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006558 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003132 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002766 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003098 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.003917 | | 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.004051 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010120 | | 3 1 7 1 | 15 3 1 3 | 198 57 | (-) 11286 | -0.002955 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005415 | | 5 2 1 2 | 22 10 2 1 | 50 91 | (-) 17870 | 0.002918 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003184 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003362 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004579 | | 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003181 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003042 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003943 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003344 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005415 | | 5 3 1 3 | 7 10 2 1 | 35 106 | (-) 20825 | 0.002918 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003362 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004579 | | 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003181 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003042 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003943 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003184 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003344 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003768 | | 7 5 3 5 | 15 2 1 2 | 114 141 | (-) 27834 | -0.002998 | | 7 5 3 5 | 10 6 1 2 | 109 145 | (-) 28621 | -0.002767 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002822 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003367 | | 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002880 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (+) 33546 | -0.002800 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003598 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004165 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005751 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003739 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004931 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003572 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004765 | | 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003136 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.002995 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003776 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003791 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003189 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006237 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004165 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005751 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003739 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004931 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003572 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004765 | | 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003136 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (+) 36501 | -0.002800 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003598 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.002995 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003776 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003189 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006237 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003791 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006665 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003029 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003069 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004186 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003278 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007778 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003882 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003054 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003042 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003325 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003538 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006665 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003029 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003069 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004186 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003278 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007778 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003882 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003054 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003042 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003325 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2069 % Double Excitation Contribution (+/-): 0.0669 % / 99.7262 % ||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 6 | 1 1 | 169 | | 0.024986 | | 3 7 | 1 1 | 184 | | -0.024986 | | 6 2 | 1 1 | 85 | | -0.016163 | | 7 3 | 1 1 | 100 | | 0.016163 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.699065 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.699065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.009096 Printed all double excitations greater than 0.199793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2608 % Double Excitation Contribution (+/-): 0.0665 % / 99.6727 % ||T1||/||T2|| : 0.0511 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 | | -0.025086 | | 3 7 | 1 1 | 184 | | -0.025086 | | 5 1 | 1 3 | 57 | | -0.020912 | | 6 2 | 1 1 | 85 | | 0.016195 | | 7 3 | 1 1 | 100 | | 0.016195 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698851 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.010214 Printed all double excitations greater than 0.199739 ******************************************************************************* -------------------------- 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 0.0768189699 2.0903505057 2 0.5580507170 15.1853324684 3 0.7178436261 19.5335187127 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.283039989966028 @@ 6 2 -198.801808242925489 @@ 6 3 -198.642015333797218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7571 % Double Excitation Contribution : 21.2429 % ||T1||/||T2|| : 1.9255 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 | | 0.882680 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.433875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.177490 Printed all double excitations greater than 0.092180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1437 % Double Excitation Contribution : 78.8563 % ||T1||/||T2|| : 0.5178 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 | | -0.131357 | | 5 2 | 1 1 | 46 | | 0.424250 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.841643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.091965 Printed all double excitations greater than 0.177602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7483 % Double Excitation Contribution : 7.2517 % ||T1||/||T2|| : 3.5763 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 | | 0.934221 | | 5 2 | 2 1 | 47 | | 0.199543 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.164060 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 ******************************************************************************* -------------------------- 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 0.0652281685 1.7749487537 2 0.4780503199 13.0084109267 3 0.6975697939 18.9818396764 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.294630791431274 @@ 6 2 -198.881808640000429 @@ 6 3 -198.662289165957503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3649 % Double Excitation Contribution (+/-): 0.1191 % / 4.5160 % ||T1||/||T2|| : 4.5359 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 | | 0.969401 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.196204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4746 % Double Excitation Contribution (+/-): 1.8253 % / 56.7001 % ||T1||/||T2|| : 0.8418 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 | | -0.221558 | | 5 2 | 1 1 | 46 | | 0.572903 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.715951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.128802 Printed all double excitations greater than 0.153004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7329 % Double Excitation Contribution (+/-): 0.4004 % / 1.8667 % ||T1||/||T2|| : 6.5657 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 | | 0.937296 | | 5 2 | 2 1 | 47 | | 0.285041 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.079306 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.030828 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.041302 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.049554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030114 ******************************************************************************* -------------------------- 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 0.0768189699 2.0903505057 2 0.5580507170 15.1853324684 3 0.7178436261 19.5335187127 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.283039989966056 @@ 7 2 -198.801808242925489 @@ 7 3 -198.642015333797247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7571 % Double Excitation Contribution : 21.2429 % ||T1||/||T2|| : 1.9255 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 | | 0.882680 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.433875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.177490 Printed all double excitations greater than 0.092180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1437 % Double Excitation Contribution : 78.8563 % ||T1||/||T2|| : 0.5178 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 | | -0.131357 | | 5 3 | 1 1 | 54 | | 0.424250 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.841643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.091965 Printed all double excitations greater than 0.177602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7483 % Double Excitation Contribution : 7.2517 % ||T1||/||T2|| : 3.5763 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 | | 0.934221 | | 5 3 | 2 1 | 55 | | 0.199543 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.164060 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 ******************************************************************************* -------------------------- 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 0.0652281685 1.7749487537 2 0.4780503199 13.0084109267 3 0.6975697939 18.9818396764 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.294630791431302 @@ 7 2 -198.881808640000429 @@ 7 3 -198.662289165957503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3649 % Double Excitation Contribution (+/-): 0.1191 % / 4.5160 % ||T1||/||T2|| : 4.5359 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 | | 0.969401 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.196204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4746 % Double Excitation Contribution (+/-): 1.8253 % / 56.7001 % ||T1||/||T2|| : 0.8418 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 | | -0.221558 | | 5 3 | 1 1 | 54 | | 0.572903 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.715951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.128802 Printed all double excitations greater than 0.153004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7329 % Double Excitation Contribution (+/-): 0.4004 % / 1.8667 % ||T1||/||T2|| : 6.5657 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 | | 0.937296 | | 5 3 | 2 1 | 55 | | 0.285041 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.079306 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.030828 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.041302 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.049554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030114 ******************************************************************************* -------------------------- 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 0.2398971552 6.5279336602 2 0.7195702710 19.5805031101 3 0.8117433675 22.0886606521 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.119961804738779 @@ 8 2 -198.640288688914211 @@ 8 3 -198.548115592439103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | | -0.012562 | | 3 6 | 1 1 | 71 | | 0.012562 | | 6 3 | 1 1 | 40 | | 0.008169 | | 7 2 | 1 1 | 25 | | -0.008169 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699804 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.004575 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0267 % Double Excitation Contribution : 98.9733 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.064630 | | 3 6 | 1 1 | 71 | | 0.064630 | | 6 3 | 1 1 | 40 | | 0.028466 | | 7 2 | 1 1 | 25 | | 0.028466 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.668619 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.668619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.020265 Printed all double excitations greater than 0.198971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7446 % Double Excitation Contribution : 7.2554 % ||T1||/||T2|| : 3.5753 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 | | 0.669351 | | 3 6 | 1 1 | 71 | | 0.669326 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.125033 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.125038 | | 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.066108 | | 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.066110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192608 Printed all double excitations greater than 0.053872 ******************************************************************************* -------------------------- 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 0.2411555532 6.5621764130 2 0.6354124222 17.2904515510 3 0.7941035939 21.6086579954 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.118703406690145 @@ 8 2 -198.724446537755398 @@ 8 3 -198.565755366035518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2069 % Double Excitation Contribution (+/-): 0.0669 % / 99.7262 % ||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 7 | 1 1 | 86 | | -0.024986 | | 3 6 | 1 1 | 71 | | -0.024986 | | 6 3 | 1 1 | 40 | | 0.016163 | | 7 2 | 1 1 | 25 | | 0.016163 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699065 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.009096 Printed all double excitations greater than 0.199793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4321 % Double Excitation Contribution (+/-): 0.1010 % / 98.4670 % ||T1||/||T2|| : 0.1205 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 | | -0.071760 | | 3 6 | 1 1 | 71 | | 0.071760 | | 6 3 | 1 1 | 40 | | -0.039657 | | 7 2 | 1 1 | 25 | | 0.039657 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.667114 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.667114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.023934 Printed all double excitations greater than 0.198563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9627 % Double Excitation Contribution (+/-): 0.3569 % / 1.6804 % ||T1||/||T2|| : 6.9342 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 | | 0.678146 | | 3 6 | 1 1 | 71 | | 0.678146 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061380 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061380 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.030881 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (-) 26401 | 0.033508 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.030881 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (-) 48885 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028547 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 : -199.3598589599070863 Iter. 1: Coupled cluster CC3 energy : -199.3983323831172640 Iter. 2: Coupled cluster CC3 energy : -199.3927845731794832 Iter. 3: Coupled cluster CC3 energy : -199.3990811170732513 Iter. 4: Coupled cluster CC3 energy : -199.3997429516990394 Iter. 5: Coupled cluster CC3 energy : -199.3996509112429578 Iter. 6: Coupled cluster CC3 energy : -199.3997234425576437 Iter. 7: Coupled cluster CC3 energy : -199.3996975943333894 Iter. 8: Coupled cluster CC3 energy : -199.3996889667108690 Iter. 9: Coupled cluster CC3 energy : -199.3997015232471313 Iter. 10: Coupled cluster CC3 energy : -199.3996983160737670 Iter. 11: Coupled cluster CC3 energy : -199.3997042914728866 Iter. 12: Coupled cluster CC3 energy : -199.3997045113521835 Iter. 13: Coupled cluster CC3 energy : -199.3997062499602464 Iter. 14: Coupled cluster CC3 energy : -199.3997034469040557 Iter. 15: Coupled cluster CC3 energy : -199.3997039590522320 Iter. 16: Coupled cluster CC3 energy : -199.3997043397081939 Iter. 17: Coupled cluster CC3 energy : -199.3997045729612125 Iter. 18: Coupled cluster CC3 energy : -199.3997045469871807 Iter. 19: Coupled cluster CC3 energy : -199.3997046261291075 Iter. 20: Coupled cluster CC3 energy : -199.3997046284549413 CC3 energy converged to within 0.10D-07 is -199.399704628455 Final 2-norm of the CC vector function: 3.34642437D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3598589599 Total CC3 energy: -199.3997046285 +--------------------------------------------+ ! 