************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:03:34 2020 Host name : nazare076.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.65000000 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 1.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 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 28.967916 0.000000 1.000000 0.000000 IC 28.967916 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 17446.16 MHz ( 0.581941 cm-1) @ Nuclear repulsion energy : 24.545454545455 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 2.43 seconds Total CPU time used in HERMIT: 2.62 seconds Total wall time used in HERMIT: 0.67 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 -26.383973 -1.666115 -0.796557 Huckel EHT eigenvalues for symmetry : 2 -0.768033 Huckel EHT eigenvalues for symmetry : 3 -0.768033 Huckel EHT eigenvalues for symmetry : 5 -26.382709 -1.513979 -0.627066 Huckel EHT eigenvalues for symmetry : 6 -0.691967 Huckel EHT eigenvalues for symmetry : 7 -0.691967 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.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 0.22 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -198.627672942 1.64D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002275 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.686907381 2.72D-01 -5.92D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002279 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.689810618 5.21D-02 -2.90D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002547 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.690055763 1.66D-02 -2.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002296 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.690071438 3.38D-03 -1.57D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002380 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.690071989 8.57D-04 -5.52D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002345 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.690072028 1.04D-04 -3.93D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.690072029 9.17D-06 -5.04D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.690072029 1.07D-06 -7.33D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002352 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -198.690072029 3.04D-07 1.08D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.690072029008 3.04D-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 -26.44815026 -1.66340922 -0.64568583 0.44876528 0.67930473 1.50128017 1.59254574 1.99284696 2.14347107 4.08458071 4.33638733 5.06238514 5.17779062 5.20086277 5.87445741 10.94127866 11.82765540 11.83983830 11.91732813 14.15308725 14.87900724 14.91173681 15.04404425 2 B3u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222 4.48036837 5.12827593 5.21855974 11.79245942 11.87838808 14.29921468 14.82786502 14.94952904 15.14725960 31.14432611 33.80856918 3 B2u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222 4.48036837 5.12827593 5.21855974 11.79245942 11.87838808 14.29921468 14.82786502 14.94952904 15.14725960 31.14432611 33.80856918 4 B1g 1.50128017 4.33638733 5.20086277 11.83983830 11.91732813 14.87900724 15.04404425 31.21238734 5 B1u -26.44802263 -1.55930815 -0.08846513 0.51484688 0.86253909 1.64855152 2.01628077 2.28427828 2.95532380 4.59729291 5.05665621 5.11101060 5.30438888 5.50322943 6.81938178 11.29591745 11.86905523 11.91747882 12.10910621 14.40510641 14.86355174 14.90366179 6 B2g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266 4.80338408 5.22276205 5.72144705 11.88170770 11.93062044 14.30978490 14.87697804 15.16178128 15.54989886 31.49211775 34.04575722 7 B3g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266 4.80338408 5.22276205 5.72144705 11.88170770 11.93062044 14.30978490 14.87697804 15.16178128 15.54989886 31.49211775 34.04575722 8 Au 1.64855152 4.59729291 5.30438888 11.86905523 11.91747882 14.90366179 15.19418527 31.31794976 E(LUMO) : -0.08846513 au (symmetry 5) - E(HOMO) : -0.64568583 au (symmetry 1) ------------------------------------------ gap : 0.55722070 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.628 0.319 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.690072029008 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -223.235526574463 @ Final gradient norm: 0.000000303610 Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0045 0.0011 0.0876 -0.0210 -0.0000 0.0648 2 F :s 0.0038 0.6743 0.1000 0.0490 -0.0242 -0.0000 0.5012 3 F :s -0.0002 0.0059 0.0004 -0.8703 0.2304 -0.0000 -0.5530 4 F :s -0.0013 -0.0009 0.0045 0.0554 -0.0466 0.0000 0.6514 5 F :s -0.0017 -0.0152 0.0332 3.1386 -0.5010 0.0000 0.7752 6 F :pz -0.0031 -0.0316 0.6234 -0.0495 -0.2964 0.0000 -0.3360 7 F :pz 0.0016 0.0032 -0.0129 0.1042 0.6099 0.0000 -0.0399 8 F :pz 0.0020 -0.0113 0.0366 -0.4727 -2.9126 -0.0000 0.1368 9 F :pz 0.0007 0.0038 0.0212 0.2923 1.2705 -0.0000 0.2307 10 F :dxx -0.0006 0.0016 0.0006 -0.0321 0.0074 -0.0033 -0.0167 11 F :dyy -0.0006 0.0016 0.0006 -0.0321 0.0074 0.0033 -0.0167 12 F :dzz -0.0001 0.0009 -0.0008 -0.0322 0.0092 -0.0000 -0.0259 13 F :dxx 0.0014 -0.0018 0.0005 -0.0591 0.0128 -0.0292 -0.0248 14 F :dyy 0.0014 -0.0018 0.0005 -0.0591 0.0128 0.0292 -0.0248 15 F :dzz -0.0008 0.0013 -0.0023 -0.0616 0.0231 0.0000 -0.0661 16 F :dxx 0.0001 0.0019 0.0014 -0.5693 0.1284 -0.3658 -0.1538 17 F :dyy 0.0001 0.0019 0.0014 -0.5693 0.1284 0.3658 -0.1538 18 F :dzz 0.0001 0.0053 -0.0160 -0.5814 0.1883 -0.0000 -0.6266 19 F :fxxz -0.0001 -0.0002 0.0002 0.0020 0.0159 -0.0010 -0.0030 20 F :fyyz -0.0001 -0.0002 0.0002 0.0020 0.0159 0.0010 -0.0030 21 F :fzzz -0.0001 -0.0001 0.0008 0.0028 0.0124 -0.0000 0.0011 22 F :fxxz -0.0001 0.0015 -0.0038 0.0528 0.2895 0.0074 -0.0024 23 F :fyyz -0.0001 0.0015 -0.0038 0.0528 0.2895 -0.0074 -0.0024 24 F :fzzz -0.0001 0.0000 -0.0002 0.0490 0.3027 0.0000 -0.0216 25 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 0.0079 -0.0089 26 F :g500 -0.0003 0.0007 0.0001 -0.0213 0.0061 0.0000 -0.0177 27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0122 28 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 -0.0079 -0.0089 29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0122 30 F :g500 0.0000 0.0002 -0.0001 -0.0103 0.0017 -0.0000 -0.0027 Orbital 8 9 10 11 12 13 1 F :s -0.2270 0.0006 -0.1329 -0.0000 0.3880 0.0797 2 F :s -1.3073 -0.0138 -0.3992 -0.0000 0.8352 0.1977 3 F :s 2.2409 0.0546 1.4244 0.0000 -5.2976 -1.1967 4 F :s -2.3666 0.0128 -2.1277 -0.0000 8.5593 1.9030 5 F :s -3.5214 -0.0333 -0.9222 -0.0000 2.7706 0.6149 6 F :pz -0.0838 0.7274 0.0116 -0.0000 -0.2122 0.4240 7 F :pz -0.0565 1.6808 0.4649 0.0000 0.3941 -1.1901 8 F :pz 0.1537 -7.3054 -3.1322 0.0000 -2.0903 6.3770 9 F :pz 0.0982 0.8979 0.3688 0.0000 0.2250 -0.7072 10 F :dxx 0.0755 0.0009 0.0540 -0.0042 -0.1600 -0.0110 11 F :dyy 0.0755 0.0009 0.0540 0.0042 -0.1600 -0.0110 12 F :dzz 0.0733 -0.0001 0.0483 0.0000 -0.1724 -0.0824 13 F :dxx 0.1691 0.0086 0.1003 -0.0047 -0.3892 -0.0793 14 F :dyy 0.1691 0.0086 0.1003 0.0047 -0.3892 -0.0793 15 F :dzz 0.1432 -0.0038 0.0937 0.0000 -0.4081 -0.1157 16 F :dxx 1.3342 0.1275 0.4119 -0.0015 -1.4060 -0.4258 17 F :dyy 1.3342 0.1275 0.4119 0.0015 -1.4060 -0.4258 18 F :dzz 1.0511 -0.1499 0.4586 0.0000 -1.3380 -0.1247 19 F :fxxz 0.0002 0.0340 0.0598 0.0349 0.0235 -0.0592 20 F :fyyz 0.0002 0.0340 0.0598 -0.0349 0.0235 -0.0592 21 F :fzzz -0.0012 0.0310 0.0169 -0.0000 0.0209 -0.0628 22 F :fxxz -0.0248 0.7721 0.1598 -0.3644 0.2879 -0.9816 23 F :fyyz -0.0248 0.7721 0.1598 0.3644 0.2879 -0.9816 24 F :fzzz -0.0171 0.7943 0.5957 -0.0000 0.3296 -0.8944 25 F :g500 0.0246 -0.0011 0.0216 -0.0031 -0.0565 0.0018 26 F :g500 0.0492 -0.0023 0.0431 0.0000 -0.1129 0.0036 27 F :g500 0.0554 0.0055 0.0396 -0.0013 -0.1220 -0.0458 28 F :g500 0.0246 -0.0011 0.0216 0.0031 -0.0565 0.0018 29 F :g500 0.0554 0.0055 0.0396 0.0013 -0.1220 -0.0458 30 F :g500 0.0288 0.0027 0.0091 0.0000 -0.0628 -0.0408 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673 2 F :px -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407 3 F :px -0.0028 -2.3208 -0.7998 7.0209 -0.5638 0.0000 6.7408 4 F :px -0.0111 1.1129 0.1647 -0.6956 0.0628 -0.0000 -0.6657 5 F :dxz -0.0006 -0.0003 0.0062 0.0008 0.0146 -0.0000 -0.0487 6 F :dxz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052 7 F :dxz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608 8 F :fxxx 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713 9 F :fxyy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713 10 F :fxzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 -0.0000 -0.0677 11 F :fxxx -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018 12 F :fxyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018 13 F :fxzz 0.0024 0.2404 0.0731 -0.7463 0.5025 -0.0000 -1.0221 14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316 15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316 16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312 Orbital 8 9 10 11 1 F :px -0.2087 -0.0006 0.0000 5.3371 2 F :px 0.3930 0.0438 -0.0000 -2.5358 3 F :px -2.0876 -0.2279 -0.0000 -5.8889 4 F :px 0.2419 0.0305 -0.0000 -1.0786 5 F :dxz -0.1405 0.0132 0.0000 0.0054 6 F :dxz -0.0440 -0.1103 -0.0000 -0.1800 7 F :dxz 0.4230 0.0191 -0.0000 -0.0096 8 F :fxxx 0.0231 0.0058 0.0003 0.0501 9 F :fxyy 0.0231 0.0058 -0.0009 0.0501 10 F :fxzz 0.0173 -0.0098 0.0000 0.0297 11 F :fxxx 0.3023 0.0301 -0.0005 0.5708 12 F :fxyy 0.3023 0.0301 0.0015 0.5708 13 F :fxzz 0.3726 0.0201 0.0000 0.5856 14 F :g500 -0.0895 0.1753 -0.1443 0.0233 15 F :g500 -0.0895 0.1753 0.4330 0.0233 16 F :g500 -0.0910 -0.2060 0.0000 0.0216 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673 2 F :py -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407 3 F :py -0.0028 -2.3208 -0.7998 7.0209 -0.5638 -0.0000 6.7408 4 F :py -0.0111 1.1129 0.1647 -0.6956 0.0628 0.0000 -0.6657 5 F :dyz -0.0006 -0.0003 0.0062 0.0008 0.0146 0.0000 -0.0487 6 F :dyz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052 7 F :dyz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608 8 F :fxxy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713 9 F :fyyy 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713 10 F :fyzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 0.0000 -0.0677 11 F :fxxy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018 12 F :fyyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018 13 F :fyzz 0.0024 0.2404 0.0731 -0.7463 0.5025 0.0000 -1.0221 14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316 15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316 16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312 Orbital 8 9 10 11 1 F :py -0.2087 -0.0006 0.0000 5.3371 2 F :py 0.3930 0.0438 -0.0000 -2.5358 3 F :py -2.0876 -0.2279 -0.0000 -5.8889 4 F :py 0.2419 0.0305 -0.0000 -1.0786 5 F :dyz -0.1405 0.0132 0.0000 0.0054 6 F :dyz -0.0440 -0.1103 -0.0000 -0.1800 7 F :dyz 0.4230 0.0191 -0.0000 -0.0096 8 F :fxxy 0.0231 0.0058 -0.0009 0.0501 9 F :fyyy 0.0231 0.0058 0.0003 0.0501 10 F :fyzz 0.0173 -0.0098 0.0000 0.0297 11 F :fxxy 0.3023 0.0301 0.0015 0.5708 12 F :fyyy 0.3023 0.0301 -0.0005 0.5708 13 F :fyzz 0.3726 0.0201 0.0000 0.5856 14 F :g500 -0.0895 0.1753 0.4330 0.0233 15 F :g500 -0.0895 0.1753 -0.1443 0.0233 16 F :g500 -0.0910 -0.2060 0.0000 0.0216 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0083 -0.1488 0.0022 -0.0000 -0.1806 0.0283 2 F :dxy 0.0585 -0.0095 -0.0398 0.0084 0.0000 3.9940 -0.4532 3 F :dxy 0.7315 -0.0030 0.4836 -0.0081 0.0000 0.1092 -0.0251 4 F :fxyz 0.0021 0.0697 -0.0028 0.0052 0.0000 0.0831 0.8088 5 F :fxyz -0.0147 -0.7289 0.0621 0.0063 -0.0000 -0.0299 -0.3406 6 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 -0.2041 -0.5051 0.0587 7 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 0.2041 -0.5051 0.0587 8 F :g500 -0.0144 -0.0025 -0.0974 0.4619 -0.0000 -0.5091 0.0537 Orbital 8 1 F :dxy -3.7866 2 F :dxy 15.3345 3 F :dxy -0.4381 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6344 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0017 0.0532 0.0777 -0.0000 0.1484 2 F :s 0.0038 0.7046 -0.1213 0.0259 0.1142 -0.0000 0.8877 3 F :s -0.0001 0.0106 -0.0188 -0.5264 -0.9206 -0.0000 -1.4506 4 F :s -0.0014 -0.0036 0.0133 0.1169 -0.6948 0.0000 1.8084 5 F :s -0.0016 -0.0068 -0.0607 1.5615 5.8540 0.0000 1.6312 6 F :pz -0.0030 0.0499 0.7003 -0.3128 0.1636 0.0000 0.4745 7 F :pz 0.0016 -0.0007 0.0266 0.4016 -0.4679 0.0000 1.0721 8 F :pz 0.0017 -0.0044 -0.1284 -1.8706 1.9991 -0.0000 -4.6241 9 F :pz 0.0006 -0.0049 0.2062 1.1676 -2.1993 0.0000 0.8041 10 F :dxx -0.0006 0.0021 -0.0013 -0.0199 -0.0278 -0.0033 -0.0483 11 F :dyy -0.0006 0.0021 -0.0013 -0.0199 -0.0278 0.0033 -0.0483 12 F :dzz -0.0001 0.0007 -0.0003 -0.0190 -0.0319 -0.0000 -0.0478 13 F :dxx 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 -0.0339 -0.0918 14 F :dyy 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 0.0339 -0.0918 15 F :dzz -0.0008 0.0008 -0.0015 -0.0394 -0.0667 -0.0000 -0.1304 16 F :dxx 0.0001 0.0042 -0.0089 -0.3174 -0.7717 -0.3786 -0.6600 17 F :dyy 0.0001 0.0042 -0.0089 -0.3174 -0.7717 0.3786 -0.6600 18 F :dzz 0.0002 0.0009 -0.0018 -0.3542 -0.7466 -0.0000 -0.9749 19 F :fxxz -0.0001 -0.0000 0.0009 0.0091 -0.0064 0.0011 0.0202 20 F :fyyz -0.0001 -0.0000 0.0009 0.0091 -0.0064 -0.0011 0.0202 21 F :fzzz -0.0001 0.0001 0.0015 0.0089 -0.0071 -0.0000 0.0219 22 F :fxxz -0.0001 0.0002 0.0151 0.1937 -0.2040 -0.0063 0.5046 23 F :fyyz -0.0001 0.0002 0.0151 0.1937 -0.2040 0.0063 0.5046 24 F :fzzz -0.0001 0.0006 0.0154 0.1922 -0.1995 0.0000 0.4942 25 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 0.0078 -0.0194 26 F :g500 -0.0003 0.0009 -0.0007 -0.0138 -0.0188 0.0000 -0.0389 27 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 0.0077 -0.0316 28 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 -0.0078 -0.0194 29 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 -0.0077 -0.0316 30 F :g500 0.0000 0.0001 0.0001 -0.0054 -0.0117 -0.0000 -0.0117 Orbital 8 9 10 11 12 1 F :s 0.1747 -0.0646 0.0000 0.1765 0.2458 2 F :s 0.9917 -0.4172 -0.0000 0.2371 0.5835 3 F :s -1.9576 0.8816 -0.0000 -2.9106 -3.2138 4 F :s 0.8453 -1.3951 0.0000 4.9218 4.9910 5 F :s 6.6507 -0.5799 -0.0000 1.1953 2.1272 6 F :pz -0.1493 0.3508 0.0000 0.3148 -0.5919 7 F :pz -0.7152 1.8979 0.0000 -0.3567 1.1441 8 F :pz 2.8674 -7.3366 -0.0000 1.1087 -5.7429 9 F :pz -1.7804 0.2378 0.0000 0.0239 0.4577 10 F :dxx -0.0588 0.0235 -0.0081 -0.1123 -0.0962 11 F :dyy -0.0588 0.0235 0.0081 -0.1123 -0.0962 12 F :dzz -0.0573 0.0159 -0.0000 -0.0157 -0.1143 13 F :dxx -0.1708 0.0371 -0.0052 -0.2069 -0.2438 14 F :dyy -0.1708 0.0371 0.0052 -0.2069 -0.2438 15 F :dzz -0.0892 0.1305 -0.0000 -0.2602 -0.2258 16 F :dxx -1.5545 0.2084 0.0150 -0.6067 -0.9263 17 F :dyy -1.5545 0.2084 -0.0150 -0.6067 -0.9263 18 F :dzz -0.9480 1.0744 -0.0000 -0.9653 -0.8065 19 F :fxxz -0.0069 0.0232 -0.0314 -0.0103 0.0569 20 F :fyyz -0.0069 0.0232 0.0314 -0.0103 0.0569 21 F :fzzz -0.0105 0.0219 0.0000 0.0013 0.0540 22 F :fxxz -0.3098 0.7607 0.3692 -0.0438 0.8186 23 F :fyyz -0.3098 0.7607 -0.3692 -0.0438 0.8186 24 F :fzzz -0.2881 0.8146 0.0000 -0.2628 0.8835 25 F :g500 -0.0172 0.0149 -0.0058 -0.0501 -0.0328 26 F :g500 -0.0344 0.0298 -0.0000 -0.1003 -0.0655 27 F :g500 -0.0443 0.0060 -0.0048 -0.0332 -0.0799 28 F :g500 -0.0172 0.0149 0.0058 -0.0501 -0.0328 29 F :g500 -0.0443 0.0060 0.0048 -0.0332 -0.0799 30 F :g500 -0.0290 -0.0038 -0.0000 0.0100 -0.0427 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845 2 F :px -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528 3 F :px -0.0075 -2.6266 1.5140 7.4118 -0.0000 -1.8633 7.3941 4 F :px -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823 5 F :dxz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436 6 F :dxz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107 7 F :dxz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169 8 F :fxxx 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676 9 F :fxyy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676 10 F :fxzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775 11 F :fxxx 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045 12 F :fxyy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045 13 F :fxzz 0.0012 0.2736 -0.1313 -0.8144 0.0000 0.6826 -0.9595 14 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270 15 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270 16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261 Orbital 8 9 10 11 1 F :px 0.0641 -0.0000 -0.0663 5.2989 2 F :px -0.2766 0.0000 0.1123 -2.4498 3 F :px 1.3203 0.0000 -0.2761 -6.0433 4 F :px 0.0384 0.0000 0.0417 -1.0133 5 F :dxz 0.1481 0.0000 0.0008 -0.0091 6 F :dxz 0.0007 -0.0000 -0.1507 0.1492 7 F :dxz -0.7140 -0.0000 0.0577 0.0112 8 F :fxxx -0.0079 0.0007 0.0083 0.0507 9 F :fxyy -0.0079 -0.0022 0.0083 0.0507 10 F :fxzz -0.0256 0.0000 -0.0287 0.0125 11 F :fxxx -0.2598 -0.0003 0.0405 0.5903 12 F :fxyy -0.2598 0.0009 0.0405 0.5903 13 F :fxzz 0.0937 -0.0000 0.0242 0.5966 14 F :g500 0.0886 -0.1443 -0.1495 -0.0208 15 F :g500 0.0886 0.4330 -0.1495 -0.0208 16 F :g500 0.1012 0.0000 0.2319 -0.0156 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845 2 F :py -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528 3 F :py -0.0075 -2.6266 1.5140 7.4118 0.0000 -1.8633 7.3941 4 F :py -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823 5 F :dyz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436 6 F :dyz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107 7 F :dyz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169 8 F :fxxy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676 9 F :fyyy 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676 10 F :fyzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775 11 F :fxxy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045 12 F :fyyy 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045 13 F :fyzz 0.0012 0.2736 -0.1313 -0.8144 -0.0000 0.6826 -0.9595 14 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270 15 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270 16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261 Orbital 8 9 10 11 1 F :py 0.0641 0.0000 -0.0663 5.2989 2 F :py -0.2766 -0.0000 0.1123 -2.4498 3 F :py 1.3203 -0.0000 -0.2761 -6.0433 4 F :py 0.0384 -0.0000 0.0417 -1.0133 5 F :dyz 0.1481 0.0000 0.0008 -0.0091 6 F :dyz 0.0007 -0.0000 -0.1507 0.1492 7 F :dyz -0.7140 -0.0000 0.0577 0.0112 8 F :fxxy -0.0079 -0.0022 0.0083 0.0507 9 F :fyyy -0.0079 0.0007 0.0083 0.0507 10 F :fyzz -0.0256 0.0000 -0.0287 0.0125 11 F :fxxy -0.2598 0.0009 0.0405 0.5903 12 F :fyyy -0.2598 -0.0003 0.0405 0.5903 13 F :fyzz 0.0937 0.0000 0.0242 0.5966 14 F :g500 0.0886 0.4330 -0.1495 -0.0208 15 F :g500 0.0886 -0.1443 -0.1495 -0.0208 16 F :g500 0.1012 0.0000 0.2319 -0.0156 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0162 -0.1542 -0.0055 -0.0000 -0.1873 0.0438 2 F :dxy 0.0678 -0.0104 -0.0270 -0.0128 0.0000 3.9869 -0.7494 3 F :dxy 0.7573 0.0300 0.5348 0.0113 0.0000 0.1227 -0.0380 4 F :fxyz -0.0021 -0.0627 0.0074 -0.0127 -0.0000 -0.1416 -0.8066 5 F :fxyz 0.0125 0.7383 -0.1056 -0.0020 0.0000 0.0569 0.3625 6 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 -0.2041 -0.5058 0.0971 7 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 0.2041 -0.5058 0.0971 8 F :g500 -0.0154 -0.0096 -0.1032 0.4635 -0.0000 -0.5024 0.0859 Orbital 8 1 F :dxy -3.7905 2 F :dxy 15.3406 3 F :dxy -0.4623 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6367 Total CPU time used in SIRIUS : 0.68 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Wed Jan 22 20:03:35 2020 Host name : nazare076.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 : -199.3758623260502247 Iter. 1: Coupled cluster CC2 energy : -199.3758131168740135 Iter. 2: Coupled cluster CC2 energy : -199.3888593524973487 Iter. 3: Coupled cluster CC2 energy : -199.3930585390445174 Iter. 4: Coupled cluster CC2 energy : -199.3929901889955545 Iter. 5: Coupled cluster CC2 energy : -199.3929659653368276 Iter. 6: Coupled cluster CC2 energy : -199.3929841303165063 Iter. 7: Coupled cluster CC2 energy : -199.3929852533385372 Iter. 8: Coupled cluster CC2 energy : -199.3929848852711757 Iter. 9: Coupled cluster CC2 energy : -199.3929848607434110 Iter. 10: Coupled cluster CC2 energy : -199.3929848717393440 Iter. 11: Coupled cluster CC2 energy : -199.3929848716344679 CC2 energy converged to within 0.10D-07 is -199.392984871634 Final 2-norm of the CC vector function: 3.68639186D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total MP2 energy: -199.3758623261 Total CC2 energy: -199.3929848716 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8112096570 22.0741376511 2 0.8227290444 22.3875961287 3 0.8518386858 23.1797097655 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.581775214645887 @@ 1 2 -198.570255827203397 @@ 1 3 -198.541146185787539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8548 % Double Excitation Contribution : 10.1452 % ||T1||/||T2|| : 2.9761 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 | | 0.663208 | | 3 3 | 1 1 | 97 | | -0.663182 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.068288 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.068284 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.178407 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.178396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.189584 Printed all double excitations greater than 0.063703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9280 % Double Excitation Contribution : 13.0720 % ||T1||/||T2|| : 2.5787 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 | | -0.573351 | | 3 3 | 1 1 | 97 | | -0.573268 | | 6 6 | 1 1 | 168 | | 0.259873 | | 7 7 | 1 1 | 183 | | 0.259867 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.093191 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.093738 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.093731 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.183582 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.183563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.186470 Printed all double excitations greater than 0.072310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9484 % Double Excitation Contribution : 5.0516 % ||T1||/||T2|| : 4.3354 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 | | 0.949447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.045126 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.045126 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.103803 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.086394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044952 -------------------------- 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 0.7780468250 21.1717310895 2 0.8001261446 21.7725399376 3 0.8163552805 22.2141571902 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.614938046595029 @@ 1 2 -198.592858727018381 @@ 1 3 -198.576629591108968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9029 % Double Excitation Contribution (+/-): 1.3103 % / 1.7868 % ||T1||/||T2|| : 5.5936 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 | | 0.662844 | | 3 3 | 1 1 | 97 | | 0.662844 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.067053 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.067053 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.079718 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.079718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9111 % Double Excitation Contribution (+/-): 1.6845 % / 2.4044 % ||T1||/||T2|| : 4.8432 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 | | -0.690583 | | 3 3 | 1 1 | 97 | | 0.690583 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.079575 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.079575 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.087155 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.087155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2643 % Double Excitation Contribution (+/-): 0.3932 % / 1.3425 % ||T1||/||T2|| : 7.5241 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 | | 0.565976 | | 5 5 | 1 2 | 140 | | -0.776688 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.061860 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.034966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026349 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0775295446 2.1096862257 2 0.7107300872 19.3399494736 3 0.7467052145 20.3188824836 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.315455327037313 @@ 2 2 -198.682254784389045 @@ 2 3 -198.646279657126001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1936 % Double Excitation Contribution : 7.8064 % ||T1||/||T2|| : 3.4366 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 | | 0.954474 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.224859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1693 % Double Excitation Contribution : 12.8307 % ||T1||/||T2|| : 2.6065 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 | | 0.827860 | | 5 6 | 2 1 | 112 | | -0.420405 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.157824 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.186729 Printed all double excitations greater than 0.071640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3273 % Double Excitation Contribution : 6.6727 % ||T1||/||T2|| : 3.7399 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 | | 0.463705 | | 5 6 | 2 1 | 112 | | 0.842165 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.158567 | | 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.062592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.193212 Printed all double excitations greater than 0.051663 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0439632625 1.1963012269 2 0.6997111430 19.0401087489 3 0.7281425948 19.8137679064 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.349021609138163 @@ 2 2 -198.693273728607863 @@ 2 3 -198.664842276845519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0508 % Double Excitation Contribution (+/-): 0.3535 % / 1.5957 % ||T1||/||T2|| : 7.0925 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 | | 0.982357 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029359 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.094681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4966 % Double Excitation Contribution (+/-): 1.8567 % / 2.6468 % ||T1||/||T2|| : 4.6049 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 | | 0.964188 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.113222 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.042723 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.124254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3277 % Double Excitation Contribution (+/-): 1.4534 % / 2.2188 % ||T1||/||T2|| : 5.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.965831 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.099216 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.105094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196293 Printed all double excitations greater than 0.038326 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0775295446 2.1096862257 2 0.7107300872 19.3399494736 3 0.7467052145 20.3188824836 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.315455327037313 @@ 3 2 -198.682254784389045 @@ 3 3 -198.646279657125973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1936 % Double Excitation Contribution : 7.8064 % ||T1||/||T2|| : 3.4366 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 | | 0.954474 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.224859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1693 % Double Excitation Contribution : 12.8307 % ||T1||/||T2|| : 2.6065 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 | | 0.827860 | | 5 7 | 2 1 | 120 | | -0.420405 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.157824 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.186729 Printed all double excitations greater than 0.071640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3273 % Double Excitation Contribution : 6.6727 % ||T1||/||T2|| : 3.7399 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 | | 0.463705 | | 5 7 | 2 1 | 120 | | 0.842165 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.158567 | | 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.062592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.193212 Printed all double excitations greater than 0.051663 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0439632625 1.1963012269 2 0.6997111430 19.0401087489 3 0.7281425948 19.8137679064 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.349021609138134 @@ 3 2 -198.693273728607863 @@ 3 3 -198.664842276845519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0508 % Double Excitation Contribution (+/-): 0.3535 % / 1.5957 % ||T1||/||T2|| : 7.0925 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 | | 0.982357 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.094681 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4966 % Double Excitation Contribution (+/-): 1.8567 % / 2.6468 % ||T1||/||T2|| : 4.6049 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 | | 0.964188 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.113222 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.042723 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.124254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3277 % Double Excitation Contribution (+/-): 1.4534 % / 2.2188 % ||T1||/||T2|| : 5.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.965831 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.099216 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.105094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196293 Printed all double excitations greater than 0.038326 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8112101024 22.0741497707 2 0.8121260222 22.0990732165 3 0.8924075155 24.2836437772 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.581774769261926 @@ 4 2 -198.580858849452170 @@ 4 3 -198.500577356096159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3045 % Double Excitation Contribution : 10.6955 % ||T1||/||T2|| : 2.8896 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 | | 0.661161 | | 3 2 | 1 1 | 25 | | 0.661161 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.068077 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.068077 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.177854 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.177854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189002 Printed all double excitations greater than 0.065408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5646 % Double Excitation Contribution : 10.4354 % ||T1||/||T2|| : 2.9296 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 | | -0.663148 | | 3 2 | 1 1 | 25 | | 0.663148 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066405 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066405 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.177550 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.177550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.189277 Printed all double excitations greater than 0.064608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2857 % Double Excitation Contribution : 7.7143 % ||T1||/||T2|| : 3.4588 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 | | -0.664453 | | 7 6 | 1 1 | 71 | | -0.664453 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.144843 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.144843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192131 Printed all double excitations greater than 0.055549 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8001268831 21.7725600332 2 0.8119777868 22.0950395265 3 0.8797391564 23.9389201880 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.592857988519853 @@ 4 2 -198.581007084837239 @@ 4 3 -198.513245715282380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9111 % Double Excitation Contribution (+/-): 1.6845 % / 2.4044 % ||T1||/||T2|| : 4.8432 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 | | 0.690583 | | 3 2 | 1 1 | 25 | | 0.690583 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.079574 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.079574 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.087155 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.087155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2509 % Double Excitation Contribution (+/-): 1.9627 % / 2.7864 % ||T1||/||T2|| : 4.4784 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 | | -0.684015 | | 3 2 | 1 1 | 25 | | 0.684015 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.083784 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.083784 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.091508 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.091508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2799 % Double Excitation Contribution (+/-): 1.5323 % / 2.1877 % ||T1||/||T2|| : 5.0874 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 | | 0.690832 | | 7 6 | 1 1 | 71 | | 0.690832 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.071882 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.078123 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.071882 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.078123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038575 ******************************************************************************* -------------------------- 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.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4489356307 12.2161599332 2 0.7676329283 20.8883545455 3 0.8103529555 22.0508256176 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.944049240908981 @@ 5 2 -198.625351943287114 @@ 5 3 -198.582631916139889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3327 % Double Excitation Contribution : 3.6673 % ||T1||/||T2|| : 5.1252 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 | | 0.224123 | | 3 7 | 1 1 | 184 | | 0.224123 | | 5 1 | 1 3 | 57 | | 0.910207 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.044307 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.058666 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.056717 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.040685 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.045484 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0395 % Double Excitation Contribution : 8.9605 % ||T1||/||T2|| : 3.1875 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 | | -0.672930 | | 3 7 | 1 1 | 184 | | 0.672929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.157795 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.157794 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.074127 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.074127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0237 % Double Excitation Contribution : 10.9763 % ||T1||/||T2|| : 2.8479 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 | | 0.582384 | | 3 7 | 1 1 | 184 | | 0.582382 | | 5 1 | 1 3 | 57 | | -0.200192 | | 5 1 | 2 3 | 58 | | -0.281057 | | 6 2 | 1 1 | 85 | | -0.199032 | | 7 3 | 1 1 | 100 | | -0.199034 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.166329 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.166329 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.083374 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.083374 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068836 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.188705 Printed all double excitations greater than 0.066261 ******************************************************************************* -------------------------- 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.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0838335336 2.2812264915 2 0.7383129238 20.0905166365 3 0.7568087777 20.5938144230 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.309151338069483 @@ 5 2 -198.654671947841763 @@ 5 3 -198.636176093950183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5137 % Double Excitation Contribution (+/-): 0.1173 % / 0.3690 % ||T1||/||T2|| : 14.3045 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 | | 0.986926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.017241 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.017588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9319 % Double Excitation Contribution (+/-): 1.3516 % / 1.7165 % ||T1||/||T2|| : 5.6208 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 | | 0.684382 | | 3 7 | 1 1 | 184 | | 0.684475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.074852 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.074864 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.067081 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.067092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4312 % Double Excitation Contribution (+/-): 1.4591 % / 2.1098 % ||T1||/||T2|| : 5.1981 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 | | -0.692247 | | 3 7 | 1 1 | 184 | | 0.692166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.078424 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.078417 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.072183 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.072177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196399 Printed all double excitations greater than 0.037783 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281635220 3.4875068383 2 0.6678320051 18.1726332781 3 0.7842997635 21.3418822000 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.264821349653943 @@ 6 2 -198.725152866549138 @@ 6 3 -198.608685108148080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7385 % Double Excitation Contribution : 9.2615 % ||T1||/||T2|| : 3.1301 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 | | 0.947261 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.251073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5091 % Double Excitation Contribution : 9.4909 % ||T1||/||T2|| : 3.0881 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 | | 0.941490 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.222442 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.088068 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.064133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8599 % Double Excitation Contribution : 10.1401 % ||T1||/||T2|| : 2.9769 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 | | 0.932735 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.071592 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.232872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189589 Printed all double excitations greater than 0.063687 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.*** 3 8.73696850D-01 7.82316998D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10355292 2 0.65784951 3 0.87369685 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00782317 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1034769406 2.8157507870 2 0.6568372490 17.8734507470 3 0.7745340515 21.0761436601 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.289507931053379 @@ 6 2 -198.736147622594189 @@ 6 3 -198.618450820096371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8348 % Double Excitation Contribution (+/-): 0.3340 % / 1.8312 % ||T1||/||T2|| : 6.7220 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 | | 0.981762 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.104862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2408 % Double Excitation Contribution (+/-): 1.5329 % / 2.2263 % ||T1||/||T2|| : 5.0598 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 | | 0.971894 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.109771 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.101063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5511 % Double Excitation Contribution (+/-): 1.7861 % / 2.6628 % ||T1||/||T2|| : 4.6344 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 | | 0.969261 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.112512 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.120497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042185 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281635220 3.4875068383 2 0.6678320051 18.1726332781 3 0.7842997635 21.3418822000 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.264821349653943 @@ 7 2 -198.725152866549138 @@ 7 3 -198.608685108148080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7385 % Double Excitation Contribution : 9.2615 % ||T1||/||T2|| : 3.1301 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 | | 0.947261 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.251073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5091 % Double Excitation Contribution : 9.4909 % ||T1||/||T2|| : 3.0881 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 | | 0.941490 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.222442 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.088068 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.064133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8599 % Double Excitation Contribution : 10.1401 % ||T1||/||T2|| : 2.9769 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 | | 0.932735 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.071592 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.232872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189589 Printed all double excitations greater than 0.063687 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.*** 3 8.73696850D-01 7.82316998D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10355292 2 0.65784951 3 0.87369685 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00782317 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1034769410 2.8157507981 2 0.6568372491 17.8734507491 3 0.7745340524 21.0761436824 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.289507930644589 @@ 7 2 -198.736147622518473 @@ 7 3 -198.618450819275353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8348 % Double Excitation Contribution (+/-): 0.3340 % / 1.8312 % ||T1||/||T2|| : 6.7220 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 | | 0.981762 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.104862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2408 % Double Excitation Contribution (+/-): 1.5329 % / 2.2263 % ||T1||/||T2|| : 5.0598 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 | | 0.971894 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.109771 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.101063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5511 % Double Excitation Contribution (+/-): 1.7861 % / 2.6628 % ||T1||/||T2|| : 4.6344 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 | | 0.969261 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.112512 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.120497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042185 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7676327573 20.8883498917 2 0.7688630814 20.9218287130 3 0.9346700510 25.4336658686 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.625352114308981 @@ 8 2 -198.624121790229395 @@ 8 3 -198.458314820587930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0394 % Double Excitation Contribution : 8.9606 % ||T1||/||T2|| : 3.1875 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 | | 0.673151 | | 3 6 | 1 1 | 71 | | 0.672707 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.157741 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.157847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.190829 Printed all double excitations greater than 0.059869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1893 % Double Excitation Contribution : 8.8107 % ||T1||/||T2|| : 3.2171 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 | | -0.673337 | | 3 6 | 1 1 | 71 | | 0.673477 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.157905 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.157872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190986 Printed all double excitations greater than 0.059366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6461 % Double Excitation Contribution : 9.3539 % ||T1||/||T2|| : 3.1130 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 | | -0.667657 | | 7 2 | 1 1 | 25 | | -0.668146 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.167276 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.167149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061168 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7568073083 20.5937744395 2 0.7689914303 20.9253212643 3 0.9242219496 25.1493585656 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.636177563319450 @@ 8 2 -198.623993441324927 @@ 8 3 -198.468762922044021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4310 % Double Excitation Contribution (+/-): 1.4591 % / 2.1098 % ||T1||/||T2|| : 5.1980 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 | | 0.692217 | | 3 6 | 1 1 | 71 | | 0.692196 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.078420 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.078423 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.072179 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.072182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196399 Printed all double excitations greater than 0.037783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0731 % Double Excitation Contribution (+/-): 1.6034 % / 2.3236 % ||T1||/||T2|| : 4.9462 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 | | 0.691259 | | 3 6 | 1 1 | 71 | | -0.691239 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.081021 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.081023 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.074664 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.074666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7384 % Double Excitation Contribution (+/-): 1.7620 % / 2.4995 % ||T1||/||T2|| : 4.7398 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 | | 0.689353 | | 7 2 | 1 1 | 25 | | 0.689367 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.079378 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.086989 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.079376 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.086988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041287 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 : -199.3929848716344679 Iter. 1: Coupled cluster CCSD energy : -199.3495385071357475 Iter. 2: Coupled cluster CCSD energy : -199.3628967031605441 Iter. 3: Coupled cluster CCSD energy : -199.3732643687232269 Iter. 4: Coupled cluster CCSD energy : -199.3743355200157623 Iter. 5: Coupled cluster CCSD energy : -199.3745627698342844 Iter. 6: Coupled cluster CCSD energy : -199.3746248468310682 Iter. 7: Coupled cluster CCSD energy : -199.3746153333457585 Iter. 8: Coupled cluster CCSD energy : -199.3745875330410513 Iter. 9: Coupled cluster CCSD energy : -199.3745821451098834 Iter. 10: Coupled cluster CCSD energy : -199.3745810524959552 Iter. 11: Coupled cluster CCSD energy : -199.3745797838901979 Iter. 12: Coupled cluster CCSD energy : -199.3745801622519878 Iter. 13: Coupled cluster CCSD energy : -199.3745799228755118 Iter. 14: Coupled cluster CCSD energy : -199.3745800304286035 Iter. 15: Coupled cluster CCSD energy : -199.3745800299366238 CCSD energy converged to within 0.10D-07 is -199.374580029937 Final 2-norm of the CC vector function: 3.69046983D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3929848716 Total CCSD energy: -199.3745800299 +--------------------------------------------+ ! 