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= 0.577667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0904745878 2.4619387708 2 0.0932356385 2.5370707808 3 0.4561048262 12.4112436670 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.309230040620832 @@ 1 2 -199.306468989971080 @@ 1 3 -198.943599802210230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution : 99.9510 % ||T1||/||T2|| : 0.0221 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 | | 0.009597 | | 3 3 | 1 1 | 97 | | -0.009597 | | 6 6 | 1 1 | 168 | | -0.009465 | | 6 6 | 5 1 | 172 | | 0.004752 | | 7 7 | 1 1 | 183 | | 0.009465 | | 7 7 | 5 1 | 187 | | -0.004752 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.547078 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.547078 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.424440 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.424440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004425 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0572 % Double Excitation Contribution : 99.9428 % ||T1||/||T2|| : 0.0239 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 | | 0.009665 | | 3 3 | 1 1 | 97 | | 0.009665 | | 5 5 | 1 2 | 140 | | 0.007943 | | 6 6 | 1 1 | 168 | | -0.009726 | | 7 7 | 1 1 | 183 | | -0.009726 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.536086 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.536086 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.437969 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.437969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.004783 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4388 % Double Excitation Contribution : 93.5612 % ||T1||/||T2|| : 0.2623 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 | | 0.055853 | | 1 1 | 2 3 | 56 | | -0.138574 | | 1 1 | 3 3 | 57 | | -0.101879 | | 5 5 | 1 2 | 140 | | -0.164965 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.816251 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.250489 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.250489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.050749 Printed all double excitations greater than 0.193454 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= 0.456105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094028 2.558619 2 0.096728 2.632112 3 0.460868 12.540846 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= 0.460868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093892 2.554937 2 0.096597 2.628540 3 0.460688 12.535963 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= 0.460688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093897 2.555074 2 0.096602 2.628675 3 0.460694 12.536117 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.939010804970138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0502 % Double Excitation Contribution : 99.9498 % ||T1||/||T2|| : 0.0224 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 | | 0.009770 | | 3 3 | 1 1 | 97 | | -0.009770 | | 6 6 | 1 1 | 168 | | -0.009600 | | 6 6 | 5 1 | 172 | | 0.004753 | | 7 7 | 1 1 | 183 | | 0.009600 | | 7 7 | 5 1 | 187 | | -0.004753 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546239 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.546239 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.425369 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.425369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004480 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 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 | | 0.009844 | | 3 3 | 1 1 | 97 | | 0.009844 | | 5 5 | 1 2 | 140 | | 0.007966 | | 6 6 | 1 1 | 168 | | -0.009864 | | 7 7 | 1 1 | 183 | | -0.009864 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535634 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.535634 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.438384 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.438384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6078 % Double Excitation Contribution : 93.3922 % ||T1||/||T2|| : 0.2660 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 | | 0.056606 | | 1 1 | 2 3 | 56 | | -0.141220 | | 1 1 | 3 3 | 57 | | -0.103273 | | 5 5 | 1 2 | 140 | | -0.166445 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.823235 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.241880 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.241880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.051411 Printed all double excitations greater than 0.193279 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= 0.096602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103470 2.815555 2 0.106033 2.885309 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= 0.106033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103240 2.809310 2 0.105807 2.879161 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= 0.105807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103246 2.809458 2 0.105813 2.879307 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 -199.293892037132110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution : 99.9467 % ||T1||/||T2|| : 0.0231 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 | | 0.010190 | | 3 3 | 1 1 | 97 | | -0.010190 | | 6 6 | 1 1 | 168 | | -0.009941 | | 6 6 | 5 1 | 172 | | 0.004759 | | 7 7 | 1 1 | 183 | | 0.009941 | | 7 7 | 5 1 | 187 | | -0.004759 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.544260 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.544260 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.427535 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.427535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.004616 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0617 % Double Excitation Contribution : 99.9383 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010275 | | 3 3 | 1 1 | 97 | | 0.010275 | | 5 5 | 1 2 | 140 | | 0.008054 | | 6 6 | 1 1 | 168 | | -0.010178 | | 7 7 | 1 1 | 183 | | -0.010178 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.534554 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.534554 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.439368 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.439368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.004969 Printed all double excitations greater than 0.199938 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103307 2.811135 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.296397300068691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution : 99.9467 % ||T1||/||T2|| : 0.0231 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 | | 0.010190 | | 3 3 | 1 1 | 97 | | -0.010190 | | 6 6 | 1 1 | 168 | | -0.009941 | | 6 6 | 5 1 | 172 | | 0.004759 | | 7 7 | 1 1 | 183 | | 0.009941 | | 7 7 | 5 1 | 187 | | -0.004759 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.544260 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.544260 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.427535 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.427535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.004616 Printed all double excitations greater than 0.199947 -------------------------- 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= 0.824194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7739279517 21.0596508457 2 0.7836429482 21.3240093460 3 0.7955699773 21.6485603179 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.625776676712377 @@ 1 2 -198.616061680287459 @@ 1 3 -198.604134651168323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1662 % Double Excitation Contribution (+/-): 17.2836 % / 34.5502 % ||T1||/||T2|| : 0.9640 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 | | -0.177528 | | 2 2 | 1 1 | 82 | | 0.192050 | | 3 3 | 1 1 | 97 | | 0.192050 | | 5 5 | 1 2 | 140 | | 0.587447 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.285427 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.259084 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.285427 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.259084 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.279121 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.279121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.138804 Printed all double excitations greater than 0.143991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7368 % Double Excitation Contribution (+/-): 1.3842 % / 8.8789 % ||T1||/||T2|| : 2.9570 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 | | 0.511996 | | 3 3 | 1 1 | 97 | | 0.511996 | | 5 5 | 1 2 | 140 | | 0.448221 | | 6 6 | 1 1 | 168 | | 0.247484 | | 7 7 | 1 1 | 183 | | 0.247484 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089098 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.070449 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.105029 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089098 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.070449 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.105029 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082554 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.065811 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.065811 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.102275 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.102275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.189459 Printed all double excitations greater than 0.064072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5789 % Double Excitation Contribution (+/-): 1.0184 % / 5.4027 % ||T1||/||T2|| : 3.8175 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 | | 0.512527 | | 2 2 | 1 1 | 82 | | 0.374520 | | 3 3 | 1 1 | 97 | | 0.374520 | | 5 5 | 1 2 | 140 | | -0.556994 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.064762 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.054090 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.064762 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.054090 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.130522 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.072570 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.054500 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.054500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.193472 Printed all double excitations greater than 0.050680 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= 0.795570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774830 21.084195 2 0.783943 21.332175 3 0.795795 21.654672 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= 0.795795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774823 21.084020 2 0.783942 21.332140 3 0.795794 21.654648 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.603910915546891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4064 % Double Excitation Contribution (+/-): 15.8487 % / 31.7448 % ||T1||/||T2|| : 1.0493 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 | | -0.186517 | | 2 2 | 1 1 | 82 | | 0.210987 | | 3 3 | 1 1 | 97 | | 0.210987 | | 5 5 | 1 2 | 140 | | 0.603392 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.273078 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.246356 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.273078 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.246356 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.265735 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.265735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.144785 Printed all double excitations greater than 0.137976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9154 % Double Excitation Contribution (+/-): 1.6316 % / 9.4530 % ||T1||/||T2|| : 2.8322 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 | | 0.517275 | | 3 3 | 1 1 | 97 | | 0.517275 | | 5 5 | 1 2 | 140 | | 0.427545 | | 6 6 | 1 1 | 168 | | 0.249799 | | 7 7 | 1 1 | 183 | | 0.249799 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089155 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.078267 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.112059 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089155 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.078267 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.112059 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.078236 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.109762 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.109762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.188590 Printed all double excitations greater than 0.066587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4475 % Double Excitation Contribution (+/-): 1.0660 % / 5.4865 % ||T1||/||T2|| : 3.7764 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 | | 0.513718 | | 2 2 | 1 1 | 82 | | 0.371408 | | 3 3 | 1 1 | 97 | | 0.371408 | | 5 5 | 1 2 | 140 | | -0.559840 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.063657 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.056390 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.063657 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.056390 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.130879 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.072702 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.057283 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.057283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.193336 Printed all double excitations greater than 0.051196 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= 0.783942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775183 21.093798 2 0.784072 21.335687 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= 0.784072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775180 21.093708 2 0.784072 21.335672 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.615633080038606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2180 % Double Excitation Contribution (+/-): 15.2235 % / 30.5585 % ||T1||/||T2|| : 1.0882 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 | | -0.189972 | | 2 2 | 1 1 | 82 | | 0.219168 | | 3 3 | 1 1 | 97 | | 0.219168 | | 5 5 | 1 2 | 140 | | 0.609631 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.267529 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.240771 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.267529 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.240771 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.259868 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.259868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.147266 Printed all double excitations greater than 0.135325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5267 % Double Excitation Contribution (+/-): 1.7491 % / 9.7242 % ||T1||/||T2|| : 2.7777 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 | | 0.519538 | | 3 3 | 1 1 | 97 | | 0.519538 | | 5 5 | 1 2 | 140 | | 0.417953 | | 6 6 | 1 1 | 168 | | 0.250705 | | 7 7 | 1 1 | 183 | | 0.250705 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.089155 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.081720 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.115183 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.089155 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.081720 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.115183 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.076253 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.113133 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.113133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.188177 Printed all double excitations greater than 0.067745 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775443 21.100887 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775439 21.100769 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.624265615607158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5782 % Double Excitation Contribution (+/-): 14.7685 % / 29.6533 % ||T1||/||T2|| : 1.1185 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 | | -0.192679 | | 2 2 | 1 1 | 82 | | 0.225186 | | 3 3 | 1 1 | 97 | | 0.225186 | | 5 5 | 1 2 | 140 | | 0.614155 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.263411 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.236418 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.263411 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.236418 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.255310 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.255310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.149102 Printed all double excitations greater than 0.133299 ******************************************************************************* -------------------------- 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= 0.754689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0362939065 0.9876074344 2 0.4528217812 12.3219074681 3 0.7477772870 20.3480550602 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.363410721949066 @@ 2 2 -198.946882847209537 @@ 2 3 -198.651927341447788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7657 % Double Excitation Contribution : 27.2343 % ||T1||/||T2|| : 1.6346 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 | | 0.848288 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.496401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0310 % Double Excitation Contribution : 76.9690 % ||T1||/||T2|| : 0.5470 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 | | 0.461798 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.837987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095981 Printed all double excitations greater than 0.175464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8437 % Double Excitation Contribution : 17.1563 % ||T1||/||T2|| : 2.1974 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 | | 0.828932 | | 5 6 | 2 1 | 112 | | 0.365557 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.218951 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.251115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182037 Printed all double excitations greater than 0.082840 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= 0.747777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036355 0.989263 2 0.453086 12.329095 3 0.747803 20.348742 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.651902079507352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7869 % Double Excitation Contribution : 27.2131 % ||T1||/||T2|| : 1.6355 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 | | 0.848413 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.496193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170631 Printed all double excitations greater than 0.104332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0201 % Double Excitation Contribution : 76.9799 % ||T1||/||T2|| : 0.5468 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 | | 0.461656 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.838017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095958 Printed all double excitations greater than 0.175476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8847 % Double Excitation Contribution : 17.1153 % ||T1||/||T2|| : 2.2006 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 | | 0.829121 | | 5 6 | 2 1 | 112 | | 0.365684 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.218608 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.250752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182082 Printed all double excitations greater than 0.082741 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= 0.453086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038746 1.054325 2 0.463254 12.605776 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= 0.463254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038668 1.052201 2 0.462935 12.597107 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= 0.462935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038670 1.052266 2 0.462945 12.597385 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.936759218044045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5687 % Double Excitation Contribution : 26.4313 % ||T1||/||T2|| : 1.6683 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 | | 0.852987 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.488478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.171544 Printed all double excitations greater than 0.102823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6059 % Double Excitation Contribution : 77.3941 % ||T1||/||T2|| : 0.5405 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 | | 0.456175 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.839238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.095091 Printed all double excitations greater than 0.175948 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041615 1.132412 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041597 1.131909 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.358107744051097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4818 % Double Excitation Contribution : 25.5182 % ||T1||/||T2|| : 1.7084 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 | | 0.858298 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.479302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.172606 Printed all double excitations greater than 0.101031 ******************************************************************************* -------------------------- 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= 0.722199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0214149847 0.5827313756 2 0.3703477298 10.0776743657 3 0.7129504366 19.4003682526 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.378289643788065 @@ 2 2 -199.029356898698467 @@ 2 3 -198.686754191870278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6743 % Double Excitation Contribution (+/-): 0.1314 % / 6.1943 % ||T1||/||T2|| : 3.8482 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 | | 0.960521 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.231747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1419 % Double Excitation Contribution (+/-): 2.4010 % / 54.4571 % ||T1||/||T2|| : 0.8711 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 | | -0.149418 | | 5 6 | 1 1 | 111 | | 0.621655 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.709207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.131365 Printed all double excitations greater than 0.150809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1808 % Double Excitation Contribution (+/-): 0.3372 % / 5.4820 % ||T1||/||T2|| : 4.0230 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 | | -0.816274 | | 5 6 | 2 1 | 112 | | -0.510026 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.153353 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.089015 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.096345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048246 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= 0.712950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021477 0.584422 2 0.370726 10.087954 3 0.712997 19.401628 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.686707902049733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6831 % Double Excitation Contribution (+/-): 0.1314 % / 6.1855 % ||T1||/||T2|| : 3.8510 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 | | 0.960567 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.231566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.193580 Printed all double excitations greater than 0.050267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1243 % Double Excitation Contribution (+/-): 2.4020 % / 54.4737 % ||T1||/||T2|| : 0.8708 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 | | -0.149596 | | 5 6 | 1 1 | 111 | | 0.621444 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.709280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.131338 Printed all double excitations greater than 0.150832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2007 % Double Excitation Contribution (+/-): 0.3367 % / 5.4626 % ||T1||/||T2|| : 4.0303 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 | | -0.816384 | | 5 6 | 2 1 | 112 | | -0.510034 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.152990 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.088824 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.096183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048164 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= 0.370726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023560 0.641100 2 0.383164 10.426433 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= 0.383164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023488 0.639153 2 0.382759 10.415396 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= 0.382759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023490 0.639191 2 0.382771 10.415739 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -199.016933257719273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9540 % Double Excitation Contribution (+/-): 0.1313 % / 5.9146 % ||T1||/||T2|| : 3.9421 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 | | 0.961988 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.225976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5447 % Double Excitation Contribution (+/-): 2.4240 % / 55.0312 % ||T1||/||T2|| : 0.8605 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 | | -0.155520 | | 5 6 | 1 1 | 111 | | 0.614325 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.711806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.130453 Printed all double excitations greater than 0.151599 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025389 0.690859 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025387 0.690816 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.374317591506838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1794 % Double Excitation Contribution (+/-): 0.1313 % / 5.6893 % ||T1||/||T2|| : 4.0225 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 | | 0.963164 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.221210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048252 ******************************************************************************* -------------------------- 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= 0.754689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0362939065 0.9876074344 2 0.4528217812 12.3219074681 3 0.7477772870 20.3480550602 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.363410721949066 @@ 3 2 -198.946882847209537 @@ 3 3 -198.651927341447788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7657 % Double Excitation Contribution : 27.2343 % ||T1||/||T2|| : 1.6346 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 | | 0.848288 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.496401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170606 Printed all double excitations greater than 0.104373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0310 % Double Excitation Contribution : 76.9690 % ||T1||/||T2|| : 0.5470 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 | | 0.461798 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.837987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095981 Printed all double excitations greater than 0.175464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8437 % Double Excitation Contribution : 17.1563 % ||T1||/||T2|| : 2.1974 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 | | 0.828932 | | 5 7 | 2 1 | 120 | | 0.365557 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.218951 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.251115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182037 Printed all double excitations greater than 0.082840 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= 0.747777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036355 0.989263 2 0.453086 12.329095 3 0.747803 20.348742 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.651902079507352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7869 % Double Excitation Contribution : 27.2131 % ||T1||/||T2|| : 1.6355 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 | | 0.848413 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.496193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170631 Printed all double excitations greater than 0.104332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0201 % Double Excitation Contribution : 76.9799 % ||T1||/||T2|| : 0.5468 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 | | 0.461656 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.838017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.095958 Printed all double excitations greater than 0.175476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8847 % Double Excitation Contribution : 17.1153 % ||T1||/||T2|| : 2.2006 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 | | 0.829121 | | 5 7 | 2 1 | 120 | | 0.365684 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.218608 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.250752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.182082 Printed all double excitations greater than 0.082741 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= 0.453086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038746 1.054325 2 0.463254 12.605776 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= 0.463254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038668 1.052201 2 0.462935 12.597107 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= 0.462935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038670 1.052266 2 0.462945 12.597385 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.936759218044074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5687 % Double Excitation Contribution : 26.4313 % ||T1||/||T2|| : 1.6683 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 | | 0.852987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.488478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.171544 Printed all double excitations greater than 0.102823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6059 % Double Excitation Contribution : 77.3941 % ||T1||/||T2|| : 0.5405 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 | | 0.456175 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.839238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.095091 Printed all double excitations greater than 0.175948 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041615 1.132412 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041597 1.131909 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.358107744051125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4818 % Double Excitation Contribution : 25.5182 % ||T1||/||T2|| : 1.7084 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 | | 0.858298 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.479302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.172606 Printed all double excitations greater than 0.101031 ******************************************************************************* -------------------------- 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= 0.722199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0214149847 0.5827313756 2 0.3703477298 10.0776743657 3 0.7129504366 19.4003682526 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.378289643788065 @@ 3 2 -199.029356898698467 @@ 3 3 -198.686754191870278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6743 % Double Excitation Contribution (+/-): 0.1314 % / 6.1943 % ||T1||/||T2|| : 3.8482 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 | | 0.960521 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.231747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1419 % Double Excitation Contribution (+/-): 2.4010 % / 54.4571 % ||T1||/||T2|| : 0.8711 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 | | -0.149418 | | 5 7 | 1 1 | 119 | | 0.621655 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.709207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.131365 Printed all double excitations greater than 0.150809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1808 % Double Excitation Contribution (+/-): 0.3372 % / 5.4820 % ||T1||/||T2|| : 4.0230 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 | | -0.816274 | | 5 7 | 2 1 | 120 | | -0.510026 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.153353 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.089015 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.096345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048246 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= 0.712950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.021477 0.584422 2 0.370726 10.087954 3 0.712997 19.401628 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.686707902049733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6831 % Double Excitation Contribution (+/-): 0.1314 % / 6.1855 % ||T1||/||T2|| : 3.8510 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 | | 0.960567 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.231566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.193580 Printed all double excitations greater than 0.050267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1243 % Double Excitation Contribution (+/-): 2.4020 % / 54.4737 % ||T1||/||T2|| : 0.8708 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 | | -0.149596 | | 5 7 | 1 1 | 119 | | 0.621444 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.709280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.131338 Printed all double excitations greater than 0.150832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2007 % Double Excitation Contribution (+/-): 0.3367 % / 5.4626 % ||T1||/||T2|| : 4.0303 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 | | -0.816384 | | 5 7 | 2 1 | 120 | | -0.510034 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.152990 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.088824 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.096183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048164 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= 0.370726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023560 0.641100 2 0.383164 10.426433 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= 0.383164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023488 0.639153 2 0.382759 10.415396 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= 0.382759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023490 0.639191 2 0.382771 10.415739 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -199.016933257719273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9540 % Double Excitation Contribution (+/-): 0.1313 % / 5.9146 % ||T1||/||T2|| : 3.9421 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 | | 0.961988 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.225976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5447 % Double Excitation Contribution (+/-): 2.4240 % / 55.0312 % ||T1||/||T2|| : 0.8605 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 | | -0.155520 | | 5 7 | 1 1 | 119 | | 0.614325 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.711806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.130453 Printed all double excitations greater than 0.151599 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025389 0.690859 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025387 0.690816 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.374317591506838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1794 % Double Excitation Contribution (+/-): 0.1313 % / 5.6893 % ||T1||/||T2|| : 4.0225 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 | | 0.963164 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.221210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048252 ******************************************************************************* -------------------------- 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= 0.846159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0818218996 2.2264871457 2 0.4529196269 12.3245699851 3 0.7892855638 21.4775527276 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.317882728896990 @@ 4 2 -198.946785001508715 @@ 4 3 -198.610419064666218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0234 % Double Excitation Contribution : 99.9766 % ||T1||/||T2|| : 0.0153 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 | | -0.006532 | | 3 2 | 1 1 | 25 | | -0.006532 | | 6 7 | 1 1 | 86 | | 0.006489 | | 6 7 | 5 1 | 90 | | -0.003395 | | 7 6 | 1 1 | 71 | | 0.006489 | | 7 6 | 5 1 | 75 | | -0.003395 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.784858 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.602308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.003056 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0476 % Double Excitation Contribution : 99.9524 % ||T1||/||T2|| : 0.0218 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 | | -0.011637 | | 3 2 | 1 1 | 25 | | -0.011637 | | 6 7 | 1 1 | 86 | | -0.007189 | | 7 6 | 1 1 | 71 | | -0.007189 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.595107 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.775595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.004363 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution : 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.026476 | | 3 2 | 1 1 | 25 | | -0.026476 | | 6 7 | 1 1 | 86 | | 0.011878 | | 7 6 | 1 1 | 71 | | -0.011878 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475443 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475443 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494652 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.008339 Printed all double excitations greater than 0.199826 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= 0.789286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083758 2.279172 2 0.458454 12.475167 3 0.791526 21.538520 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= 0.791526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083683 2.277129 2 0.458241 12.469375 3 0.791439 21.536160 Converged root to diff. 0.000087 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.608265271086310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0237 % Double Excitation Contribution : 99.9763 % ||T1||/||T2|| : 0.0154 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 | | -0.006609 | | 3 2 | 1 1 | 25 | | -0.006609 | | 6 7 | 1 1 | 86 | | 0.006556 | | 6 7 | 5 1 | 90 | | -0.003394 | | 7 6 | 1 1 | 71 | | 0.006556 | | 7 6 | 5 1 | 75 | | -0.003394 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.784079 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.603254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.003081 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution : 99.9497 % ||T1||/||T2|| : 0.0224 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 | | -0.012006 | | 3 2 | 1 1 | 25 | | -0.012006 | | 6 7 | 1 1 | 86 | | -0.007451 | | 7 6 | 1 1 | 71 | | -0.007451 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.595598 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.774436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.004484 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1918 % Double Excitation Contribution : 99.8082 % ||T1||/||T2|| : 0.0438 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 | | 0.027896 | | 3 2 | 1 1 | 25 | | -0.027896 | | 6 7 | 1 1 | 86 | | 0.012366 | | 7 6 | 1 1 | 71 | | -0.012366 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475822 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475822 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494096 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.008759 Printed all double excitations greater than 0.199808 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= 0.458241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093966 2.556936 2 0.485732 13.217441 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= 0.485732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093179 2.535540 2 0.483735 13.163098 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= 0.483735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093237 2.537103 2 0.483881 13.167084 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= 0.483881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093233 2.536989 2 0.483871 13.166789 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.915834028920500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.006958 | | 3 2 | 1 1 | 25 | | -0.006958 | | 6 7 | 1 1 | 86 | | 0.006839 | | 6 7 | 5 1 | 90 | | -0.003396 | | 7 6 | 1 1 | 71 | | 0.006839 | | 7 6 | 5 1 | 75 | | -0.003396 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.780603 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.607428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.003193 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution : 99.9352 % ||T1||/||T2|| : 0.0255 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 | | -0.013841 | | 3 2 | 1 1 | 25 | | -0.013841 | | 6 7 | 1 1 | 86 | | -0.008732 | | 7 6 | 1 1 | 71 | | -0.008732 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.597577 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.769109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.005089 Printed all double excitations greater than 0.199935 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103551 2.817767 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103300 2.810929 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103306 2.811096 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 -199.296398746488819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | | -0.007282 | | 3 2 | 1 1 | 25 | | -0.007282 | | 6 7 | 1 1 | 86 | | 0.007103 | | 6 7 | 5 1 | 90 | | -0.003400 | | 7 6 | 1 1 | 71 | | 0.007103 | | 7 6 | 5 1 | 75 | | -0.003400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.777656 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.610909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.003298 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- 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= 0.824194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0784549850 2.1348687395 2 0.3662642602 9.9665575064 3 0.7710923190 20.9824893538 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.321249643472754 @@ 4 2 -199.033440368265104 @@ 4 3 -198.628612309448243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0906 % Double Excitation Contribution (+/-): 0.0700 % / 99.8394 % ||T1||/||T2|| : 0.0301 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 | | 0.012313 | | 3 2 | 1 1 | 25 | | -0.012313 | | 6 7 | 1 1 | 86 | | -0.013150 | | 6 7 | 5 1 | 90 | | 0.007002 | | 7 6 | 1 1 | 71 | | 0.013150 | | 7 6 | 5 1 | 75 | | -0.007002 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.814511 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.560129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006018 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1387 % Double Excitation Contribution (+/-): 0.0866 % / 99.7748 % ||T1||/||T2|| : 0.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.020044 | | 3 2 | 1 1 | 25 | | -0.020043 | | 6 7 | 1 1 | 86 | | 0.010538 | | 7 6 | 1 1 | 71 | | -0.010538 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.552923 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.806230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.007448 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3537 % Double Excitation Contribution (+/-): 1.9310 % / 97.7153 % ||T1||/||T2|| : 0.0596 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 | | 0.037821 | | 3 2 | 1 1 | 25 | | -0.037813 | | 6 7 | 1 1 | 86 | | 0.016388 | | 7 6 | 1 1 | 71 | | -0.016382 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.464462 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.464460 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.491311 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.491311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.011894 Printed all double excitations greater than 0.199646 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= 0.771092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080330 2.185893 2 0.371557 10.110591 3 0.773182 21.039352 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= 0.773182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080258 2.183922 2 0.371354 10.105052 3 0.773101 21.037161 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.626603170085389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0919 % Double Excitation Contribution (+/-): 0.0697 % / 99.8384 % ||T1||/||T2|| : 0.0303 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 | | 0.012449 | | 3 2 | 1 1 | 25 | | -0.012449 | | 6 7 | 1 1 | 86 | | -0.013273 | | 6 7 | 5 1 | 90 | | 0.006997 | | 7 6 | 1 1 | 71 | | 0.013273 | | 7 6 | 5 1 | 75 | | -0.006997 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.813132 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.562049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006063 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1457 % Double Excitation Contribution (+/-): 0.0866 % / 99.7677 % ||T1||/||T2|| : 0.0382 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 | | 0.020608 | | 3 2 | 1 1 | 25 | | -0.020608 | | 6 7 | 1 1 | 86 | | 0.010963 | | 7 6 | 1 1 | 71 | | -0.010963 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.554413 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.804481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.007633 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3765 % Double Excitation Contribution (+/-): 1.8927 % / 97.7308 % ||T1||/||T2|| : 0.0615 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 | | 0.039097 | | 3 2 | 1 1 | 25 | | -0.039094 | | 6 7 | 1 1 | 86 | | 0.016821 | | 7 6 | 1 1 | 71 | | -0.016822 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | -0.464936 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.464936 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.490722 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | 0.490723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.012273 Printed all double excitations greater than 0.199623 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= 0.371354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092825 2.525903 2 0.404514 11.007391 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= 0.404514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091882 2.500247 2 0.402158 10.943276 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= 0.402158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091950 2.502079 2 0.402327 10.947879 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= 0.402327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091945 2.501948 2 0.402315 10.947546 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.997389708603492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 0.0681 % / 99.8321 % ||T1||/||T2|| : 0.0316 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 | | 0.013220 | | 3 2 | 1 1 | 25 | | -0.013220 | | 6 7 | 1 1 | 86 | | -0.013959 | | 6 7 | 5 1 | 90 | | 0.006975 | | 7 6 | 1 1 | 71 | | 0.013959 | | 7 6 | 5 1 | 75 | | -0.006975 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.805560 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.572409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.006319 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1928 % Double Excitation Contribution (+/-): 0.0871 % / 99.7201 % ||T1||/||T2|| : 0.0440 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 | | 0.024076 | | 3 2 | 1 1 | 25 | | -0.024076 | | 6 7 | 1 1 | 86 | | 0.013527 | | 7 6 | 1 1 | 71 | | -0.013527 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.562108 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.794605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.008782 Printed all double excitations greater than 0.199807 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100233 2.727479 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100026 2.721838 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100031 2.721979 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.299673751628319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution (+/-): 0.0672 % / 99.8279 % ||T1||/||T2|| : 0.0324 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 | | 0.013702 | | 3 2 | 1 1 | 25 | | -0.013702 | | 6 7 | 1 1 | 86 | | -0.014380 | | 6 7 | 5 1 | 90 | | 0.006969 | | 7 6 | 1 1 | 71 | | 0.014380 | | 7 6 | 5 1 | 75 | | -0.006969 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.801375 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.577995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.006479 Printed all double excitations greater than 0.199895 ******************************************************************************* -------------------------- 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= 0.760669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963675306 10.7857091630 2 0.4542194320 12.3599394802 3 0.5415500539 14.7363265856 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.003337097872901 @@ 5 2 -198.945485196438057 @@ 5 3 -198.858154574555869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7000 % Double Excitation Contribution : 16.3000 % ||T1||/||T2|| : 2.2660 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 | | 0.880026 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.243462 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.243462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.182975 Printed all double excitations greater than 0.080747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0514 % Double Excitation Contribution : 99.9486 % ||T1||/||T2|| : 0.0227 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 | | -0.011754 | | 3 7 | 1 1 | 184 | | 0.011754 | | 6 2 | 1 1 | 85 | | -0.008146 | | 7 3 | 1 1 | 100 | | 0.008146 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.690379 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.690379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.004536 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5283 % Double Excitation Contribution : 87.4717 % ||T1||/||T2|| : 0.3785 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 | | 0.097899 | | 5 1 | 1 3 | 57 | | 0.328911 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.631444 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.631444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.070791 Printed all double excitations greater than 0.187053 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= 0.541550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404515 11.007416 2 0.472850 12.866908 3 0.556944 15.155209 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= 0.556944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404007 10.993581 2 0.471650 12.834242 3 0.555949 15.128147 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= 0.555949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404036 10.994387 2 0.471729 12.836388 3 0.556014 15.129909 Converged root to diff. -0.000065 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.843690704384784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6920 % Double Excitation Contribution : 15.3080 % ||T1||/||T2|| : 2.3521 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 | | 0.881996 | +-----------------------------------------------------------------------------+ | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.081687 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.231201 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.231201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.184056 Printed all double excitations greater than 0.078251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0617 % Double Excitation Contribution : 99.9383 % ||T1||/||T2|| : 0.0248 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 | | -0.013156 | | 3 7 | 1 1 | 184 | | 0.013156 | | 6 2 | 1 1 | 85 | | -0.008919 | | 7 3 | 1 1 | 100 | | 0.008919 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688935 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.004966 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2038 % Double Excitation Contribution : 88.7962 % ||T1||/||T2|| : 0.3552 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 | | 0.101566 | | 5 1 | 1 3 | 57 | | 0.307068 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.635305 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.635305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.066944 Printed all double excitations greater than 0.188464 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= 0.471729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406728 11.067634 2 0.478119 13.010284 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= 0.478119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406531 11.062266 2 0.477649 12.997483 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= 0.477649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406544 11.062615 2 0.477684 12.998438 Converged root to diff. -0.000035 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.922020793586341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0067 % Double Excitation Contribution : 14.9933 % ||T1||/||T2|| : 2.3811 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 | | 0.882537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.078837 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.082844 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.227149 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.227149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.184398 Printed all double excitations greater than 0.077442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0655 % Double Excitation Contribution : 99.9345 % ||T1||/||T2|| : 0.0256 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 | | -0.013647 | | 3 7 | 1 1 | 184 | | 0.013647 | | 6 2 | 1 1 | 85 | | -0.009193 | | 7 3 | 1 1 | 100 | | 0.009193 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688435 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005118 Printed all double excitations greater than 0.199934 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408656 11.120083 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408595 11.118434 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.991109685836818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2642 % Double Excitation Contribution : 14.7358 % ||T1||/||T2|| : 2.4054 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 | | 0.882947 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.079631 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.083802 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.223779 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.223779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.184677 Printed all double excitations greater than 0.076775 ******************************************************************************* -------------------------- 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= 0.241947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0519140844 1.4126540964 2 0.1055635368 2.8725299594 3 0.1065418746 2.8991518841 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.347790544059677 @@ 5 2 -199.294141091620418 @@ 5 3 -199.293162753857359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.1099 % / 0.4367 % ||T1||/||T2|| : 13.4893 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 | | 0.988297 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003110 