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 0.2775248590 7.5518355661 2 0.2798220979 7.6143466158 3 0.6294720140 17.1288048237 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.097055170937011 @@ 1 2 -199.094757932057405 @@ 1 3 -198.745108015887212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1092 % Double Excitation Contribution : 99.8908 % ||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 2 | 1 1 | 82 | | -0.015532 | | 3 3 | 1 1 | 97 | | 0.015532 | | 6 6 | 1 1 | 168 | | 0.014940 | | 7 7 | 1 1 | 183 | | -0.014940 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.546457 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546458 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.422338 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.422338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.006609 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1345 % Double Excitation Contribution : 99.8655 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.015557 | | 3 3 | 1 1 | 97 | | 0.015557 | | 5 5 | 1 2 | 140 | | 0.014823 | | 6 6 | 1 1 | 168 | | -0.015286 | | 7 7 | 1 1 | 183 | | -0.015286 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.540928 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540928 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429068 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.007334 Printed all double excitations greater than 0.199865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4171 % Double Excitation Contribution : 84.5829 % ||T1||/||T2|| : 0.4269 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 | | 0.183700 | | 1 1 | 4 3 | 58 | | 0.127733 | | 5 5 | 1 2 | 140 | | 0.294883 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.854451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.078529 Printed all double excitations greater than 0.183938 -------------------------- 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 0.7929010412 21.5759348715 2 0.8069754442 21.9589188588 3 0.8322560534 22.6468392301 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.581678988776105 @@ 1 2 -198.567604585784181 @@ 1 3 -198.542323976539194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7104 % Double Excitation Contribution (+/-): 0.3042 % / 1.9854 % ||T1||/||T2|| : 6.5326 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 | | 0.476129 | | 3 3 | 1 1 | 97 | | 0.476129 | | 5 5 | 1 2 | 140 | | 0.584975 | | 6 6 | 1 1 | 168 | | 0.247253 | | 7 7 | 1 1 | 183 | | 0.247253 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.031491 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.031491 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.069370 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050380 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7209 % Double Excitation Contribution (+/-): 0.3658 % / 1.9133 % ||T1||/||T2|| : 6.5480 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 | | 0.539021 | | 2 2 | 1 1 | 82 | | 0.401221 | | 3 3 | 1 1 | 97 | | 0.401221 | | 5 5 | 1 2 | 140 | | -0.514181 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.074740 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.051345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8834 % Double Excitation Contribution (+/-): 0.3389 % / 1.7776 % ||T1||/||T2|| : 6.8005 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 | | -0.647588 | | 3 3 | 1 1 | 97 | | 0.647588 | | 6 6 | 1 1 | 168 | | -0.257601 | | 7 7 | 1 1 | 183 | | 0.257601 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.029899 | | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.038025 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.029899 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.038025 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.063132 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029097 ******************************************************************************* -------------------------- 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 0.0665674592 1.8113927074 2 0.6340039013 17.2521237500 3 0.7605851439 20.6965745746 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.308012570763907 @@ 2 2 -198.740576128594711 @@ 2 3 -198.613994886051984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4120 % Double Excitation Contribution : 13.5880 % ||T1||/||T2|| : 2.5218 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 | | 0.923498 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.334028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.185916 Printed all double excitations greater than 0.073724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2027 % Double Excitation Contribution : 86.7973 % ||T1||/||T2|| : 0.3900 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 | | -0.123811 | | 5 6 | 1 1 | 111 | | 0.317000 | | 5 6 | 2 1 | 112 | | -0.074609 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.888245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.072671 Printed all double excitations greater than 0.186330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5472 % Double Excitation Contribution : 6.4528 % ||T1||/||T2|| : 3.8075 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 | | 0.815931 | | 5 6 | 2 1 | 112 | | 0.512883 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.074214 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.137197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050805 ******************************************************************************* -------------------------- 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 0.0379674478 1.0331468086 2 0.5642036495 15.3527622797 3 0.7278883261 19.8068489036 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.336612582170659 @@ 2 2 -198.810376380419086 @@ 2 3 -198.646691703831436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution (+/-): 0.1587 % / 2.6666 % ||T1||/||T2|| : 5.8647 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 | | 0.977026 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.140240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1193 % Double Excitation Contribution (+/-): 2.8743 % / 70.0064 % ||T1||/||T2|| : 0.6100 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 | | -0.215098 | | 1 2 | 4 1 | 49 | | -0.123786 | | 5 6 | 1 1 | 111 | | 0.429258 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.800538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.104152 Printed all double excitations greater than 0.170740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7952 % Double Excitation Contribution (+/-): 0.3320 % / 1.8728 % ||T1||/||T2|| : 6.6601 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 | | 0.803992 | | 5 6 | 2 1 | 112 | | 0.561420 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.032070 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.056578 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.030859 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.038591 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.063643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 ******************************************************************************* -------------------------- 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 0.0665674592 1.8113927074 2 0.6340039013 17.2521237500 3 0.7605851439 20.6965745746 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.308012570763907 @@ 3 2 -198.740576128594711 @@ 3 3 -198.613994886051984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4120 % Double Excitation Contribution : 13.5880 % ||T1||/||T2|| : 2.5218 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 | | 0.923498 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.334028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.185916 Printed all double excitations greater than 0.073724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2027 % Double Excitation Contribution : 86.7973 % ||T1||/||T2|| : 0.3900 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 | | -0.123811 | | 5 7 | 1 1 | 119 | | 0.317000 | | 5 7 | 2 1 | 120 | | -0.074609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.888245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.072671 Printed all double excitations greater than 0.186330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5472 % Double Excitation Contribution : 6.4528 % ||T1||/||T2|| : 3.8075 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 | | 0.815931 | | 5 7 | 2 1 | 120 | | 0.512883 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.074214 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.137197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050805 ******************************************************************************* -------------------------- 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 0.0379674478 1.0331468086 2 0.5642036495 15.3527622797 3 0.7278883261 19.8068489036 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.336612582170687 @@ 3 2 -198.810376380419086 @@ 3 3 -198.646691703831465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution (+/-): 0.1587 % / 2.6666 % ||T1||/||T2|| : 5.8647 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 | | 0.977026 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.140240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1193 % Double Excitation Contribution (+/-): 2.8743 % / 70.0064 % ||T1||/||T2|| : 0.6100 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 | | -0.215098 | | 1 3 | 4 1 | 57 | | -0.123786 | | 5 7 | 1 1 | 119 | | 0.429258 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.800538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.104152 Printed all double excitations greater than 0.170740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7952 % Double Excitation Contribution (+/-): 0.3320 % / 1.8728 % ||T1||/||T2|| : 6.6601 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 | | 0.803992 | | 5 7 | 2 1 | 120 | | 0.561420 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.032070 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.056578 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.030859 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.038591 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.063643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029697 ******************************************************************************* -------------------------- 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 0.2775247937 7.5518337887 2 0.7629485365 20.7608857589 3 0.8547478654 23.2588725689 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.097055236253482 @@ 4 2 -198.611631493445572 @@ 4 3 -198.519832164504322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0558 % Double Excitation Contribution : 99.9442 % ||T1||/||T2|| : 0.0236 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 | | -0.011108 | | 3 2 | 1 1 | 25 | | -0.011108 | | 6 7 | 1 1 | 86 | | 0.010684 | | 7 6 | 1 1 | 71 | | 0.010684 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.781652 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.604097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.004726 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3602 % Double Excitation Contribution : 98.6398 % ||T1||/||T2|| : 0.1174 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 | | -0.071291 | | 3 2 | 1 1 | 25 | | -0.071291 | | 6 7 | 1 1 | 86 | | -0.039303 | | 7 6 | 1 1 | 71 | | -0.039303 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.574228 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.751440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.023326 Printed all double excitations greater than 0.198635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8677 % Double Excitation Contribution : 7.1323 % ||T1||/||T2|| : 3.6084 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 | | -0.649584 | | 3 2 | 1 1 | 25 | | 0.649584 | | 6 7 | 1 1 | 86 | | -0.200054 | | 7 6 | 1 1 | 71 | | 0.200054 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.069036 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.069036 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.130320 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.130320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.053413 ******************************************************************************* -------------------------- 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 0.2742755029 7.4634160888 2 0.6809815063 18.5304494091 3 0.8322534424 22.6467681808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.100304527034524 @@ 4 2 -198.693598523589316 @@ 4 3 -198.542326587550463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution (+/-): 0.0746 % / 99.7126 % ||T1||/||T2|| : 0.0462 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 | | 0.020692 | | 3 2 | 1 1 | 25 | | -0.020692 | | 6 7 | 1 1 | 86 | | -0.021655 | | 7 6 | 1 1 | 71 | | 0.021655 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.797944 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.580129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.009227 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9488 % Double Excitation Contribution (+/-): 0.1009 % / 97.9503 % ||T1||/||T2|| : 0.1410 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 | | 0.083135 | | 3 2 | 1 1 | 25 | | -0.083135 | | 6 7 | 1 1 | 86 | | 0.048184 | | 7 6 | 1 1 | 71 | | -0.048184 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.548651 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.767003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.027920 Printed all double excitations greater than 0.198042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution (+/-): 0.3390 % / 1.7778 % ||T1||/||T2|| : 6.8000 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 | | 0.647589 | | 3 2 | 1 1 | 25 | | 0.647589 | | 6 7 | 1 1 | 86 | | 0.257594 | | 7 6 | 1 1 | 71 | | 0.257594 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.029920 | | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.038051 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.029920 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.038051 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.063120 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.063120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 ******************************************************************************* -------------------------- 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 0.4469060479 12.1609321744 2 0.7542421380 20.5239726041 3 0.7914867845 21.5374509906 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.927673982065130 @@ 5 2 -198.620337891949333 @@ 5 3 -198.583093245418183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1136 % Double Excitation Contribution : 6.8864 % ||T1||/||T2|| : 3.6772 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 | | 0.214034 | | 3 7 | 1 1 | 184 | | 0.214034 | | 5 1 | 1 3 | 57 | | 0.894524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.070928 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.095284 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.079191 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.102666 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.102666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9301 % Double Excitation Contribution : 97.0699 % ||T1||/||T2|| : 0.1737 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 | | 0.114210 | | 3 7 | 1 1 | 184 | | -0.114210 | | 6 2 | 1 1 | 85 | | 0.037133 | | 7 3 | 1 1 | 100 | | -0.037133 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.662604 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.662604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.034235 Printed all double excitations greater than 0.197048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8014 % Double Excitation Contribution : 91.1986 % ||T1||/||T2|| : 0.3107 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 | | 0.269004 | | 5 1 | 1 3 | 57 | | 0.101359 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.627136 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.627136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.059334 Printed all double excitations greater than 0.190996 ******************************************************************************* -------------------------- 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 0.0611255940 1.6633120227 2 0.2850936582 7.7577930693 3 0.2860946318 7.7850309464 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.313454435962996 @@ 5 2 -199.089486371727645 @@ 5 3 -199.088485398133287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.1054 % / 0.3830 % ||T1||/||T2|| : 14.2741 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 | | 0.986831 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003050 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007984 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007601 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009309 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008215 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004415 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005339 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005637 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007668 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003718 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007668 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003718 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.002838 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010598 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005207 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007268 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004162 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004162 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006482 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003492 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009343 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011074 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.004918 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004869 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004876 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003206 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003149 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003680 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003160 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002851 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002908 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003269 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004126 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003758 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006416 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.002814 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003758 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006416 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.002814 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002908 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003269 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004126 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004298 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002801 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009597 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005141 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002864 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003125 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004209 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003072 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003119 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.004038 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003352 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005141 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003125 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004209 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003072 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003119 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.004038 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002864 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003352 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003455 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002926 | | 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.002993 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003492 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003441 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003835 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005325 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003707 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004906 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003783 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005029 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003409 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003147 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003977 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003793 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003747 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006640 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003835 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005325 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003707 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004906 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003783 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005029 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003409 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003441 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003147 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003977 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003747 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006640 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003793 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006676 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003339 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004296 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003436 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008018 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003903 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003193 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.002980 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003827 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003845 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006676 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003339 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004296 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003436 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008018 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003903 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003193 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.002980 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003827 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2509 % Double Excitation Contribution (+/-): 0.0722 % / 99.6769 % ||T1||/||T2|| : 0.0501 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 | | 0.028169 | | 3 7 | 1 1 | 184 | | -0.028169 | | 6 2 | 1 1 | 85 | | -0.017162 | | 7 3 | 1 1 | 100 | | 0.017162 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.698048 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.010017 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3253 % Double Excitation Contribution (+/-): 0.0713 % / 99.6033 % ||T1||/||T2|| : 0.0571 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 | | -0.028389 | | 3 7 | 1 1 | 184 | | -0.028389 | | 5 1 | 1 3 | 57 | | -0.024115 | | 6 2 | 1 1 | 85 | | 0.017145 | | 7 3 | 1 1 | 100 | | 0.017145 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.697753 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.011408 Printed all double excitations greater than 0.199674 ******************************************************************************* -------------------------- 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 0.1054193360 2.8686060555 2 0.5937563755 16.1569328600 3 0.7135465161 19.4165884012 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.269160693921577 @@ 6 2 -198.780823654468890 @@ 6 3 -198.661033513838021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0732 % Double Excitation Contribution : 18.9268 % ||T1||/||T2|| : 2.0697 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 | | 0.894771 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.404213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.180081 Printed all double excitations greater than 0.087010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8017 % Double Excitation Contribution : 81.1983 % ||T1||/||T2|| : 0.4812 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 | | -0.130268 | | 5 2 | 1 1 | 46 | | 0.396093 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.855568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.086722 Printed all double excitations greater than 0.180220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1498 % Double Excitation Contribution : 6.8502 % ||T1||/||T2|| : 3.6876 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 | | 0.942224 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.159614 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.069417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193028 Printed all double excitations greater than 0.052346 ******************************************************************************* -------------------------- 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 0.0914194765 2.4876504983 2 0.5155051964 14.0276099604 3 0.6944845731 18.8978865453 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.283160553472925 @@ 6 2 -198.859074833574198 @@ 6 3 -198.680095456880593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0463 % Double Excitation Contribution (+/-): 0.1300 % / 3.8237 % ||T1||/||T2|| : 4.9288 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 | | 0.971879 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.177139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1834 % Double Excitation Contribution (+/-): 1.9730 % / 60.8435 % ||T1||/||T2|| : 0.7694 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 | | -0.220463 | | 1 6 | 4 1 | 115 | | -0.126142 | | 5 2 | 1 1 | 46 | | 0.534360 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.742626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.121956 Printed all double excitations greater than 0.158514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8308 % Double Excitation Contribution (+/-): 0.4456 % / 1.7236 % ||T1||/||T2|| : 6.7157 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 | | 0.948058 | | 5 2 | 2 1 | 47 | | 0.249315 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.077891 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045866 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.041388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 ******************************************************************************* -------------------------- 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 0.1054193360 2.8686060555 2 0.5937563755 16.1569328600 3 0.7135465161 19.4165884012 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.269160693921577 @@ 7 2 -198.780823654468918 @@ 7 3 -198.661033513838049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0732 % Double Excitation Contribution : 18.9268 % ||T1||/||T2|| : 2.0697 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 | | 0.894771 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.404213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.180081 Printed all double excitations greater than 0.087010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8017 % Double Excitation Contribution : 81.1983 % ||T1||/||T2|| : 0.4812 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 | | -0.130268 | | 5 3 | 1 1 | 54 | | 0.396093 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.855568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.086722 Printed all double excitations greater than 0.180220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1498 % Double Excitation Contribution : 6.8502 % ||T1||/||T2|| : 3.6876 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 | | 0.942224 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.159614 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.069417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193028 Printed all double excitations greater than 0.052346 ******************************************************************************* -------------------------- 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 0.0914194765 2.4876504983 2 0.5155051964 14.0276099605 3 0.6944845731 18.8978865453 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.283160553472953 @@ 7 2 -198.859074833573374 @@ 7 3 -198.680095456881077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0463 % Double Excitation Contribution (+/-): 0.1300 % / 3.8237 % ||T1||/||T2|| : 4.9288 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 | | 0.971879 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.177139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1834 % Double Excitation Contribution (+/-): 1.9730 % / 60.8435 % ||T1||/||T2|| : 0.7694 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 | | -0.220463 | | 1 7 | 4 1 | 123 | | -0.126142 | | 5 3 | 1 1 | 54 | | 0.534360 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.742626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.121956 Printed all double excitations greater than 0.158514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8308 % Double Excitation Contribution (+/-): 0.4456 % / 1.7236 % ||T1||/||T2|| : 6.7157 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 | | 0.948058 | | 5 3 | 2 1 | 55 | | 0.249315 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.077891 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045866 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.041388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 ******************************************************************************* -------------------------- 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 0.2836044145 7.7172686864 2 0.7542421099 20.5239718408 3 0.8092978872 22.0221157492 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.090975615443625 @@ 8 2 -198.620337920001958 @@ 8 3 -198.565282142727142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0631 % Double Excitation Contribution : 99.9369 % ||T1||/||T2|| : 0.0251 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 | | 0.014097 | | 3 6 | 1 1 | 71 | | -0.014097 | | 6 3 | 1 1 | 40 | | -0.008691 | | 7 2 | 1 1 | 25 | | 0.008691 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698917 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.005025 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9305 % Double Excitation Contribution : 97.0695 % ||T1||/||T2|| : 0.1738 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 | | 0.114216 | | 3 6 | 1 1 | 71 | | 0.114216 | | 6 3 | 1 1 | 40 | | 0.037134 | | 7 2 | 1 1 | 25 | | 0.037134 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.662602 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.662602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.034237 Printed all double excitations greater than 0.197048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8192 % Double Excitation Contribution : 7.1808 % ||T1||/||T2|| : 3.5953 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 | | 0.672156 | | 3 6 | 1 1 | 71 | | 0.672167 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.120923 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.120921 | | 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.054953 | | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.056608 | | 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.054952 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.056608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192685 Printed all double excitations greater than 0.053594 ******************************************************************************* -------------------------- 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 0.2850937771 7.7577963049 2 0.6703702182 18.2417015696 3 0.7916173364 21.5410034873 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.089486252824884 @@ 8 2 -198.704209811766191 @@ 8 3 -198.582962693563360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2509 % Double Excitation Contribution (+/-): 0.0721 % / 99.6770 % ||T1||/||T2|| : 0.0501 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 | | -0.028168 | | 3 6 | 1 1 | 71 | | -0.028168 | | 6 3 | 1 1 | 40 | | 0.017162 | | 7 2 | 1 1 | 25 | | 0.017162 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698048 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.010017 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3256 % Double Excitation Contribution (+/-): 0.1036 % / 97.5708 % ||T1||/||T2|| : 0.1543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.095158 | | 3 6 | 1 1 | 71 | | 0.095158 | | 6 3 | 1 1 | 40 | | -0.045159 | | 7 2 | 1 1 | 25 | | 0.045159 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.664948 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.664948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.030500 Printed all double excitations greater than 0.197661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0463 % Double Excitation Contribution (+/-): 0.4058 % / 1.5479 % ||T1||/||T2|| : 7.0842 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 | | 0.682276 | | 3 6 | 1 1 | 71 | | 0.682276 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.059671 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.059671 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.034051 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027955 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 : -199.3745800299366238 Iter. 1: Coupled cluster CC3 energy : -199.4084965992477692 Iter. 2: Coupled cluster CC3 energy : -199.4043464215070287 Iter. 3: Coupled cluster CC3 energy : -199.4089802492075876 Iter. 4: Coupled cluster CC3 energy : -199.4095026444223038 Iter. 5: Coupled cluster CC3 energy : -199.4094391006141791 Iter. 6: Coupled cluster CC3 energy : -199.4094921027734983 Iter. 7: Coupled cluster CC3 energy : -199.4094784648888492 Iter. 8: Coupled cluster CC3 energy : -199.4094671412567266 Iter. 9: Coupled cluster CC3 energy : -199.4094740938149641 Iter. 10: Coupled cluster CC3 energy : -199.4094716974647099 Iter. 11: Coupled cluster CC3 energy : -199.4094746117809791 Iter. 12: Coupled cluster CC3 energy : -199.4094747532698477 Iter. 13: Coupled cluster CC3 energy : -199.4094752579782153 Iter. 14: Coupled cluster CC3 energy : -199.4094743847477957 Iter. 15: Coupled cluster CC3 energy : -199.4094745791196033 Iter. 16: Coupled cluster CC3 energy : -199.4094747240961851 Iter. 17: Coupled cluster CC3 energy : -199.4094747979937097 Iter. 18: Coupled cluster CC3 energy : -199.4094747939115280 CC3 energy converged to within 0.10D-07 is -199.409474793912 Final 2-norm of the CC vector function: 1.29547501D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3745800299 Total CC3 energy: -199.4094747939 +--------------------------------------------+ ! 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= 0.629472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1251483610 3.4054601332 2 0.1292219244 3.5163074337 3 0.4966625093 13.5148743641 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.284326432957187 @@ 1 2 -199.280252869492188 @@ 1 3 -198.912812284578962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0560 % Double Excitation Contribution : 99.9440 % ||T1||/||T2|| : 0.0237 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 | | -0.009933 | | 3 3 | 1 1 | 97 | | 0.009933 | | 6 6 | 1 1 | 168 | | 0.010526 | | 6 6 | 5 1 | 172 | | -0.004880 | | 7 7 | 1 1 | 183 | | -0.010526 | | 7 7 | 5 1 | 187 | | 0.004880 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.561689 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.561689 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.401455 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.401455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.004732 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0722 % Double Excitation Contribution : 99.9278 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010186 | | 3 3 | 1 1 | 97 | | 0.010186 | | 5 5 | 1 2 | 140 | | 0.011418 | | 6 6 | 1 1 | 168 | | -0.010788 | | 7 7 | 1 1 | 183 | | -0.010788 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.548379 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.548379 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.418985 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.418985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.005374 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4309 % Double Excitation Contribution : 92.5691 % ||T1||/||T2|| : 0.2833 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 | | 0.121922 | | 1 1 | 4 3 | 58 | | 0.097782 | | 5 5 | 1 2 | 140 | | 0.206177 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.192605 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.192605 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.780279 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.282538 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.282538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.054519 Printed all double excitations greater than 0.192426 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= 0.496663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129031 3.511117 2 0.133000 3.619116 3 0.502018 13.660612 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= 0.502018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128879 3.506985 2 0.132854 3.615151 3 0.501811 13.654980 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= 0.501811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128885 3.507141 2 0.132860 3.615304 3 0.501818 13.655161 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.907656831445877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0574 % Double Excitation Contribution : 99.9426 % ||T1||/||T2|| : 0.0240 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 | | -0.010114 | | 3 3 | 1 1 | 97 | | 0.010114 | | 6 6 | 1 1 | 168 | | 0.010676 | | 6 6 | 5 1 | 172 | | -0.004879 | | 7 7 | 1 1 | 183 | | -0.010676 | | 7 7 | 5 1 | 187 | | 0.004879 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.560545 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.560545 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.402855 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.402855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.004791 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0737 % Double Excitation Contribution : 99.9263 % ||T1||/||T2|| : 0.0272 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 | | 0.010374 | | 3 3 | 1 1 | 97 | | 0.010374 | | 5 5 | 1 2 | 140 | | 0.011430 | | 6 6 | 1 1 | 168 | | -0.010942 | | 7 7 | 1 1 | 183 | | -0.010942 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.547729 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.547729 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.419662 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.419662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.005429 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6615 % Double Excitation Contribution : 92.3385 % ||T1||/||T2|| : 0.2880 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 | | 0.124836 | | 1 1 | 4 3 | 58 | | 0.099463 | | 5 5 | 1 2 | 140 | | 0.208695 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.789369 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.272286 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.272286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.055359 Printed all double excitations greater than 0.192186 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= 0.132860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138563 3.770481 2 0.142309 3.872438 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= 0.142309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138333 3.764231 2 0.142085 3.866342 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= 0.142085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138338 3.764377 2 0.142091 3.866485 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 -199.267384067034811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||T1||/||T2|| : 0.0247 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 | | -0.010544 | | 3 3 | 1 1 | 97 | | 0.010544 | | 6 6 | 1 1 | 168 | | 0.011039 | | 7 7 | 1 1 | 183 | | -0.011039 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558060 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.558060 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.405850 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.405850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.004933 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0773 % Double Excitation Contribution : 99.9227 % ||T1||/||T2|| : 0.0278 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 | | 0.010806 | | 3 3 | 1 1 | 97 | | 0.010806 | | 5 5 | 1 2 | 140 | | 0.011509 | | 6 6 | 1 1 | 168 | | -0.011274 | | 7 7 | 1 1 | 183 | | -0.011274 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.546295 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.546295 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.421148 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.421148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.005559 Printed all double excitations greater than 0.199923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138428 3.766817 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.271046804658369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||T1||/||T2|| : 0.0247 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 | | -0.010544 | | 3 3 | 1 1 | 97 | | 0.010544 | | 6 6 | 1 1 | 168 | | 0.011039 | | 7 7 | 1 1 | 183 | | -0.011039 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.558060 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.558060 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.405850 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.405850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.004933 Printed all double excitations greater than 0.199939 -------------------------- 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= 0.832256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7832223515 21.3125643285 2 0.7923530044 21.5610220322 3 0.8046991952 21.8969789739 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.626252442411669 @@ 1 2 -198.617121789528028 @@ 1 3 -198.604775598715975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6279 % Double Excitation Contribution (+/-): 10.7371 % / 21.6350 % ||T1||/||T2|| : 1.4454 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 | | -0.183355 | | 2 2 | 1 1 | 82 | | 0.273460 | | 3 3 | 1 1 | 97 | | 0.273460 | | 5 5 | 1 2 | 140 | | 0.659952 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.223360 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.194476 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.223360 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.194476 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.214873 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.214873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.164472 Printed all double excitations greater than 0.113793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9123 % Double Excitation Contribution (+/-): 2.9954 % / 12.0923 % ||T1||/||T2|| : 2.3723 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 | | 0.524696 | | 3 3 | 1 1 | 97 | | 0.524696 | | 5 5 | 1 2 | 140 | | 0.366262 | | 6 6 | 1 1 | 168 | | 0.261580 | | 7 7 | 1 1 | 183 | | 0.261580 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.111444 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.145912 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.111444 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.145912 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.142562 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.142562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.184296 Printed all double excitations greater than 0.077686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0402 % Double Excitation Contribution (+/-): 1.2765 % / 4.6834 % ||T1||/||T2|| : 3.9723 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 | | 0.569699 | | 2 2 | 1 1 | 82 | | 0.338965 | | 3 3 | 1 1 | 97 | | 0.338965 | | 5 5 | 1 2 | 140 | | -0.557552 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.064172 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.064172 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.108946 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.068824 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.067238 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.067238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 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= 0.804699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.783872 21.330246 2 0.792738 21.571507 3 0.804907 21.902631 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= 0.804907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.783868 21.330133 2 0.792736 21.571448 3 0.804906 21.902607 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 -198.604568781073112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0968 % Double Excitation Contribution (+/-): 9.5507 % / 19.3525 % ||T1||/||T2|| : 1.5684 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 | | -0.186898 | | 2 2 | 1 1 | 82 | | 0.290417 | | 3 3 | 1 1 | 97 | | 0.290417 | | 5 5 | 1 2 | 140 | | 0.666307 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.210247 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.181138 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.210247 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.181138 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.200827 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.200827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.168638 Printed all double excitations greater than 0.107523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4188 % Double Excitation Contribution (+/-): 3.4538 % / 13.1275 % ||T1||/||T2|| : 2.2430 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 | | 0.528575 | | 3 3 | 1 1 | 97 | | 0.528575 | | 5 5 | 1 2 | 140 | | 0.334571 | | 6 6 | 1 1 | 168 | | 0.263182 | | 7 7 | 1 1 | 183 | | 0.263182 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.120703 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.154403 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.120703 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.154403 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.151628 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.151628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.182668 Printed all double excitations greater than 0.081440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8148 % Double Excitation Contribution (+/-): 1.3500 % / 4.8352 % ||T1||/||T2|| : 3.8946 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 | | 0.570860 | | 2 2 | 1 1 | 82 | | 0.335148 | | 3 3 | 1 1 | 97 | | 0.335148 | | 5 5 | 1 2 | 140 | | -0.560062 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.067067 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.067067 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.109224 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.068937 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.070638 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.070638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193716 Printed all double excitations greater than 0.049740 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= 0.792736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784140 21.337529 2 0.792912 21.576247 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= 0.792912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784137 21.337450 2 0.792911 21.576210 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 -198.616563652351374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5467 % Double Excitation Contribution (+/-): 9.0479 % / 18.4053 % ||T1||/||T2|| : 1.6256 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 | | -0.188063 | | 2 2 | 1 1 | 82 | | 0.297710 | | 3 3 | 1 1 | 97 | | 0.297710 | | 5 5 | 1 2 | 140 | | 0.668475 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.204446 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.175323 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.204446 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.175323 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.194700 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.194700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.170349 Printed all double excitations greater than 0.104792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7084 % Double Excitation Contribution (+/-): 3.6784 % / 13.6132 % ||T1||/||T2|| : 2.1870 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 | | 0.530139 | | 3 3 | 1 1 | 97 | | 0.530139 | | 5 5 | 1 2 | 140 | | 0.319397 | | 6 6 | 1 1 | 168 | | 0.263718 | | 7 7 | 1 1 | 183 | | 0.263718 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.124993 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.158178 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.124993 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.158178 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.155707 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.155707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.181888 Printed all double excitations greater than 0.083166 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784326 21.342583 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.784324 21.342541 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.625150837844501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5719 % Double Excitation Contribution (+/-): 8.6992 % / 17.7289 % ||T1||/||T2|| : 1.6685 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 | | -0.189071 | | 2 2 | 1 1 | 82 | | 0.302760 | | 3 3 | 1 1 | 97 | | 0.302760 | | 5 5 | 1 2 | 140 | | 0.669955 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.200315 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.171038 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.200315 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.171038 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.103603 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.190204 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.190204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.171548 Printed all double excitations greater than 0.102816 ******************************************************************************* -------------------------- 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= 0.760585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0550089059 1.4968684731 2 0.4918480107 13.3838651914 3 0.7550288709 20.5453806969 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.354465888022617 @@ 2 2 -198.917626783234795 @@ 2 3 -198.654445922967653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6286 % Double Excitation Contribution : 22.3714 % ||T1||/||T2|| : 1.8628 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 | | 0.875317 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.442923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.176214 Printed all double excitations greater than 0.094597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1230 % Double Excitation Contribution : 81.8770 % ||T1||/||T2|| : 0.4705 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 | | -0.086380 | | 5 6 | 1 1 | 111 | | 0.406627 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.085142 Printed all double excitations greater than 0.180972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2830 % Double Excitation Contribution : 13.7170 % ||T1||/||T2|| : 2.5080 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 | | 0.823303 | | 5 6 | 2 1 | 112 | | 0.421594 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.169106 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.227188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.185777 Printed all double excitations greater than 0.074073 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= 0.755029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055048 1.497932 2 0.492053 13.389445 3 0.755040 20.545676 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.654435083227412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6422 % Double Excitation Contribution : 22.3578 % ||T1||/||T2|| : 1.8635 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 | | 0.875396 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.442775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.176230 Printed all double excitations greater than 0.094568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1174 % Double Excitation Contribution : 81.8826 % ||T1||/||T2|| : 0.4704 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 | | -0.086425 | | 5 6 | 1 1 | 111 | | 0.406540 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.085129 Printed all double excitations greater than 0.180978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3010 % Double Excitation Contribution : 13.6990 % ||T1||/||T2|| : 2.5099 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 | | 0.823394 | | 5 6 | 2 1 | 112 | | 0.421628 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.168976 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.226979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.185797 Printed all double excitations greater than 0.074024 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= 