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008499 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007189 | | 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010886 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008292 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005021 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005940 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005800 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007781 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003721 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007781 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003721 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 | | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008914 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004131 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005600 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004409 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004409 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006570 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003563 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010212 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011811 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005395 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004320 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005244 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003952 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002974 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003274 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003146 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002961 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003041 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003390 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004289 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003943 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006973 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003238 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003943 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006973 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003238 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003041 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003390 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004289 | | 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003844 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010370 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005483 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003146 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003599 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004616 | | 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003065 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003103 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003858 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003337 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005483 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003599 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004616 | | 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003065 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003103 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003858 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003146 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003337 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003745 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003273 | | 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002959 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004564 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005930 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003949 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004931 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003678 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004695 | | 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003326 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003064 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003936 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003429 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006766 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004564 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005930 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003949 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004931 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003678 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004695 | | 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003326 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003064 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003429 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006766 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003936 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007656 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003215 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003109 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004589 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003493 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009018 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003960 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003351 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003207 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013882 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003676 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003783 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007656 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003215 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003109 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004589 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003493 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009018 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003960 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003351 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003207 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013882 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003676 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1125 % Double Excitation Contribution (+/-): 0.0660 % / 99.8215 % ||T1||/||T2|| : 0.0336 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 | | 0.017004 | | 3 7 | 1 1 | 184 | | -0.017004 | | 6 2 | 1 1 | 85 | | -0.012003 | | 7 3 | 1 1 | 100 | | 0.012003 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698978 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006710 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 2.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6803 % Double Excitation Contribution (+/-): 0.0658 % / 99.2539 % ||T1||/||T2|| : 0.0828 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 | | -0.074705 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696966 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.016496 Printed all double excitations greater than 0.199319 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= 0.106542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052051 1.416392 2 0.108889 2.963030 3 0.109857 2.989372 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= 0.109857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052049 1.416329 2 0.108810 2.960877 3 0.109779 2.987226 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 -199.289926095298000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1096 % / 0.4316 % ||T1||/||T2|| : 13.5562 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 | | 0.988311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008475 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007169 | | 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010863 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008282 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005013 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005936 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005798 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007779 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007779 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 | | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008904 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004123 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005588 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004396 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004396 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006560 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003558 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010184 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011796 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005389 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004317 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005241 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003950 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002966 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003269 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003142 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002959 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003020 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003380 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004277 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003945 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006959 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003945 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006959 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003020 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003380 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004277 | | 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003850 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010352 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005491 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003148 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003586 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 | | 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003072 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003098 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003864 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005491 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003586 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 | | 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003072 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003098 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003864 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003148 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003278 | | 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002956 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004542 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005929 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003937 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004938 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003670 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004702 | | 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003322 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003063 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003426 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006749 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004542 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005929 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003937 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004938 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003670 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004702 | | 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003322 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003063 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003426 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006749 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007637 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003213 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004577 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003486 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008996 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003342 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003201 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013095 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003595 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003781 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007637 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003213 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004577 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003486 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008996 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003342 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003201 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013095 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003595 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1151 % Double Excitation Contribution (+/-): 0.0656 % / 99.8193 % ||T1||/||T2|| : 0.0339 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 | | 0.017268 | | 3 7 | 1 1 | 184 | | -0.017268 | | 6 2 | 1 1 | 85 | | -0.012147 | | 7 3 | 1 1 | 100 | | 0.012147 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698938 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006786 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 2.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6266 % Double Excitation Contribution (+/-): 0.0654 % / 99.3080 % ||T1||/||T2|| : 0.0794 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 | | -0.016561 | | 3 7 | 1 1 | 184 | | -0.016561 | | 5 1 | 1 3 | 57 | | -0.070889 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.697124 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.015832 Printed all double excitations greater than 0.199372 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= 0.108810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052050 1.416348 2 0.108835 2.961557 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.290869397037739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1096 % / 0.4316 % ||T1||/||T2|| : 13.5562 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 | | 0.988311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008475 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007169 | | 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010863 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008282 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005013 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005936 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005798 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007779 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007779 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 | | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008904 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004123 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005588 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004396 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004396 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006560 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003558 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010184 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011796 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005389 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004317 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005241 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003950 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002966 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003269 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003142 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002959 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003020 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003380 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004277 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003945 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006959 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003945 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006959 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003020 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003380 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004277 | | 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003850 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010352 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005491 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003148 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003586 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 | | 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003072 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003098 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003864 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005491 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003586 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 | | 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003072 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003098 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003864 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003148 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003278 | | 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002956 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004542 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005929 