0.492053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056777 1.544967 2 0.500963 13.631898 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= 0.500963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056720 1.543438 2 0.500685 13.624324 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= 0.500685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056722 1.543484 2 0.500694 13.624567 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.908781159391935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2093 % Double Excitation Contribution : 21.7907 % ||T1||/||T2|| : 1.8945 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 | | 0.878616 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.436582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176872 Printed all double excitations greater than 0.093361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8745 % Double Excitation Contribution : 82.1255 % ||T1||/||T2|| : 0.4665 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 | | -0.088587 | | 5 6 | 1 1 | 111 | | 0.402669 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.865891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.084556 Printed all double excitations greater than 0.181246 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059255 1.612407 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059242 1.612056 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.350232822807584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9936 % Double Excitation Contribution : 21.0064 % ||T1||/||T2|| : 1.9392 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 | | 0.883049 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.427865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.177757 Printed all double excitations greater than 0.091665 ******************************************************************************* -------------------------- 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= 0.727888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0344590955 0.9376796868 2 0.4144730524 11.2783854735 3 0.7203922077 19.6028691444 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.375015698424079 @@ 2 2 -198.995001741512340 @@ 2 3 -198.689082586253505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1500 % Double Excitation Contribution (+/-): 0.1543 % / 4.6957 % ||T1||/||T2|| : 4.4293 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 | | 0.966925 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.196342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5753 % Double Excitation Contribution (+/-): 2.7447 % / 62.6800 % ||T1||/||T2|| : 0.7270 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 | | -0.145963 | | 5 6 | 1 1 | 111 | | 0.549054 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.762399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117601 Printed all double excitations greater than 0.161771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3566 % Double Excitation Contribution (+/-): 0.3827 % / 4.2607 % ||T1||/||T2|| : 4.5317 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 | | 0.800549 | | 5 6 | 2 1 | 112 | | 0.544281 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.126483 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.072540 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.088501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043097 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= 0.720392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034499 0.938762 2 0.414766 11.286366 3 0.720410 19.603356 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.689064696042635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution (+/-): 0.1543 % / 4.6909 % ||T1||/||T2|| : 4.4316 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 | | 0.966950 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.196229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5679 % Double Excitation Contribution (+/-): 2.7452 % / 62.6869 % ||T1||/||T2|| : 0.7268 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 | | -0.146087 | | 5 6 | 1 1 | 111 | | 0.548933 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.762411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117589 Printed all double excitations greater than 0.161780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3657 % Double Excitation Contribution (+/-): 0.3824 % / 4.2519 % ||T1||/||T2|| : 4.5363 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 | | 0.800588 | | 5 6 | 2 1 | 112 | | 0.544304 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.126312 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.072451 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.088395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043055 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= 0.414766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035977 0.978984 2 0.425612 11.581486 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= 0.425612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035929 0.977682 2 0.425260 11.571924 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= 0.425260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035930 0.977706 2 0.425271 11.572219 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.984203555997169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3216 % Double Excitation Contribution (+/-): 0.1539 % / 4.5244 % ||T1||/||T2|| : 4.5139 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 | | 0.967834 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.192282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2742 % Double Excitation Contribution (+/-): 2.7603 % / 62.9655 % ||T1||/||T2|| : 0.7221 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 | | -0.150903 | | 5 6 | 1 1 | 111 | | 0.544026 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.763115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.117088 Printed all double excitations greater than 0.162143 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.035930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037591 1.022905 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037590 1.022879 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.371884677747516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4927 % Double Excitation Contribution (+/-): 0.1536 % / 4.3537 % ||T1||/||T2|| : 4.6029 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 | | 0.968735 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.188143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 ******************************************************************************* -------------------------- 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= 0.760585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0550089059 1.4968684731 2 0.4918480107 13.3838651914 3 0.7550288709 20.5453806969 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.354465888022645 @@ 3 2 -198.917626783234823 @@ 3 3 -198.654445922967682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6286 % Double Excitation Contribution : 22.3714 % ||T1||/||T2|| : 1.8628 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 | | 0.875317 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.442923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.176214 Printed all double excitations greater than 0.094597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1230 % Double Excitation Contribution : 81.8770 % ||T1||/||T2|| : 0.4705 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 | | -0.086380 | | 5 7 | 1 1 | 119 | | 0.406627 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.085142 Printed all double excitations greater than 0.180972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2830 % Double Excitation Contribution : 13.7170 % ||T1||/||T2|| : 2.5080 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 | | 0.823303 | | 5 7 | 2 1 | 120 | | 0.421594 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.169106 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.227188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.185777 Printed all double excitations greater than 0.074073 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= 0.755029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055048 1.497932 2 0.492053 13.389445 3 0.755040 20.545676 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.654435083227440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6422 % Double Excitation Contribution : 22.3578 % ||T1||/||T2|| : 1.8635 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 | | 0.875396 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.442775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.176230 Printed all double excitations greater than 0.094568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1174 % Double Excitation Contribution : 81.8826 % ||T1||/||T2|| : 0.4704 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 | | -0.086425 | | 5 7 | 1 1 | 119 | | 0.406540 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.085129 Printed all double excitations greater than 0.180978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3010 % Double Excitation Contribution : 13.6990 % ||T1||/||T2|| : 2.5099 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 | | 0.823394 | | 5 7 | 2 1 | 120 | | 0.421628 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.168976 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.226979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.185797 Printed all double excitations greater than 0.074024 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= 0.492053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056777 1.544967 2 0.500963 13.631898 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= 0.500963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056720 1.543438 2 0.500685 13.624324 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= 0.500685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056722 1.543484 2 0.500694 13.624567 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.908781159391964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2093 % Double Excitation Contribution : 21.7907 % ||T1||/||T2|| : 1.8945 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 | | 0.878616 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.436582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.176872 Printed all double excitations greater than 0.093361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8745 % Double Excitation Contribution : 82.1255 % ||T1||/||T2|| : 0.4665 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 | | -0.088587 | | 5 7 | 1 1 | 119 | | 0.402669 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.865891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.084556 Printed all double excitations greater than 0.181246 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059255 1.612407 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059242 1.612056 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.350232822807584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9936 % Double Excitation Contribution : 21.0064 % ||T1||/||T2|| : 1.9392 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 | | 0.883049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.427865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.177757 Printed all double excitations greater than 0.091665 ******************************************************************************* -------------------------- 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= 0.727888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0344590955 0.9376796868 2 0.4144730524 11.2783854735 3 0.7203922077 19.6028691444 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.375015698424079 @@ 3 2 -198.995001741512368 @@ 3 3 -198.689082586253534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1500 % Double Excitation Contribution (+/-): 0.1543 % / 4.6957 % ||T1||/||T2|| : 4.4293 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 | | 0.966925 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.196342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5753 % Double Excitation Contribution (+/-): 2.7447 % / 62.6800 % ||T1||/||T2|| : 0.7270 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 | | -0.145963 | | 5 7 | 1 1 | 119 | | 0.549054 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.762399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117601 Printed all double excitations greater than 0.161771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3566 % Double Excitation Contribution (+/-): 0.3827 % / 4.2607 % ||T1||/||T2|| : 4.5317 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 | | 0.800549 | | 5 7 | 2 1 | 120 | | 0.544281 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.126483 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.072540 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.088501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043097 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= 0.720392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034499 0.938762 2 0.414766 11.286366 3 0.720410 19.603356 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.689064696042664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution (+/-): 0.1543 % / 4.6909 % ||T1||/||T2|| : 4.4316 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 | | 0.966950 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.196229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5679 % Double Excitation Contribution (+/-): 2.7452 % / 62.6869 % ||T1||/||T2|| : 0.7268 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 | | -0.146087 | | 5 7 | 1 1 | 119 | | 0.548933 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.762411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.117589 Printed all double excitations greater than 0.161780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3657 % Double Excitation Contribution (+/-): 0.3824 % / 4.2519 % ||T1||/||T2|| : 4.5363 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 | | 0.800588 | | 5 7 | 2 1 | 120 | | 0.544304 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.126312 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.072451 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.088395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043055 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= 0.414766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035977 0.978984 2 0.425612 11.581486 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= 0.425612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035929 0.977682 2 0.425260 11.571924 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= 0.425260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035930 0.977706 2 0.425271 11.572219 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.984203555997198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3216 % Double Excitation Contribution (+/-): 0.1539 % / 4.5244 % ||T1||/||T2|| : 4.5139 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 | | 0.967834 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.192282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2742 % Double Excitation Contribution (+/-): 2.7603 % / 62.9655 % ||T1||/||T2|| : 0.7221 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 | | -0.150903 | | 5 7 | 1 1 | 119 | | 0.544026 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.763115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.117088 Printed all double excitations greater than 0.162143 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.035930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037591 1.022905 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037590 1.022879 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.371884677747516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4927 % Double Excitation Contribution (+/-): 0.1536 % / 4.3537 % ||T1||/||T2|| : 4.6029 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 | | 0.968735 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.188143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042461 ******************************************************************************* -------------------------- 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 3 8.50030355D-01 4.01166730D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11795029 2 0.49010402 3 0.85003035 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00401167 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179503057 3.2095910864 2 0.4901051528 13.3364396166 3 0.8001515738 21.7732319017 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.291524488198945 @@ 4 2 -198.919369641094903 @@ 4 3 -198.609323220079887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2096 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 | | -0.006839 | | 3 2 | 1 1 | 25 | | -0.006839 | | 6 7 | 1 1 | 86 | | 0.007297 | | 6 7 | 5 1 | 90 | | -0.003494 | | 7 6 | 1 1 | 71 | | 0.007297 | | 7 6 | 5 1 | 75 | | -0.003494 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.806940 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.569845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0634 % Double Excitation Contribution : 99.9366 % ||T1||/||T2|| : 0.0252 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 | | -0.014015 | | 3 2 | 1 1 | 25 | | -0.014015 | | 6 7 | 1 1 | 86 | | -0.007898 | | 7 6 | 1 1 | 71 | | -0.007898 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.563426 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.798606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.005038 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1649 % Double Excitation Contribution : 99.8351 % ||T1||/||T2|| : 0.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.024837 | | 3 2 | 1 1 | 25 | | -0.024837 | | 6 7 | 1 1 | 86 | | 0.013490 | | 7 6 | 1 1 | 71 | | -0.013490 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.473718 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.473718 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494330 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.008122 Printed all double excitations greater than 0.199835 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= 0.800152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119773 3.259187 2 0.495123 13.472994 3 0.802181 21.828442 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= 0.802181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119706 3.257370 2 0.494941 13.468030 3 0.802106 21.826425 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.607368393090837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 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 | | -0.006908 | | 3 2 | 1 1 | 25 | | -0.006908 | | 6 7 | 1 1 | 86 | | 0.007362 | | 6 7 | 5 1 | 90 | | -0.003492 | | 7 6 | 1 1 | 71 | | 0.007362 | | 7 6 | 5 1 | 75 | | -0.003492 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.806058 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.571014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.003321 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0666 % Double Excitation Contribution : 99.9334 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014397 | | 3 2 | 1 1 | 25 | | -0.014397 | | 6 7 | 1 1 | 86 | | -0.008164 | | 7 6 | 1 1 | 71 | | -0.008164 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.564171 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.797397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.005163 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1811 % Double Excitation Contribution : 99.8189 % ||T1||/||T2|| : 0.0426 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 | | 0.026131 | | 3 2 | 1 1 | 25 | | -0.026131 | | 6 7 | 1 1 | 86 | | 0.014009 | | 7 6 | 1 1 | 71 | | -0.014009 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.474042 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.474042 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.493841 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.493841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.008511 Printed all double excitations greater than 0.199819 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= 0.494941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129079 3.512429 2 0.519321 14.131457 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= 0.519321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128385 3.493544 2 0.517594 14.084440 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= 0.517594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128435 3.494889 2 0.517717 14.087801 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= 0.517717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128431 3.494793 2 0.517708 14.087559 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.891766514029399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 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 | | -0.007220 | | 3 2 | 1 1 | 25 | | -0.007220 | | 6 7 | 1 1 | 86 | | 0.007618 | | 6 7 | 5 1 | 90 | | -0.003490 | | 7 6 | 1 1 | 71 | | 0.007618 | | 7 6 | 5 1 | 75 | | -0.003490 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.802179 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.576099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003421 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0835 % Double Excitation Contribution : 99.9165 % ||T1||/||T2|| : 0.0289 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 | | -0.016273 | | 3 2 | 1 1 | 25 | | -0.016273 | | 6 7 | 1 1 | 86 | | -0.009436 | | 7 6 | 1 1 | 71 | | -0.009436 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.567265 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.791969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.005780 Printed all double excitations greater than 0.199916 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138669 3.773375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138420 3.766611 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138426 3.766776 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 -199.271048312442332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0177 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 | | -0.007546 | | 3 2 | 1 1 | 25 | | -0.007546 | | 6 7 | 1 1 | 86 | | 0.007899 | | 7 6 | 1 1 | 71 | | 0.007899 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.798540 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.580799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.003530 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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= 0.832253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1124277674 3.0593151759 2 0.4056354182 11.0379012142 3 0.7870682397 21.4172162704 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.297047026463247 @@ 4 2 -199.003839375696828 @@ 4 3 -198.622406554192821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1043 % Double Excitation Contribution (+/-): 0.0749 % / 99.8208 % ||T1||/||T2|| : 0.0323 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 | | 0.012631 | | 3 2 | 1 1 | 25 | | -0.012632 | | 6 7 | 1 1 | 86 | | -0.014765 | | 6 7 | 5 1 | 90 | | 0.007226 | | 7 6 | 1 1 | 71 | | 0.014765 | | 7 6 | 5 1 | 75 | | -0.007226 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.840665 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.517024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.006458 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1828 % Double Excitation Contribution (+/-): 0.0886 % / 99.7286 % ||T1||/||T2|| : 0.0428 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 | | 0.024100 | | 3 2 | 1 1 | 25 | | -0.024100 | | 6 7 | 1 1 | 86 | | 0.011217 | | 7 6 | 1 1 | 71 | | -0.011217 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.510565 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.833297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.008550 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0358 % Double Excitation Contribution (+/-): 31.8938 % / 68.0704 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 46 | | 0.004606 | | 3 2 | 7 1 | 31 | | 0.004606 | | 6 7 | 1 1 | 86 | | -0.010931 | | 7 6 | 1 1 | 71 | | -0.010852 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.389210 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383178 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.389239 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381459 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402011 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.403823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003786 Printed all double excitations greater than 0.199964 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= 0.787068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114028 3.102861 2 0.409860 11.152848 3 0.788756 21.463146 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= 0.788756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113969 3.101260 2 0.409705 11.148634 3 0.788694 21.461454 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.620780864424290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution (+/-): 0.0747 % / 99.8198 % ||T1||/||T2|| : 0.0325 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 | | 0.012741 | | 3 2 | 1 1 | 25 | | -0.012741 | | 6 7 | 1 1 | 86 | | -0.014874 | | 6 7 | 5 1 | 90 | | 0.007221 | | 7 6 | 1 1 | 71 | | 0.014874 | | 7 6 | 5 1 | 75 | | -0.007221 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.839388 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.519010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006496 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1899 % Double Excitation Contribution (+/-): 0.0886 % / 99.7215 % ||T1||/||T2|| : 0.0436 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 | | 0.024602 | | 3 2 | 1 1 | 25 | | -0.024601 | | 6 7 | 1 1 | 86 | | 0.011587 | | 7 6 | 1 1 | 71 | | -0.011587 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.512192 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.831736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.008715 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution (+/-): 31.8091 % / 68.1535 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 7 1 | 46 | | 0.004610 | | 3 2 | 7 1 | 31 | | 0.004611 | | 6 7 | 1 1 | 86 | | -0.011242 | | 7 6 | 1 1 | 71 | | -0.011167 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.388645 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383721 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.388685 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.381740 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.401968 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.003868 Printed all double excitations greater than 0.199963 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= 0.409705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125933 3.426807 2 0.439649 11.963469 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= 0.439649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125071 3.403345 2 0.437585 11.907289 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= 0.437585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125130 3.404970 2 0.437728 11.911195 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= 0.437728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125126 3.404857 2 0.437718 11.910922 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.971756453251857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1136 % Double Excitation Contribution (+/-): 0.0733 % / 99.8131 % ||T1||/||T2|| : 0.0337 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 | | 0.013464 | | 3 2 | 1 1 | 25 | | -0.013464 | | 6 7 | 1 1 | 86 | | -0.015546 | | 6 7 | 5 1 | 90 | | 0.007191 | | 7 6 | 1 1 | 71 | | 0.015546 | | 7 6 | 5 1 | 75 | | -0.007191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.831329 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.531298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.006742 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2439 % Double Excitation Contribution (+/-): 0.0889 % / 99.6672 % ||T1||/||T2|| : 0.0494 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 | | 0.028125 | | 3 2 | 1 1 | 25 | | -0.028125 | | 6 7 | 1 1 | 86 | | 0.014145 | | 7 6 | 1 1 | 71 | | -0.014145 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.521993 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.821672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.009877 Printed all double excitations greater than 0.199756 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133563 3.634427 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133350 3.628626 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133355 3.628773 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 -199.276119849825477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1193 % Double Excitation Contribution (+/-): 0.0724 % / 99.8083 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013954 | | 3 2 | 1 1 | 25 | | -0.013954 | | 6 7 | 1 1 | 86 | | -0.015995 | | 6 7 | 5 1 | 90 | | 0.007179 | | 7 6 | 1 1 | 71 | | 0.015995 | | 7 6 | 5 1 | 75 | | -0.007179 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.826438 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.538547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.006908 Printed all double excitations greater than 0.199881 ******************************************************************************* -------------------------- 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= 0.791487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4135482472 11.2532202435 2 0.4842906263 13.1782183008 3 0.5672134372 15.4346627688 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.995926546727560 @@ 5 2 -198.925184167638605 @@ 5 3 -198.842261356709116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0295 % Double Excitation Contribution : 13.9705 % ||T1||/||T2|| : 2.4815 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 | | 0.887890 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.086650 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.219275 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.219275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.185504 Printed all double excitations greater than 0.074754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0666 % Double Excitation Contribution : 99.9334 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.013838 | | 3 7 | 1 1 | 184 | | -0.013838 | | 6 2 | 1 1 | 85 | | 0.008985 | | 7 3 | 1 1 | 100 | | -0.008985 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.690293 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.690293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.005159 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2758 % Double Excitation Contribution : 89.7242 % ||T1||/||T2|| : 0.3384 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 | | 0.115210 | | 5 1 | 1 3 | 57 | | 0.288626 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.640117 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.640117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.064112 Printed all double excitations greater than 0.189446 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= 0.567213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420084 11.431056 2 0.502857 13.683442 3 0.582636 15.854341 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= 0.582636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419684 11.420170 2 0.501686 13.651558 3 0.581660 15.827766 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= 0.581660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419707 11.420801 2 0.501761 13.653605 3 0.581722 15.829463 Converged root to diff. -0.000062 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.827752714089343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9329 % Double Excitation Contribution : 13.0671 % ||T1||/||T2|| : 2.5793 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 | | 0.889669 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.089405 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.207205 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.207205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.186476 Printed all double excitations greater than 0.072297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0801 % Double Excitation Contribution : 99.9199 % ||T1||/||T2|| : 0.0283 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 | | 0.015507 | | 3 7 | 1 1 | 184 | | -0.015507 | | 6 2 | 1 1 | 85 | | 0.009796 | | 7 3 | 1 1 | 100 | | -0.009796 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688873 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.005659 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1488 % Double Excitation Contribution : 90.8512 % ||T1||/||T2|| : 0.3173 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 | | 0.118938 | | 5 1 | 1 3 | 57 | | 0.267406 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.643222 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.643222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.060494 Printed all double excitations greater than 0.190632 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= 0.501761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421721 11.475603 2 0.507682 13.814740 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= 0.507682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421576 11.471662 2 0.507256 13.803131 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= 0.507256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421585 11.471917 2 0.507287 13.803976 Converged root to diff. -0.000031 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.902187990327263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1928 % Double Excitation Contribution : 12.8072 % ||T1||/||T2|| : 2.6092 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 | | 0.890096 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.090224 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.203579 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.203579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.186754 Printed all double excitations greater than 0.071574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0848 % Double Excitation Contribution : 99.9152 % ||T1||/||T2|| : 0.0291 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 | | 0.016053 | | 3 7 | 1 1 | 184 | | -0.016053 | | 6 2 | 1 1 | 85 | | 0.010064 | | 7 3 | 1 1 | 100 | | -0.010064 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.688415 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.688415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005824 Printed all double excitations greater than 0.199915 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423588 11.526414 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423547 11.525312 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.985927350378404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4613 % Double Excitation Contribution : 12.5387 % ||T1||/||T2|| : 2.6411 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 | | 0.890480 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.091052 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.199763 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.199763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.187041 Printed all double excitations greater than 0.070820 ******************************************************************************* -------------------------- 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= 0.286095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0794551193 2.1620837793 2 0.1444646708 3.9310836608 3 0.1456999696 3.9646978521 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.330019674588698 @@ 5 2 -199.265010123150404 @@ 5 3 -199.263774824313600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4350 % Double Excitation Contribution (+/-): 0.1125 % / 0.4524 % ||T1||/||T2|| : 13.2666 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 | | 0.986819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003093 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008783 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008340 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010043 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008697 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004688 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005529 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005796 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008079 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003681 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008079 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003681 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010538 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005344 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007351 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004624 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004624 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006904 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003710 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010236 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011689 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005146 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005057 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005025 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003280 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003400 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003930 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003371 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003014 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003291 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003605 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004546 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006804 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006804 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003291 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003605 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004546 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004148 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010247 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005199 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003340 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004260 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003168 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003949 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003337 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005199 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003340 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004260 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003168 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003949 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003337 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003450 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003397 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003476 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004189 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005517 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003884 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004908 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003882 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004964 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003604 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003216 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003931 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004035 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007197 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004189 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005517 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003884 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004908 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003882 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004964 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003604 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003476 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003216 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004035 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007197 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003931 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007677 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003535 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004713 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003656 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009295 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003528 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003133 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013792 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003938 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004121 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007677 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003535 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004713 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003656 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009295 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003528 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003133 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013792 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003938 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1331 % Double Excitation Contribution (+/-): 0.0703 % / 99.7966 % ||T1||/||T2|| : 0.0365 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 | | 0.018909 | | 3 7 | 1 1 | 184 | | -0.018909 | | 6 2 | 1 1 | 85 | | -0.012793 | | 7 3 | 1 1 | 100 | | 0.012793 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697955 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.007297 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7058 % Double Excitation Contribution (+/-): 0.0698 % / 99.2245 % ||T1||/||T2|| : 0.0843 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 | | -0.018197 | | 3 7 | 1 1 | 184 | | -0.018197 | | 5 1 | 1 3 | 57 | | -0.074854 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695922 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.016802 Printed all double excitations greater than 0.199293 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= 0.145700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079628 2.166775 2 0.147852 4.023248 3 0.149075 4.056535 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= 0.149075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079624 2.166693 2 0.147773 4.021097 3 0.148996 4.054391 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 -199.260478651676635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4398 % Double Excitation Contribution (+/-): 0.1123 % / 0.4479 % ||T1||/||T2|| : 13.3232 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 | | 0.986832 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008760 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008318 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010026 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008687 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004681 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005526 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005793 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008074 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008074 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010525 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005333 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007331 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003425 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004610 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004610 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006894 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003704 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010211 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011676 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005142 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005053 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005022 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003278 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003390 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003923 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003366 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003011 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003270 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003593 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004532 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006791 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006791 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003270 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003593 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004532 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004154 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010223 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005205 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003329 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004261 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003164 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003955 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005205 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003329 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004261 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003164 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003955 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003402 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004170 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005514 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003874 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004916 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003876 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004972 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003599 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003926 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004030 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007179 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004170 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005514 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003874 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004916 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003876 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004972 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003599 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004030 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007179 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003926 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007652 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003532 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004701 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003649 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009263 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003518 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003127 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013134 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003859 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004116 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007652 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003532 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004701 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003649 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009263 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003518 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003127 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013134 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003859 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1362 % Double Excitation Contribution (+/-): 0.0699 % / 99.7939 % ||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 6 | 1 1 | 169 | | 0.019200 | | 3 7 | 1 1 | 184 | | -0.019200 | | 6 2 | 1 1 | 85 | | -0.012936 | | 7 3 | 1 1 | 100 | | 0.012936 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697911 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.007380 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6614 % Double Excitation Contribution (+/-): 0.0694 % / 99.2692 % ||T1||/||T2|| : 0.0816 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 | | -0.018524 | | 3 7 | 1 1 | 184 | | -0.018524 | | 5 1 | 1 3 | 57 | | -0.071663 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696044 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.016266 Printed all double excitations greater than 0.199337 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= 0.147773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079626 2.166724 2 0.147803 4.021928 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.261671671824132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4398 % Double Excitation Contribution (+/-): 0.1123 % / 0.4479 % ||T1||/||T2|| : 13.3232 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 | | 0.986832 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008760 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008318 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010026 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008687 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004681 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005526 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005793 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008074 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008074 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010525 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005333 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007331 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003425 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004610 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004610 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006894 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003704 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010211 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011676 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005142 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005053 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005022 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003278 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003390 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003923 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003366 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003011 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003270 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003593 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004532 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003883 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006791 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003883 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006791 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003270 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003593 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004532 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004154 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010223 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005205 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003329 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004261 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003164 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003955 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005205 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003329 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004261 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003164 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003955 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003402 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004170 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005514 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003874 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004916 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003876 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004972 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003599 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003926 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004030 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007179 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004170 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005514 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003874 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004916 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003876 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004972 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003599 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004030 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007179 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003926 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007652 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003532 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004701 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003649 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009263 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003978 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003518 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003127 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013134 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003859 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004116 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007652 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003532 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004701 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003649 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009263 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003978 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003518 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003127 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013134 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003859 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1362 % Double Excitation Contribution (+/-): 0.0699 % / 99.7939 % ||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 6 | 1 1 | 169 | | 0.019200 | | 3 7 | 1 1 | 184 | | -0.019200 | | 6 2 | 1 1 | 85 | | -0.012936 | | 7 3 | 1 1 | 100 | | 0.012936 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.697911 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.697911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.007380 Printed all double excitations greater than 0.199864 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079704 2.168869 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.329770335996784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4404 % Double Excitation Contribution (+/-): 0.1122 % / 0.4474 % ||T1||/||T2|| : 13.3307 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 | | 0.986833 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003092 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008752 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008310 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010020 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008684 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004678 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | 0.005524 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005792 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.008069 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003686 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.008069 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003686 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010519 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005330 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007319 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003424 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004603 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004603 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006889 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003702 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010203 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011672 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005139 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.005052 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005021 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003277 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003383 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003919 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003363 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.003008 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003262 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003588 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004526 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003882 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006789 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003882 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006789 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003262 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003588 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004526 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004155 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010212 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005204 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003325 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004260 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003163 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003957 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003338 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005204 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003325 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004260 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003163 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003957 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003338 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003452 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003404 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003477 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004163 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005512 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003870 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004918 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003874 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004975 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003597 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003214 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.004016 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003925 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004026 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.007175 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004163 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005512 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003870 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004918 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003874 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004975 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003597 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003477 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003214 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.004016 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004026 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.007175 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003925 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007641 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003531 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004698 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003648 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009249 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003977 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003514 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003126 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013111 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003847 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.004113 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007641 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003531 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004698 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003648 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009249 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003977 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003514 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003126 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013111 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003847 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.004113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002992 ******************************************************************************* -------------------------- 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= 0.713547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0811170735 2.2073078529 2 0.4623109462 12.5801207815 3 0.7101566485 19.3243454111 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.328357720416648 @@ 6 2 -198.947163847710897 @@ 6 3 -198.699318145429942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8640 % Double Excitation Contribution : 33.1360 % ||T1||/||T2|| : 1.4205 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 | | 0.812366 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.550021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163541 Printed all double excitations greater than 0.115128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2303 % Double Excitation Contribution : 71.7697 % ||T1||/||T2|| : 0.6272 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 | | 0.514532 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.802761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.106264 Printed all double excitations greater than 0.169434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3462 % Double Excitation Contribution : 10.6538 % ||T1||/||T2|| : 2.8959 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 | | 0.923514 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.210533 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.110826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189046 Printed all double excitations greater than 0.065280 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= 0.710157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081151 2.208236 2 0.462425 12.583212 3 0.710160 19.324425 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.699315224524781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8775 % Double Excitation Contribution : 33.1225 % ||T1||/||T2|| : 1.4209 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 | | 0.812449 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.549896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.163557 Printed all double excitations greater than 0.115104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2224 % Double Excitation Contribution : 71.7776 % ||T1||/||T2|| : 0.6271 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 | | 0.514449 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.802799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.106250 Printed all double excitations greater than 0.169443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3511 % Double Excitation Contribution : 10.6489 % ||T1||/||T2|| : 2.8967 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 | | 0.923546 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.210469 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.110816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189051 Printed all double excitations greater than 0.065265 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= 0.462425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083463 2.271157 2 0.470215 12.795206 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= 0.470215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083393 2.269236 2 0.469990 12.789075 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= 0.469990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083395 2.269291 2 0.469997 12.789256 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.939478260682620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7744 % Double Excitation Contribution : 32.2256 % ||T1||/||T2|| : 1.4502 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 | | 0.817930 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.541830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.164650 Printed all double excitations greater than 0.113535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7306 % Double Excitation Contribution : 72.2694 % ||T1||/||T2|| : 0.6194 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 | | 0.509046 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.805014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.105320 Printed all double excitations greater than 0.170023 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086523 2.354419 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086498 2.353740 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.322976451061322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9309 % Double Excitation Contribution : 31.0691 % ||T1||/||T2|| : 1.4895 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 | | 0.824940 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.531247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.166049 Printed all double excitations greater than 0.111479 ******************************************************************************* -------------------------- 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= 0.694485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0773796654 2.1056078060 2 0.3731943622 10.1551351742 3 0.6909386120 18.8013960355 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.332095128483900 @@ 6 2 -199.036280431732706 @@ 6 3 -198.718536181953596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5514 % Double Excitation Contribution (+/-): 0.1161 % / 8.3325 % ||T1||/||T2|| : 3.2919 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 | | 0.948945 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.274066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1640 % Double Excitation Contribution (+/-): 1.7625 % / 46.0735 % ||T1||/||T2|| : 1.0443 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 | | 0.690796 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.646045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.144449 Printed all double excitations greater than 0.138327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5089 % Double Excitation Contribution (+/-): 0.5722 % / 2.9188 % ||T1||/||T2|| : 5.2578 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 | | 0.940224 | | 5 2 | 2 1 | 47 | | 0.253925 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.099746 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.048775 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050743 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.075310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 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= 0.690939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077409 2.106410 2 0.373327 10.158750 3 0.690941 18.801457 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.718533928185138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5573 % Double Excitation Contribution (+/-): 0.1161 % / 8.3266 % ||T1||/||T2|| : 3.2931 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 | | 0.948975 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.273962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191371 Printed all double excitations greater than 0.058113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1520 % Double Excitation Contribution (+/-): 1.7628 % / 46.0852 % ||T1||/||T2|| : 1.0440 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 | | 0.690691 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.646123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.144433 Printed all double excitations greater than 0.138345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution (+/-): 0.5718 % / 2.9176 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.940242 | | 5 2 | 2 1 | 47 | | 0.253893 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.099714 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.048766 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050718 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.075300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 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= 0.373327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079698 2.168693 2 0.384068 10.451025 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= 0.384068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079625 2.166697 2 0.383739 10.442074 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= 0.383739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079626 2.166735 2 0.383749 10.442338 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -199.025725928683272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0023 % Double Excitation Contribution (+/-): 0.1161 % / 7.8816 % ||T1||/||T2|| : 3.3917 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 | | 0.951348 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.265955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.056560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2863 % Double Excitation Contribution (+/-): 1.7805 % / 46.9332 % ||T1||/||T2|| : 1.0261 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 | | -0.149580 | | 5 2 | 1 1 | 46 | | 0.682597 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.651533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.143229 Printed all double excitations greater than 0.139590 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081539 2.218786 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081538 2.218769 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 -199.327936546545743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3439 % Double Excitation Contribution (+/-): 0.1162 % / 7.5399 % ||T1||/||T2|| : 3.4730 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 | | 0.953159 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.259640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192192 Printed all double excitations greater than 0.055339 ******************************************************************************* -------------------------- 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= 0.713547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0811170735 2.2073078529 2 0.4623109462 12.5801207815 3 0.7101566485 19.3243454111 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.328357720416676 @@ 7 2 -198.947163847710925 @@ 7 3 -198.699318145429942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8640 % Double Excitation Contribution : 33.1360 % ||T1||/||T2|| : 1.4205 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 | | 0.812366 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.550021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.163541 Printed all double excitations greater than 0.115128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2303 % Double Excitation Contribution : 71.7697 % ||T1||/||T2|| : 0.6272 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 | | 0.514532 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.802761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.106264 Printed all double excitations greater than 0.169434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3462 % Double Excitation Contribution : 10.6538 % ||T1||/||T2|| : 2.8959 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 | | 0.923514 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.210533 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.110826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189046 Printed all double excitations greater than 0.065280 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= 0.710157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081151 2.208236 2 0.462425 12.583212 3 0.710160 19.324425 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.699315224524810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8775 % Double Excitation Contribution : 33.1225 % ||T1||/||T2|| : 1.4209 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 | | 0.812449 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.549896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.163557 Printed all double excitations greater than 0.115104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2224 % Double Excitation Contribution : 71.7776 % ||T1||/||T2|| : 0.6271 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 | | 0.514449 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.802799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.106250 Printed all double excitations greater than 0.169443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3511 % Double Excitation Contribution : 10.6489 % ||T1||/||T2|| : 2.8967 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 | | 0.923546 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.210469 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.110816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189051 Printed all double excitations greater than 0.065265 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= 0.462425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083463 2.271157 2 0.470215 12.795206 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= 0.470215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083393 2.269236 2 0.469990 12.789075 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= 0.469990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083395 2.269291 2 0.469997 12.789256 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.939478260682620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7744 % Double Excitation Contribution : 32.2256 % ||T1||/||T2|| : 1.4502 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 | | 0.817930 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.541830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.164650 Printed all double excitations greater than 0.113535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7306 % Double Excitation Contribution : 72.2694 % ||T1||/||T2|| : 0.6194 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 | | 0.509046 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.805014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.105320 