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003937 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004938 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003670 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004702 | | 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003322 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003063 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003426 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006749 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004542 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005929 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003937 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004938 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003670 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004702 | | 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003322 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003063 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003426 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006749 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007637 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003213 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004577 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003486 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008996 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003342 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003201 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013095 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003595 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003781 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007637 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003213 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004577 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003486 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008996 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003342 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003201 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013095 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003595 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1151 % Double Excitation Contribution (+/-): 0.0656 % / 99.8193 % ||T1||/||T2|| : 0.0339 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 | | 0.017268 | | 3 7 | 1 1 | 184 | | -0.017268 | | 6 2 | 1 1 | 85 | | -0.012147 | | 7 3 | 1 1 | 100 | | 0.012147 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698938 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006786 Printed all double excitations greater than 0.199885 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052103 1.417781 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.347602126692180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4593 % Double Excitation Contribution (+/-): 0.1095 % / 0.4312 % ||T1||/||T2|| : 13.5625 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 | | 0.988312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003108 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008468 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007163 | | 5 1 1 1 | 1 2 2 2 | 29 29 | (-) 5573 | 0.010857 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008279 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.005010 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005935 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005797 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007776 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003727 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007776 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003727 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 5770 | -0.003070 | | 5 1 1 1 | 1 3 1 3 | 1 57 | (-) 11089 | 0.008900 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004121 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.005580 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004390 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004390 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006555 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003556 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010177 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.011791 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005387 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004316 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005240 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003949 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002962 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003266 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003139 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002956 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003013 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003377 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004272 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003944 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006957 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003232 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003944 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006957 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003232 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003013 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003377 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004272 | | 2 1 6 1 | 4 2 1 3 | 172 56 | (+) 11062 | 0.003851 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010344 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005489 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003149 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003582 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004618 | | 2 2 6 2 | 3 3 1 1 | 171 84 | (-) 16605 | -0.003075 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003097 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003866 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005489 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003582 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004618 | | 1 3 5 3 | 15 3 2 1 | 156 99 | (-) 19560 | -0.003075 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003097 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003866 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003149 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003748 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003279 | | 3 5 7 5 | 13 3 1 2 | 196 142 | (-) 28114 | -0.002955 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003627 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004535 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005927 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (+) 33153 | -0.003933 | | 6 6 2 6 | 3 1 1 1 | 87 168 | (-) 33153 | -0.004940 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003669 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004704 | | 6 6 2 6 | 2 2 1 1 | 86 169 | (+) 33350 | 0.003320 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003062 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003812 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003929 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003423 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006746 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004535 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005927 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (+) 36108 | -0.003933 | | 5 7 1 7 | 16 1 3 1 | 72 183 | (-) 36108 | -0.004940 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003669 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004704 | | 5 7 1 7 | 15 2 3 1 | 71 184 | (+) 36305 | 0.003320 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003627 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003062 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003812 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003423 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006746 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003929 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007628 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003212 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | 0.003108 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004575 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003485 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008984 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003958 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003339 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003200 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013074 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003585 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003778 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007628 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003212 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | 0.003108 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004575 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003485 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008984 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003958 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003339 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003200 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013074 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003585 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002941 ******************************************************************************* -------------------------- 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= 0.717844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0517131987 1.4071877185 2 0.4339881451 11.8094181602 3 0.7141193931 19.4321771772 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.347991429755922 @@ 6 2 -198.965716483308199 @@ 6 3 -198.685585235362424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3442 % Double Excitation Contribution : 36.6558 % ||T1||/||T2|| : 1.3146 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 | | 0.791393 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.583241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.159178 Printed all double excitations greater than 0.121088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9432 % Double Excitation Contribution : 68.0568 % ||T1||/||T2|| : 0.6851 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 | | 0.548813 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.780368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.113037 Printed all double excitations greater than 0.164993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7538 % Double Excitation Contribution : 12.2462 % ||T1||/||T2|| : 2.6769 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 | | 0.907700 | | 5 2 | 2 1 | 47 | | 0.195941 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.219419 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.144669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187354 Printed all double excitations greater than 0.069989 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= 0.714119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051757 1.408388 2 0.434119 11.812986 3 0.714126 19.432364 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.685578352512749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3604 % Double Excitation Contribution : 36.6396 % ||T1||/||T2|| : 1.3150 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 | | 0.791495 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.583105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.159198 Printed all double excitations greater than 0.121061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9331 % Double Excitation Contribution : 68.0669 % ||T1||/||T2|| : 0.6849 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 | | 0.548712 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.780419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.113019 Printed all double excitations greater than 0.165005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7601 % Double Excitation Contribution : 12.2399 % ||T1||/||T2|| : 2.6777 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 | | 0.907742 | | 5 2 | 2 1 | 47 | | 0.195907 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.219338 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.144648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187361 Printed all double excitations greater than 0.069971 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= 0.434119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054744 1.489666 2 0.443209 12.060330 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= 0.443209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054653 1.487178 2 0.442940 12.053007 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= 0.442940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054656 1.487252 2 0.442948 12.053228 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.956756630771878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4411 % Double Excitation Contribution : 35.5589 % ||T1||/||T2|| : 1.3462 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 | | 0.798273 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.573891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.160550 Printed all double excitations greater than 0.119263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2809 % Double Excitation Contribution : 68.7191 % ||T1||/||T2|| : 0.6747 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 | | 0.541996 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.783437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.111859 Printed all double excitations greater than 0.165794 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058193 1.583522 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058162 1.582673 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.341542462607208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6603 % Double Excitation Contribution : 34.3397 % ||T1||/||T2|| : 1.3828 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 | | 0.805847 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.563313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.162062 Printed all double excitations greater than 0.117200 ******************************************************************************* -------------------------- 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= 0.697570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0503502885 1.3701010450 2 0.3430730085 9.3354914465 3 0.6929928180 18.8572938264 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.349354339972365 @@ 6 2 -199.056631619951276 @@ 6 3 -198.706711810415811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8671 % Double Excitation Contribution (+/-): 0.1051 % / 10.0277 % ||T1||/||T2|| : 2.9781 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 | | 0.941185 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.303867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189597 Printed all double excitations greater than 0.063664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9395 % Double Excitation Contribution (+/-): 1.5756 % / 40.4849 % ||T1||/||T2|| : 1.1737 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 | | 0.731507 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.604346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.152236 Printed all double excitations greater than 0.129708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9025 % Double Excitation Contribution (+/-): 0.4690 % / 3.6285 % ||T1||/||T2|| : 4.8379 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 | | 0.923306 | | 5 2 | 2 1 | 47 | | 0.300522 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100925 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.066177 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.099556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040485 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= 0.692993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050396 1.371348 2 0.343252 9.340360 3 0.692997 18.857414 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.706707391217009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8766 % Double Excitation Contribution (+/-): 0.1051 % / 10.0182 % ||T1||/||T2|| : 2.9796 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 | | 0.941235 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.303715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9216 % Double Excitation Contribution (+/-): 1.5762 % / 40.5022 % ||T1||/||T2|| : 1.1733 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 | | 0.731359 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.604471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152213 Printed all double excitations greater than 0.129736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9047 % Double Excitation Contribution (+/-): 0.4686 % / 3.6267 % ||T1||/||T2|| : 4.8392 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 | | 0.923336 | | 5 2 | 2 1 | 47 | | 0.300470 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100883 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.066168 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.099535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040474 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= 0.343252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053388 1.452756 2 0.355416 9.671353 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= 0.355416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053291 1.450112 2 0.355038 9.661071 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= 0.355038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053293 1.450166 2 0.355049 9.661377 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -199.044655551328134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4748 % Double Excitation Contribution (+/-): 0.1047 % / 9.4205 % ||T1||/||T2|| : 3.0820 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 | | 0.944436 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.293951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8499 % Double Excitation Contribution (+/-): 1.6006 % / 41.5494 % ||T1||/||T2|| : 1.1478 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 | | -0.153159 | | 5 2 | 1 1 | 46 | | 0.721888 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.611664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.150798 Printed all double excitations greater than 0.131377 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055510 1.510496 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055508 1.510456 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.344196392382685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8803 % Double Excitation Contribution (+/-): 0.1045 % / 9.0152 % ||T1||/||T2|| : 3.1568 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 | | 0.946592 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.287140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190662 Printed all double excitations greater than 0.060398 ******************************************************************************* -------------------------- 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= 0.717844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0517131987 1.4071877185 2 0.4339881451 11.8094181602 3 0.7141193931 19.4321771772 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.347991429755922 @@ 7 2 -198.965716483308199 @@ 7 3 -198.685585235362424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3442 % Double Excitation Contribution : 36.6558 % ||T1||/||T2|| : 1.3146 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 | | 0.791393 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.583241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.159178 Printed all double excitations greater than 0.121088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9432 % Double Excitation Contribution : 68.0568 % ||T1||/||T2|| : 0.6851 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 | | 0.548813 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.780368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.113037 Printed all double excitations greater than 0.164993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7538 % Double Excitation Contribution : 12.2462 % ||T1||/||T2|| : 2.6769 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 | | 0.907700 | | 5 3 | 2 1 | 55 | | 0.195941 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.219419 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.144669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187354 Printed all double excitations greater than 0.069989 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= 0.714119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051757 1.408388 2 0.434119 11.812986 3 0.714126 19.432364 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.685578352512749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3604 % Double Excitation Contribution : 36.6396 % ||T1||/||T2|| : 1.3150 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 | | 0.791495 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.583105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.159198 Printed all double excitations greater than 0.121061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9331 % Double Excitation Contribution : 68.0669 % ||T1||/||T2|| : 0.6849 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 | | 0.548712 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.780419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.113019 Printed all double excitations greater than 0.165005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7601 % Double Excitation Contribution : 12.2399 % ||T1||/||T2|| : 2.6777 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 | | 0.907742 | | 5 3 | 2 1 | 55 | | 0.195907 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.219338 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.144648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.187361 Printed all double excitations greater than 0.069971 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= 0.434119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054744 1.489666 2 0.443209 12.060330 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= 0.443209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054653 1.487178 2 0.442940 12.053007 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= 0.442940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054656 1.487252 2 0.442948 12.053228 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.956756630771878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4411 % Double Excitation Contribution : 35.5589 % ||T1||/||T2|| : 1.3462 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 | | 0.798273 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.573891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.160550 Printed all double excitations greater than 0.119263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2809 % Double Excitation Contribution : 68.7191 % ||T1||/||T2|| : 0.6747 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 | | 0.541996 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.783437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.111859 Printed all double excitations greater than 0.165794 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058193 1.583522 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058162 1.582673 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.341542462607208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6603 % Double Excitation Contribution : 34.3397 % ||T1||/||T2|| : 1.3828 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 | | 0.805847 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.563313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.162062 Printed all double excitations greater than 0.117200 ******************************************************************************* -------------------------- 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= 0.697570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0503502885 1.3701010450 2 0.3430730085 9.3354914465 3 0.6929928180 18.8572938264 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.349354339972365 @@ 7 2 -199.056631619951304 @@ 7 3 -198.706711810415840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8671 % Double Excitation Contribution (+/-): 0.1051 % / 10.0277 % ||T1||/||T2|| : 2.9781 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 | | 0.941185 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.303867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189597 Printed all double excitations greater than 0.063664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9395 % Double Excitation Contribution (+/-): 1.5756 % / 40.4849 % ||T1||/||T2|| : 1.1737 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 | | 0.731507 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.604346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.152236 Printed all double excitations greater than 0.129708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9025 % Double Excitation Contribution (+/-): 0.4690 % / 3.6285 % ||T1||/||T2|| : 4.8379 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 | | 0.923306 | | 5 3 | 2 1 | 55 | | 0.300522 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100925 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.066177 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.099556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040485 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= 0.692993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050396 1.371348 2 0.343252 9.340360 3 0.692997 18.857414 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.706707391217037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8766 % Double Excitation Contribution (+/-): 0.1051 % / 10.0182 % ||T1||/||T2|| : 2.9796 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 | | 0.941235 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.303715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9216 % Double Excitation Contribution (+/-): 1.5762 % / 40.5022 % ||T1||/||T2|| : 1.1733 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 | | 0.731359 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.604471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.152213 Printed all double excitations greater than 0.129736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9047 % Double Excitation Contribution (+/-): 0.4686 % / 3.6267 % ||T1||/||T2|| : 4.8392 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 | | 0.923336 | | 5 3 | 2 1 | 55 | | 0.300470 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100883 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.066168 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.099535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040474 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= 0.343252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053388 1.452756 2 0.355416 9.671353 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= 0.355416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053291 1.450112 2 0.355038 9.661071 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= 0.355038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053293 1.450166 2 0.355049 9.661377 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -199.044655551328134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4748 % Double Excitation Contribution (+/-): 0.1047 % / 9.4205 % ||T1||/||T2|| : 3.0820 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 | | 0.944436 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.293951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.8499 % Double Excitation Contribution (+/-): 1.6006 % / 41.5494 % ||T1||/||T2|| : 1.1478 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 | | -0.153159 | | 5 3 | 1 1 | 54 | | 0.721888 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.611664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.150798 Printed all double excitations greater than 0.131377 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055510 1.510496 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055508 1.510456 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.344196392382713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8803 % Double Excitation Contribution (+/-): 0.1045 % / 9.0152 % ||T1||/||T2|| : 3.1568 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 | | 0.946592 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.287140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.190662 Printed all double excitations greater than 0.060398 ******************************************************************************* -------------------------- 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= 0.811743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0879684209 2.3937424982 2 0.4493352108 12.2270330614 3 0.7851558598 21.3651777661 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.311736207602081 @@ 8 2 -198.950369417609068 @@ 8 3 -198.614548768639906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 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 | | -0.007782 | | 3 6 | 1 1 | 71 | | 0.007782 | | 6 3 | 1 1 | 40 | | 0.005650 | | 7 2 | 1 1 | 25 | | -0.005650 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699688 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.003153 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0489 % Double Excitation Contribution : 99.9511 % ||T1||/||T2|| : 0.0221 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 | | 0.011378 | | 3 6 | 1 1 | 71 | | 0.011378 | | 6 3 | 1 1 | 40 | | 0.007931 | | 7 2 | 1 1 | 25 | | 0.007931 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690780 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.004421 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7071 % Double Excitation Contribution : 99.2929 % ||T1||/||T2|| : 0.0844 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 | | -0.057358 | | 3 6 | 1 1 | 71 | | -0.057367 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.401396 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.553265 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.401392 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.553272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.016818 Printed all double excitations greater than 0.199292 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= 0.785156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088836 2.417340 2 0.451907 12.297005 3 0.786263 21.395298 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= 0.786263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088800 2.416365 2 0.451800 12.294097 3 0.786217 21.394050 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.613487743094169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 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 | | -0.007821 | | 3 6 | 1 1 | 71 | | 0.007821 | | 6 3 | 1 1 | 40 | | 0.005673 | | 7 2 | 1 1 | 25 | | -0.005673 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699677 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.003164 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0502 % Double Excitation Contribution : 99.9498 % ||T1||/||T2|| : 0.0224 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 | | 0.011576 | | 3 6 | 1 1 | 71 | | 0.011576 | | 6 3 | 1 1 | 40 | | 0.008041 | | 7 2 | 1 1 | 25 | | 0.008041 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690569 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.004481 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7814 % Double Excitation Contribution : 99.2186 % ||T1||/||T2|| : 0.0887 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 | | -0.060353 | | 3 6 | 1 1 | 71 | | -0.060352 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.402226 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.552262 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.402227 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.552260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.017680 Printed all double excitations greater than 0.199217 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= 0.451800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098804 2.688584 2 0.479572 13.049807 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= 0.479572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098031 2.667567 2 0.477542 12.994571 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= 0.477542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098088 2.669112 2 0.477692 12.998649 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= 0.477692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098084 2.668998 2 0.477680 12.998345 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.922024234867251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 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 | | -0.008255 | | 3 6 | 1 1 | 71 | | 0.008255 | | 6 3 | 1 1 | 40 | | 0.005891 | | 7 2 | 1 1 | 25 | | -0.005891 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699553 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.003285 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0655 % Double Excitation Contribution : 99.9345 % ||T1||/||T2|| : 0.0256 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 | | 0.013651 | | 3 6 | 1 1 | 71 | | 0.013651 | | 6 3 | 1 1 | 40 | | 0.009191 | | 7 2 | 1 1 | 25 | | 0.009191 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688434 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005119 Printed all double excitations greater than 0.199934 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107882 2.935617 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107648 2.929243 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107653 2.929396 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.292051309688020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 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 | | -0.008659 | | 3 6 | 1 1 | 71 | | 0.008659 | | 6 3 | 1 1 | 40 | | 0.006111 | | 7 2 | 1 1 | 25 | | -0.006111 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.699447 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.699447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.003401 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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 7.89992919D-01 3.77944949D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.08979077 2 0.35941239 3 0.78999292 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.779449D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.794104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0897908029 2.4433320357 2 0.3594123889 9.7801086044 3 0.7671403682 20.8749513032 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.309913825575165 @@ 8 2 -199.040292239546829 @@ 8 3 -198.632564260211325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 0.0682 % / 99.8320 % ||T1||/||T2|| : 0.0316 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 | | -0.015613 | | 3 6 | 1 1 | 71 | | -0.015613 | | 6 3 | 1 1 | 40 | | 0.011278 | | 7 2 | 1 1 | 25 | | 0.011278 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699194 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.006317 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1322 % Double Excitation Contribution (+/-): 0.0882 % / 99.7796 % ||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 7 | 1 1 | 86 | | -0.017610 | | 3 6 | 1 1 | 71 | | 0.017610 | | 6 3 | 1 1 | 40 | | -0.012940 | | 7 2 | 1 1 | 25 | | 0.012940 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690787 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.007272 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8492 % Double Excitation Contribution (+/-): 1.3041 % / 95.8467 % ||T1||/||T2|| : 0.1713 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 | | -0.113799 | | 3 6 | 1 1 | 71 | | -0.113799 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.395433 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.540804 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.395433 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.540804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.033759 Printed all double excitations greater than 0.197130 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= 0.767140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090660 2.466974 2 0.362127 9.853967 3 0.768252 20.905193 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= 0.768252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090624 2.466010 2 0.362015 9.850939 3 0.768208 20.903993 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.631496990640670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1005 % Double Excitation Contribution (+/-): 0.0681 % / 99.8314 % ||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 7 | 1 1 | 86 | | -0.015700 | | 3 6 | 1 1 | 71 | | -0.015700 | | 6 3 | 1 1 | 40 | | 0.011319 | | 7 2 | 1 1 | 25 | | 0.011319 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699183 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.006341 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 0.0882 % / 99.7760 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.017933 | | 3 6 | 1 1 | 71 | | 0.017933 | | 6 3 | 1 1 | 40 | | -0.013133 | | 7 2 | 1 1 | 25 | | 0.013133 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690564 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.007370 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1103 % Double Excitation Contribution (+/-): 1.2928 % / 95.5968 % ||T1||/||T2|| : 0.1792 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 | | -0.118960 | | 3 6 | 1 1 | 71 | | -0.118960 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.395730 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.539356 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.395730 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.539356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.035272 Printed all double excitations greater than 0.196865 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= 0.362015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102457 2.787988 2 0.396137 10.779434 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= 0.396137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101545 2.763175 2 0.393676 10.712479 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= 0.393676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101611 2.764972 2 0.393856 10.717358 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= 0.393856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101606 2.764841 2 0.393843 10.717000 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -199.005862127023789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1096 % Double Excitation Contribution (+/-): 0.0664 % / 99.8240 % ||T1||/||T2|| : 0.0331 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 | | -0.016692 | | 3 6 | 1 1 | 71 | | -0.016692 | | 6 3 | 1 1 | 40 | | 0.011837 | | 7 2 | 1 1 | 25 | | 0.011837 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.699027 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.699027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.006620 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1834 % Double Excitation Contribution (+/-): 0.0888 % / 99.7278 % ||T1||/||T2|| : 0.0429 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 | | -0.021821 | | 3 6 | 1 1 | 71 | | 0.021821 | | 6 3 | 1 1 | 40 | | -0.015415 | | 7 2 | 1 1 | 25 | | 0.015415 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687914 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.008564 Printed all double excitations greater than 0.199817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109007 2.966232 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108831 2.961432 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108835 2.961547 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 -199.290869791321541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1152 % Double Excitation Contribution (+/-): 0.0656 % / 99.8192 % ||T1||/||T2|| : 0.0340 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 | | -0.017279 | | 3 6 | 1 1 | 71 | | -0.017279 | | 6 3 | 1 1 | 40 | | 0.012151 | | 7 2 | 1 1 | 25 | | 0.012151 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698936 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006789 Printed all double excitations greater than 0.199885 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6622461580 Total MP2 energy: -199.3615699565 Total CC2 energy: -199.3819260685 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7906147 | 21.51372 | 173519.871 | 88.64 | | ^1Ag | 2 | 0.7975621 | 21.70277 | 175044.655 | 80.42 | | ^1Ag | 3 | 0.8229891 | 22.39467 | 180625.219 | 75.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7616029 | 20.72427 | 167152.507 | 96.21 | | ^3Ag | 2 | 0.7807925 | 21.24644 | 171364.145 | 95.23 | | ^3Ag | 3 | 0.8094010 | 22.02492 | 177642.974 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0636487 | 1.73197 | 13969.269 | 90.92 | | ^1B3u | 2 | 0.6904575 | 18.78830 | 151537.901 | 86.16 | | ^1B3u | 3 | 0.7418388 | 20.18646 | 162814.803 | 92.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0335083 | 0.91181 | 7354.221 | 97.78 | | ^3B3u | 2 | 0.6801538 | 18.50793 | 149276.503 | 94.64 | | ^3B3u | 3 | 0.7227320 | 19.66654 | 158621.334 | 96.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0636487 | 1.73197 | 13969.269 | 90.92 | | ^1B2u | 2 | 0.6904575 | 18.78830 | 151537.901 | 86.16 | | ^1B2u | 3 | 0.7418388 | 20.18646 | 162814.803 | 92.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0335083 | 0.91181 | 7354.221 | 97.78 | | ^3B2u | 2 | 0.6801538 | 18.50793 | 149276.503 | 94.64 | | ^3B2u | 3 | 0.7227320 | 19.66654 | 158621.334 | 96.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7906156 | 21.51374 | 173520.056 | 88.11 | | ^1B1g | 2 | 0.7913592 | 21.53398 | 173683.265 | 88.35 | | ^1B1g | 3 | 0.8864379 | 24.12120 | 194550.631 | 91.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7807926 | 21.24645 | 171364.167 | 95.23 | | ^3B1g | 2 | 0.7912284 | 21.53042 | 173654.566 | 94.60 | | ^3B1g | 3 | 0.8727857 | 23.74971 | 191554.318 | 96.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4378726 | 11.91512 | 96101.937 | 96.18 | | ^1B1u | 2 | 0.7594703 | 20.66624 | 166684.452 | 89.75 | | ^1B1u | 3 | 0.7970614 | 21.68914 | 174934.746 | 87.50 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0535465 | 1.45708 | 11752.107 | 99.51 | | ^3B1u | 2 | 0.7326806 | 19.93725 | 160804.806 | 96.40 | | ^3B1u | 3 | 0.7496983 | 20.40033 | 164539.767 | 95.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1014196 | 2.75977 | 22259.025 | 89.53 | | ^1B2g | 2 | 0.6601320 | 17.96311 | 144882.236 | 89.00 | | ^1B2g | 3 | 0.7667352 | 20.86393 | 168278.926 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0792347 | 2.15609 | 17390.009 | 97.57 | | ^3B2g | 2 | 0.6499522 | 17.68610 | 142648.028 | 95.54 | | ^3B2g | 3 | 0.7558481 | 20.56767 | 165889.475 | 95.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1014196 | 2.75977 | 22259.025 | 89.53 | | ^1B3g | 2 | 0.6601320 | 17.96311 | 144882.236 | 89.00 | | ^1B3g | 3 | 0.7667352 | 20.86393 | 168278.926 | 89.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0792347 | 2.15609 | 17390.009 | 97.57 | | ^3B3g | 2 | 0.6499522 | 17.68610 | 142648.028 | 95.54 | | ^3B3g | 3 | 0.7558481 | 20.56767 | 165889.475 | 95.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7594705 | 20.66624 | 166684.516 | 89.75 | | ^1Au | 2 | 0.7605932 | 20.69679 | 166930.920 | 89.88 | | ^1Au | 3 | 0.9163043 | 24.93391 | 201105.536 | 90.21 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7496993 | 20.40036 | 164539.983 | 95.81 | | ^3Au | 2 | 0.7607497 | 20.70105 | 166965.261 | 95.40 | | ^3Au | 3 | 0.9048905 | 24.62332 | 198600.497 | 95.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5913113553 2 ^1Ag -198.5843639295 3 ^1Ag -198.5589370082 1 ^3Ag -198.6203232024 2 ^3Ag -198.6011335654 3 ^3Ag -198.5725251179 1 ^1B3u -199.3182773968 2 ^1B3u -198.6914685836 3 ^1B3u -198.6400872345 1 ^3B3u -199.3484177711 2 ^3B3u -198.7017722670 3 ^3B3u -198.6591940875 1 ^1B2u -199.3182773968 2 ^1B2u -198.6914685836 3 ^1B2u -198.6400872345 1 ^3B2u -199.3484177711 2 ^3B2u -198.7017722670 3 ^3B2u -198.6591940875 1 ^1B1g -198.5913105133 2 ^1B1g -198.5905668799 3 ^1B1g -198.4954881612 1 ^3B1g -198.6011334662 2 ^3B1g -198.5906976407 3 ^3B1g -198.5091403679 1 ^1B1u -198.9440534232 2 ^1B1u -198.6224558155 3 ^1B1u -198.5848647097 1 ^3B1u -199.3283795291 2 ^3B1u -198.6492454542 3 ^3B1u -198.6322277202 1 ^1B2g -199.2805064858 2 ^1B2g -198.7217940224 3 ^1B2g -198.6151908582 1 ^3B2g -199.3026913575 2 ^3B2g -198.7319738250 3 ^3B2g -198.6260779994 1 ^1B3g -199.2805064858 2 ^1B3g -198.7217940224 3 ^1B3g -198.6151908582 1 ^3B3g -199.3026913575 2 ^3B3g -198.7319738250 3 ^3B3g -198.6260779994 1 ^1Au -198.6224555252 2 ^1Au -198.6213328248 3 ^1Au -198.4656218164 1 ^3Au -198.6322267386 2 ^3Au -198.6211763554 3 ^3Au -198.4770356148 Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3819260685 Total CCSD energy: -199.3598589599 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2366208 | 6.43878 | 51932.269 | 0.09 | | ^1Ag | 2 | 0.2382460 | 6.48300 | 52288.962 | 0.11 | | ^1Ag | 3 | 0.5776670 | 15.71912 | 126783.258 | 12.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7857259 | 21.38069 | 172446.890 | 97.42 | | ^3Ag | 2 | 0.7986058 | 21.73117 | 175273.702 | 97.47 | | ^3Ag | 3 | 0.8241937 | 22.42745 | 180889.612 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0497871 | 1.35478 | 10927.000 | 83.66 | | ^1B3u | 2 | 0.5864684 | 15.95862 | 128714.943 | 15.98 | | ^1B3u | 3 | 0.7546894 | 20.53614 | 165635.182 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0257120 | 0.69966 | 5643.130 | 96.55 | | ^3B3u | 2 | 0.5129280 | 13.95748 | 112574.680 | 32.31 | | ^3B3u | 3 | 0.7221994 | 19.65205 | 158504.448 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0497871 | 1.35478 | 10927.000 | 83.66 | | ^1B2u | 2 | 0.5864684 | 15.95862 | 128714.943 | 15.98 | | ^1B2u | 3 | 0.7546894 | 20.53614 | 165635.182 | 92.69 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0257120 | 0.69966 | 5643.130 | 96.55 | | ^3B2u | 2 | 0.5129280 | 13.95748 | 112574.680 | 32.31 | | ^3B2u | 3 | 0.7221994 | 19.65205 | 158504.448 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2366199 | 6.43876 | 51932.076 | 0.05 | | ^1B1g | 2 | 0.7246466 | 19.71864 | 159041.536 | 0.72 | | ^1B1g | 3 | 0.8461585 | 23.02514 | 185710.329 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2345741 | 6.38309 | 51483.065 | 0.18 | | ^3B1g | 2 | 0.6417337 | 17.46246 | 140844.267 | 1.31 | | ^3B1g | 3 | 0.8241941 | 22.42746 | 180889.685 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4355856 | 11.85289 | 95599.983 | 92.27 | | ^1B1u | 2 | 0.7195703 | 19.58050 | 157927.426 | 1.03 | | ^1B1u | 3 | 0.7606687 | 20.69885 | 166947.479 | 7.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0281067 | 0.76482 | 6168.702 | 99.53 | | ^3B1u | 2 | 0.2411555 | 6.56217 | 52927.509 | 0.21 | | ^3B1u | 3 | 0.2419473 | 6.58372 | 53101.285 | 0.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0768190 | 2.09035 | 16859.815 | 78.76 | | ^1B2g | 2 | 0.5580507 | 15.18533 | 122477.974 | 21.14 | | ^1B2g | 3 | 0.7178436 | 19.53352 | 157548.464 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0652282 | 1.77495 | 14315.928 | 95.36 | | ^3B2g | 2 | 0.4780503 | 13.00841 | 104919.917 | 41.47 | | ^3B2g | 3 | 0.6975698 | 18.98184 | 153098.872 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0768190 | 2.09035 | 16859.815 | 78.76 | | ^1B3g | 2 | 0.5580507 | 15.18533 | 122477.974 | 21.14 | | ^1B3g | 3 | 0.7178436 | 19.53352 | 157548.464 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0652282 | 1.77495 | 14315.928 | 95.36 | | ^3B3g | 2 | 0.4780503 | 13.00841 | 104919.917 | 41.47 | | ^3B3g | 3 | 0.6975698 | 18.98184 | 153098.872 | 97.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2398972 | 6.52793 | 52651.339 | 0.05 | | ^1Au | 2 | 0.7195703 | 19.58050 | 157927.419 | 1.03 | | ^1Au | 3 | 0.8117434 | 22.08866 | 178157.075 | 92.74 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2411556 | 6.56218 | 52927.526 | 0.21 | | ^3Au | 2 | 0.6354124 | 17.29045 | 139456.906 | 1.43 | | ^3Au | 3 | 0.7941036 | 21.60866 | 174285.592 | 97.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1232381317 2 ^1Ag -199.1216129170 3 ^1Ag -198.7821919277 1 ^3Ag -198.5741331064 2 ^3Ag -198.5612532036 3 ^3Ag -198.5356652349 1 ^1B3u -199.3100718863 2 ^1B3u -198.7733905218 3 ^1B3u -198.6051695330 1 ^3B3u -199.3341469661 2 ^3B3u -198.8469309709 3 ^3B3u -198.6376595489 1 ^1B2u -199.3100718863 2 ^1B2u -198.7733905218 3 ^1B2u -198.6051695330 1 ^3B2u -199.3341469661 2 ^3B2u -198.8469309709 3 ^3B2u -198.6376595489 1 ^1B1g -199.1232390104 2 ^1B1g -198.6352123940 3 ^1B1g -198.5137004343 1 ^3B1g -199.1252848538 2 ^3B1g -198.7181252545 3 ^3B1g -198.5356649030 1 ^1B1u -198.9242733832 2 ^1B1u -198.6402886542 3 ^1B1u -198.5991902677 1 ^3B1u -199.3317522859 2 ^3B1u -199.1187034836 3 ^3B1u -199.1179117026 1 ^1B2g -199.2830399900 2 ^1B2g -198.8018082429 3 ^1B2g -198.6420153338 1 ^3B2g -199.2946307914 2 ^3B2g -198.8818086400 3 ^3B2g -198.6622891660 1 ^1B3g -199.2830399900 2 ^1B3g -198.8018082429 3 ^1B3g -198.6420153338 1 ^3B3g -199.2946307914 2 ^3B3g -198.8818086400 3 ^3B3g -198.6622891660 1 ^1Au -199.1199618047 2 ^1Au -198.6402886889 3 ^1Au -198.5481155924 1 ^3Au -199.1187034067 2 ^3Au -198.7244465378 3 ^3Au -198.5657553660 Total SCF energy: -198.6622461580 Total RSTAR energy: -199.3598589599 Total CC3 energy: -199.3997046285 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1033073 | 2.81114 | 22673.338 | 0.05 | | ^1Ag | 2 | 0.1058126 | 2.87931 | 23223.179 | 0.06 | | ^1Ag | 3 | 0.4606938 | 12.53612 | 101110.606 | 6.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7754390 | 21.10077 | 170189.190 | 55.58 | | ^3Ag | 2 | 0.7840715 | 21.33567 | 172083.812 | 88.53 | | ^3Ag | 3 | 0.7957937 | 21.65465 | 174656.530 | 93.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0415969 | 1.13191 | 9129.461 | 74.48 | | ^1B3u | 2 | 0.4629454 | 12.59739 | 101604.772 | 22.61 | | ^1B3u | 3 | 0.7478025 | 20.34874 | 164123.687 | 82.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0253870 | 0.69082 | 5571.811 | 94.18 | | ^3B3u | 2 | 0.3827714 | 10.41574 | 84008.605 | 42.54 | | ^3B3u | 3 | 0.7129967 | 19.40163 | 156484.692 | 94.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0415969 | 1.13191 | 9129.461 | 74.48 | | ^1B2u | 2 | 0.4629454 | 12.59739 | 101604.772 | 22.61 | | ^1B2u | 3 | 0.7478025 | 20.34874 | 164123.687 | 82.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0253870 | 0.69082 | 5571.811 | 94.18 | | ^3B2u | 2 | 0.3827714 | 10.41574 | 84008.605 | 42.54 | | ^3B2u | 3 | 0.7129967 | 19.40163 | 156484.692 | 94.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1033059 | 2.81110 | 22673.020 | 0.03 | | ^1B1g | 2 | 0.4838706 | 13.16679 | 106197.320 | 0.06 | | ^1B1g | 3 | 0.7914394 | 21.53616 | 173700.860 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1000309 | 2.72198 | 21954.240 | 0.10 | | ^3B1g | 2 | 0.4023149 | 10.94755 | 88297.918 | 0.19 | | ^3B1g | 3 | 0.7731015 | 21.03716 | 169676.156 | 0.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4085949 | 11.11843 | 89676.224 | 85.26 | | ^1B1u | 2 | 0.4776838 | 12.99844 | 104839.483 | 0.07 | | ^1B1u | 3 | 0.5560139 | 15.12991 | 122030.950 | 11.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0521025 | 1.41778 | 11435.177 | 99.46 | | ^3B1u | 2 | 0.1088352 | 2.96156 | 23886.572 | 0.12 | | ^3B1u | 3 | 0.1097785 | 2.98723 | 24093.603 | 0.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0581622 | 1.58267 | 12765.120 | 65.66 | | ^1B2g | 2 | 0.4429480 | 12.05323 | 97215.848 | 31.28 | | ^1B2g | 3 | 0.7141263 | 19.43236 | 156732.600 | 87.76 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0555082 | 1.51046 | 12182.650 | 90.88 | | ^3B2g | 2 | 0.3550491 | 9.66138 | 77924.265 | 56.85 | | ^3B2g | 3 | 0.6929972 | 18.85741 | 152095.312 | 95.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0581622 | 1.58267 | 12765.120 | 65.66 | | ^1B3g | 2 | 0.4429480 | 12.05323 | 97215.848 | 31.28 | | ^1B3g | 3 | 0.7141263 | 19.43236 | 156732.600 | 87.76 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0555082 | 1.51046 | 12182.650 | 90.88 | | ^3B3g | 2 | 0.3550491 | 9.66138 | 77924.265 | 56.85 | | ^3B3g | 3 | 0.6929972 | 18.85741 | 152095.312 | 95.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1076533 | 2.92940 | 23627.172 | 0.03 | | ^1Au | 2 | 0.4776804 | 12.99834 | 104838.727 | 0.07 | | ^1Au | 3 | 0.7862169 | 21.39405 | 172554.659 | 0.78 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1088348 | 2.96155 | 23886.486 | 0.12 | | ^3Au | 2 | 0.3938425 | 10.71700 | 86438.437 | 0.18 | | ^3Au | 3 | 0.7682076 | 20.90399 | 168602.087 | 3.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2963973001 2 ^1Ag -199.2938920371 3 ^1Ag -198.9390108050 1 ^3Ag -198.6242656156 2 ^3Ag -198.6156330800 3 ^3Ag -198.6039109155 1 ^1B3u -199.3581077441 2 ^1B3u -198.9367592180 3 ^1B3u -198.6519020795 1 ^3B3u -199.3743175915 2 ^3B3u -199.0169332577 3 ^3B3u -198.6867079020 1 ^1B2u -199.3581077441 2 ^1B2u -198.9367592180 3 ^1B2u -198.6519020795 1 ^3B2u -199.3743175915 2 ^3B2u -199.0169332577 3 ^3B2u -198.6867079020 1 ^1B1g -199.2963987465 2 ^1B1g -198.9158340289 3 ^1B1g -198.6082652711 1 ^3B1g -199.2996737516 2 ^3B1g -198.9973897086 3 ^3B1g -198.6266031701 1 ^1B1u -198.9911096858 2 ^1B1u -198.9220207936 3 ^1B1u -198.8436907044 1 ^3B1u -199.3476021267 2 ^3B1u -199.2908693970 3 ^3B1u -199.2899260953 1 ^1B2g -199.3415424626 2 ^1B2g -198.9567566308 3 ^1B2g -198.6855783525 1 ^3B2g -199.3441963924 2 ^3B2g -199.0446555513 3 ^3B2g -198.7067073912 1 ^1B3g -199.3415424626 2 ^1B3g -198.9567566308 3 ^1B3g -198.6855783525 1 ^3B3g -199.3441963924 2 ^3B3g -199.0446555513 3 ^3B3g -198.7067073912 1 ^1Au -199.2920513097 2 ^1Au -198.9220242349 3 ^1Au -198.6134877431 1 ^3Au -199.2908697913 2 ^3Au -199.0058621270 3 ^3Au -198.6314969906 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 222791.924 55777.263 Date and time (Linux) : Fri Jan 24 09:14:58 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 61 hours 53 minutes 15 seconds Total wall time used in DALTON: 15 hours 29 minutes 38 seconds Date and time (Linux) : Fri Jan 24 09:14:58 2020 Host name : nazare089.cluster