Printed all double excitations greater than 0.170023 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086523 2.354419 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086498 2.353740 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.322976451061351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9309 % Double Excitation Contribution : 31.0691 % ||T1||/||T2|| : 1.4895 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 | | 0.824940 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.531247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.166049 Printed all double excitations greater than 0.111479 ******************************************************************************* -------------------------- 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= 0.694485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0773796654 2.1056078060 2 0.3731943622 10.1551351742 3 0.6909386120 18.8013960355 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.332095128483928 @@ 7 2 -199.036280431732678 @@ 7 3 -198.718536181953624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5514 % Double Excitation Contribution (+/-): 0.1161 % / 8.3325 % ||T1||/||T2|| : 3.2919 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 | | 0.948945 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.274066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1640 % Double Excitation Contribution (+/-): 1.7625 % / 46.0735 % ||T1||/||T2|| : 1.0443 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 | | 0.690796 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.646045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.144449 Printed all double excitations greater than 0.138327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5089 % Double Excitation Contribution (+/-): 0.5722 % / 2.9188 % ||T1||/||T2|| : 5.2578 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 | | 0.940224 | | 5 3 | 2 1 | 55 | | 0.253925 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.099746 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.048775 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050743 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.075310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 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= 0.690939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077409 2.106410 2 0.373327 10.158750 3 0.690941 18.801457 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.718533928185138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5573 % Double Excitation Contribution (+/-): 0.1161 % / 8.3266 % ||T1||/||T2|| : 3.2931 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 | | 0.948975 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.273962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191371 Printed all double excitations greater than 0.058113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1520 % Double Excitation Contribution (+/-): 1.7628 % / 46.0852 % ||T1||/||T2|| : 1.0440 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 | | 0.690691 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.646123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.144433 Printed all double excitations greater than 0.138345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5106 % Double Excitation Contribution (+/-): 0.5718 % / 2.9176 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.940242 | | 5 3 | 2 1 | 55 | | 0.253893 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.099714 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.048766 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050718 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.075300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 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= 0.373327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079698 2.168693 2 0.384068 10.451025 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= 0.384068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079625 2.166697 2 0.383739 10.442074 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= 0.383739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079626 2.166735 2 0.383749 10.442338 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -199.025725928683272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0023 % Double Excitation Contribution (+/-): 0.1161 % / 7.8816 % ||T1||/||T2|| : 3.3917 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 | | 0.951348 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.265955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.056560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2863 % Double Excitation Contribution (+/-): 1.7805 % / 46.9332 % ||T1||/||T2|| : 1.0261 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 | | -0.149580 | | 5 3 | 1 1 | 54 | | 0.682597 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.651533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.143229 Printed all double excitations greater than 0.139590 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081539 2.218786 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081538 2.218769 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 -199.327936546545772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3439 % Double Excitation Contribution (+/-): 0.1162 % / 7.5399 % ||T1||/||T2|| : 3.4730 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 | | 0.953159 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.259640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192192 Printed all double excitations greater than 0.055339 ******************************************************************************* -------------------------- 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= 0.809298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283835578 3.4934943184 2 0.4826595850 13.1338354112 3 0.7922247836 21.5575329665 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.281091236080755 @@ 8 2 -198.926815208870522 @@ 8 3 -198.617250010337813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0298 % Double Excitation Contribution : 99.9702 % ||T1||/||T2|| : 0.0173 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 | | 0.008735 | | 3 6 | 1 1 | 71 | | -0.008735 | | 6 3 | 1 1 | 40 | | -0.006101 | | 7 2 | 1 1 | 25 | | 0.006101 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698723 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.003452 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0654 % Double Excitation Contribution : 99.9346 % ||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 | | 0.013690 | | 3 6 | 1 1 | 71 | | 0.013690 | | 6 3 | 1 1 | 40 | | 0.008904 | | 7 2 | 1 1 | 25 | | 0.008904 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690426 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.005114 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5821 % Double Excitation Contribution : 98.4179 % ||T1||/||T2|| : 0.1268 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 | | -0.086688 | | 3 6 | 1 1 | 71 | | -0.086686 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.375706 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.565032 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.375707 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.565031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.025156 Printed all double excitations greater than 0.198412 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= 0.792225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128916 3.507978 2 0.484224 13.176393 3 0.792909 21.576162 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= 0.792909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128895 3.507400 2 0.484161 13.174686 3 0.792882 21.575417 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.616592779797031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0300 % Double Excitation Contribution : 99.9700 % ||T1||/||T2|| : 0.0173 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 | | 0.008765 | | 3 6 | 1 1 | 71 | | -0.008765 | | 6 3 | 1 1 | 40 | | -0.006122 | | 7 2 | 1 1 | 25 | | 0.006122 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698718 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.003461 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0665 % Double Excitation Contribution : 99.9335 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.013833 | | 3 6 | 1 1 | 71 | | 0.013833 | | 6 3 | 1 1 | 40 | | 0.008974 | | 7 2 | 1 1 | 25 | | 0.008974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690299 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.005157 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7540 % Double Excitation Contribution : 98.2460 % ||T1||/||T2|| : 0.1336 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 | | -0.091331 | | 3 6 | 1 1 | 71 | | -0.091332 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.376025 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.563980 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.376025 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.563981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.026488 Printed all double excitations greater than 0.198238 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= 0.484161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137825 3.750421 2 0.508940 13.848953 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= 0.508940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137153 3.732135 2 0.507165 13.800661 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= 0.507165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137202 3.733451 2 0.507293 13.804150 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= 0.507293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137198 3.733356 2 0.507284 13.803896 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.902190931933347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0319 % Double Excitation Contribution : 99.9681 % ||T1||/||T2|| : 0.0179 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 | | 0.009176 | | 3 6 | 1 1 | 71 | | -0.009176 | | 6 3 | 1 1 | 40 | | -0.006308 | | 7 2 | 1 1 | 25 | | 0.006308 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698597 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003574 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0848 % Double Excitation Contribution : 99.9152 % ||T1||/||T2|| : 0.0291 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 | | 0.016059 | | 3 6 | 1 1 | 71 | | 0.016059 | | 6 3 | 1 1 | 40 | | 0.010063 | | 7 2 | 1 1 | 25 | | 0.010063 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688415 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005825 Printed all double excitations greater than 0.199915 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146549 3.987795 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146329 3.981816 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146334 3.981957 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.263140555896229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0341 % Double Excitation Contribution : 99.9659 % ||T1||/||T2|| : 0.0185 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 | | 0.009591 | | 3 6 | 1 1 | 71 | | -0.009591 | | 6 3 | 1 1 | 40 | | -0.006516 | | 7 2 | 1 1 | 25 | | 0.006516 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.698487 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.698487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.003693 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.791617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304893669 3.5507962973 2 0.3932073062 10.6997150831 3 0.7748702147 21.0852911248 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.278985427039771 @@ 8 2 -199.016267487715481 @@ 8 3 -198.634604579222753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1200 % Double Excitation Contribution (+/-): 0.0722 % / 99.8078 % ||T1||/||T2|| : 0.0347 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 | | -0.017588 | | 3 6 | 1 1 | 71 | | -0.017588 | | 6 3 | 1 1 | 40 | | 0.012156 | | 7 2 | 1 1 | 25 | | 0.012156 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698165 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.006927 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1709 % Double Excitation Contribution (+/-): 0.0911 % / 99.7380 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.020782 | | 3 6 | 1 1 | 71 | | 0.020782 | | 6 3 | 1 1 | 40 | | -0.014515 | | 7 2 | 1 1 | 25 | | 0.014515 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690365 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008268 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8697 % Double Excitation Contribution (+/-): 1.0833 % / 92.0470 % ||T1||/||T2|| : 0.2716 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 | | -0.178946 | | 3 6 | 1 1 | 71 | | -0.178946 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.365025 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.544727 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.365024 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.544730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.052420 Printed all double excitations greater than 0.193008 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= 0.774870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131005 3.564833 2 0.394802 10.743110 3 0.775537 21.103424 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= 0.775537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130985 3.564279 2 0.394739 10.741389 3 0.775512 21.102756 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.633962744549621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1205 % Double Excitation Contribution (+/-): 0.0722 % / 99.8073 % ||T1||/||T2|| : 0.0347 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 | | -0.017639 | | 3 6 | 1 1 | 71 | | -0.017639 | | 6 3 | 1 1 | 40 | | 0.012187 | | 7 2 | 1 1 | 25 | | 0.012187 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698160 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.006943 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1735 % Double Excitation Contribution (+/-): 0.0911 % / 99.7354 % ||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 7 | 1 1 | 86 | | -0.020986 | | 3 6 | 1 1 | 71 | | 0.020986 | | 6 3 | 1 1 | 40 | | -0.014628 | | 7 2 | 1 1 | 25 | | 0.014628 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690234 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.008329 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4759 % Double Excitation Contribution (+/-): 1.0758 % / 91.4483 % ||T1||/||T2|| : 0.2843 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 | | -0.186741 | | 3 6 | 1 1 | 71 | | -0.186741 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.364341 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.542479 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.364339 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.542483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.054684 Printed all double excitations greater than 0.192379 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= 0.394739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141711 3.856159 2 0.425645 11.582385 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= 0.425645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140905 3.834217 2 0.423461 11.522954 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= 0.423461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140962 3.835771 2 0.423616 11.527191 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= 0.423616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140958 3.835660 2 0.423605 11.526888 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.985869455288054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1300 % Double Excitation Contribution (+/-): 0.0707 % / 99.7993 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.018609 | | 3 6 | 1 1 | 71 | | -0.018609 | | 6 3 | 1 1 | 40 | | 0.012632 | | 7 2 | 1 1 | 25 | | 0.012632 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698000 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.007210 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2281 % Double Excitation Contribution (+/-): 0.0914 % / 99.6805 % ||T1||/||T2|| : 0.0478 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 | | -0.025041 | | 3 6 | 1 1 | 71 | | 0.025041 | | 6 3 | 1 1 | 40 | | -0.016782 | | 7 2 | 1 1 | 25 | | 0.016782 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687837 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.009551 Printed all double excitations greater than 0.199772 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147963 4.026270 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147799 4.021810 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147803 4.021915 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 -199.261672144472612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1363 % Double Excitation Contribution (+/-): 0.0699 % / 99.7938 % ||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 | | -0.019212 | | 3 6 | 1 1 | 71 | | -0.019212 | | 6 3 | 1 1 | 40 | | 0.012939 | | 7 2 | 1 1 | 25 | | 0.012939 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.697909 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.697909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.007383 Printed all double excitations greater than 0.199864 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6900720290 Total MP2 energy: -199.3758623261 Total CC2 energy: -199.3929848716 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8112097 | 22.07414 | 178039.939 | 89.85 | | ^1Ag | 2 | 0.8227290 | 22.38760 | 180568.152 | 86.93 | | ^1Ag | 3 | 0.8518387 | 23.17971 | 186956.980 | 94.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7780468 | 21.17173 | 170761.539 | 96.90 | | ^3Ag | 2 | 0.8001261 | 21.77254 | 175607.389 | 95.91 | | ^3Ag | 3 | 0.8163553 | 22.21416 | 179169.273 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0775295 | 2.10969 | 17015.768 | 92.19 | | ^1B3u | 2 | 0.7107301 | 19.33995 | 155987.222 | 87.17 | | ^1B3u | 3 | 0.7467052 | 20.31888 | 163882.850 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0439633 | 1.19630 | 9648.821 | 98.05 | | ^3B3u | 2 | 0.6997111 | 19.04011 | 153568.844 | 95.50 | | ^3B3u | 3 | 0.7281426 | 19.81377 | 159808.826 | 96.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0775295 | 2.10969 | 17015.768 | 92.19 | | ^1B2u | 2 | 0.7107301 | 19.33995 | 155987.222 | 87.17 | | ^1B2u | 3 | 0.7467052 | 20.31888 | 163882.850 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0439633 | 1.19630 | 9648.821 | 98.05 | | ^3B2u | 2 | 0.6997111 | 19.04011 | 153568.844 | 95.50 | | ^3B2u | 3 | 0.7281426 | 19.81377 | 159808.826 | 96.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8112101 | 22.07415 | 178040.037 | 89.30 | | ^1B1g | 2 | 0.8121260 | 22.09907 | 178241.058 | 89.56 | | ^1B1g | 3 | 0.8924075 | 24.28364 | 195860.809 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8001269 | 21.77256 | 175607.551 | 95.91 | | ^3B1g | 2 | 0.8119778 | 22.09504 | 178208.524 | 95.25 | | ^3B1g | 3 | 0.8797392 | 23.93892 | 193080.425 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4489356 | 12.21616 | 98529.981 | 96.33 | | ^1B1u | 2 | 0.7676329 | 20.88835 | 168475.952 | 91.04 | | ^1B1u | 3 | 0.8103530 | 22.05083 | 177851.915 | 89.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0838335 | 2.28123 | 18399.334 | 99.51 | | ^3B1u | 2 | 0.7383129 | 20.09052 | 162040.955 | 96.93 | | ^3B1u | 3 | 0.7568088 | 20.59381 | 166100.326 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1281635 | 3.48751 | 28128.641 | 90.74 | | ^1B2g | 2 | 0.6678320 | 18.17263 | 146572.182 | 90.51 | | ^1B2g | 3 | 0.7842998 | 21.34188 | 172133.900 | 89.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1034769 | 2.81575 | 22710.563 | 97.83 | | ^3B2g | 2 | 0.6568372 | 17.87345 | 144159.112 | 96.24 | | ^3B2g | 3 | 0.7745341 | 21.07614 | 169990.574 | 95.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1281635 | 3.48751 | 28128.641 | 90.74 | | ^1B3g | 2 | 0.6678320 | 18.17263 | 146572.182 | 90.51 | | ^1B3g | 3 | 0.7842998 | 21.34188 | 172133.900 | 89.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1034769 | 2.81575 | 22710.563 | 97.83 | | ^3B3g | 2 | 0.6568372 | 17.87345 | 144159.112 | 96.24 | | ^3B3g | 3 | 0.7745341 | 21.07614 | 169990.574 | 95.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7676328 | 20.88835 | 168475.915 | 91.04 | | ^1Au | 2 | 0.7688631 | 20.92183 | 168745.940 | 91.19 | | ^1Au | 3 | 0.9346701 | 25.43367 | 205136.363 | 90.65 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7568073 | 20.59377 | 166100.003 | 96.43 | | ^3Au | 2 | 0.7689914 | 20.92532 | 168774.109 | 96.07 | | ^3Au | 3 | 0.9242219 | 25.14936 | 202843.270 | 95.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5817752146 2 ^1Ag -198.5702558272 3 ^1Ag -198.5411461858 1 ^3Ag -198.6149380466 2 ^3Ag -198.5928587270 3 ^3Ag -198.5766295911 1 ^1B3u -199.3154553270 2 ^1B3u -198.6822547844 3 ^1B3u -198.6462796571 1 ^3B3u -199.3490216091 2 ^3B3u -198.6932737286 3 ^3B3u -198.6648422768 1 ^1B2u -199.3154553270 2 ^1B2u -198.6822547844 3 ^1B2u -198.6462796571 1 ^3B2u -199.3490216091 2 ^3B2u -198.6932737286 3 ^3B2u -198.6648422768 1 ^1B1g -198.5817747693 2 ^1B1g -198.5808588495 3 ^1B1g -198.5005773561 1 ^3B1g -198.5928579885 2 ^3B1g -198.5810070848 3 ^3B1g -198.5132457153 1 ^1B1u -198.9440492409 2 ^1B1u -198.6253519433 3 ^1B1u -198.5826319161 1 ^3B1u -199.3091513381 2 ^3B1u -198.6546719478 3 ^3B1u -198.6361760940 1 ^1B2g -199.2648213497 2 ^1B2g -198.7251528665 3 ^1B2g -198.6086851081 1 ^3B2g -199.2895079311 2 ^3B2g -198.7361476226 3 ^3B2g -198.6184508201 1 ^1B3g -199.2648213497 2 ^1B3g -198.7251528665 3 ^1B3g -198.6086851081 1 ^3B3g -199.2895079306 2 ^3B3g -198.7361476225 3 ^3B3g -198.6184508193 1 ^1Au -198.6253521143 2 ^1Au -198.6241217902 3 ^1Au -198.4583148206 1 ^3Au -198.6361775633 2 ^3Au -198.6239934413 3 ^3Au -198.4687629220 Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3929848716 Total CCSD energy: -199.3745800299 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2775249 | 7.55184 | 60909.666 | 0.11 | | ^1Ag | 2 | 0.2798221 | 7.61435 | 61413.851 | 0.13 | | ^1Ag | 3 | 0.6294720 | 17.12880 | 138153.137 | 15.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7929010 | 21.57593 | 174021.662 | 97.71 | | ^3Ag | 2 | 0.8069754 | 21.95892 | 177110.636 | 97.72 | | ^3Ag | 3 | 0.8322561 | 22.64684 | 182659.089 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0665675 | 1.81139 | 14609.868 | 86.41 | | ^1B3u | 2 | 0.6340039 | 17.25212 | 139147.771 | 13.20 | | ^1B3u | 3 | 0.7605851 | 20.69657 | 166929.143 | 93.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0379674 | 1.03315 | 8332.892 | 97.17 | | ^3B3u | 2 | 0.5642036 | 15.35276 | 123828.387 | 27.12 | | ^3B3u | 3 | 0.7278883 | 19.80685 | 159753.021 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0665675 | 1.81139 | 14609.868 | 86.41 | | ^1B2u | 2 | 0.6340039 | 17.25212 | 139147.771 | 13.20 | | ^1B2u | 3 | 0.7605851 | 20.69657 | 166929.143 | 93.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0379674 | 1.03315 | 8332.892 | 97.17 | | ^3B2u | 2 | 0.5642036 | 15.35276 | 123828.387 | 27.12 | | ^3B2u | 3 | 0.7278883 | 19.80685 | 159753.021 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2775248 | 7.55183 | 60909.651 | 0.06 | | ^1B1g | 2 | 0.7629485 | 20.76089 | 167447.847 | 1.36 | | ^1B1g | 3 | 0.8547479 | 23.25887 | 187595.471 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2742755 | 7.46342 | 60196.514 | 0.21 | | ^3B1g | 2 | 0.6809815 | 18.53045 | 149458.164 | 1.95 | | ^3B1g | 3 | 0.8322534 | 22.64677 | 182658.516 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4469060 | 12.16093 | 98084.539 | 93.11 | | ^1B1u | 2 | 0.7542421 | 20.52397 | 165537.014 | 2.93 | | ^1B1u | 3 | 0.7914868 | 21.53745 | 173711.269 | 8.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0611256 | 1.66331 | 13415.517 | 99.51 | | ^3B1u | 2 | 0.2850937 | 7.75779 | 62570.825 | 0.25 | | ^3B1u | 3 | 0.2860946 | 7.78503 | 62790.513 | 0.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1054193 | 2.86861 | 23136.870 | 81.07 | | ^1B2g | 2 | 0.5937564 | 16.15693 | 130314.460 | 18.80 | | ^1B2g | 3 | 0.7135465 | 19.41659 | 156605.357 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0914195 | 2.48765 | 20064.256 | 96.05 | | ^3B2g | 2 | 0.5155052 | 14.02761 | 113140.312 | 37.18 | | ^3B2g | 3 | 0.6944846 | 18.89789 | 152421.744 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1054193 | 2.86861 | 23136.870 | 81.07 | | ^1B3g | 2 | 0.5937564 | 16.15693 | 130314.460 | 18.80 | | ^1B3g | 3 | 0.7135465 | 19.41659 | 156605.357 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0914195 | 2.48765 | 20064.256 | 96.05 | | ^3B3g | 2 | 0.5155052 | 14.02761 | 113140.312 | 37.18 | | ^3B3g | 3 | 0.6944846 | 18.89789 | 152421.744 | 97.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2836044 | 7.71727 | 62243.974 | 0.06 | | ^1Au | 2 | 0.7542421 | 20.52397 | 165537.008 | 2.93 | | ^1Au | 3 | 0.8092979 | 22.02212 | 177620.354 | 92.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2850938 | 7.75780 | 62570.851 | 0.25 | | ^3Au | 2 | 0.6703702 | 18.24170 | 147129.255 | 2.33 | | ^3Au | 3 | 0.7916173 | 21.54100 | 173739.921 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0970551709 2 ^1Ag -199.0947579321 3 ^1Ag -198.7451080159 1 ^3Ag -198.5816789888 2 ^3Ag -198.5676045858 3 ^3Ag -198.5423239765 1 ^1B3u -199.3080125708 2 ^1B3u -198.7405761286 3 ^1B3u -198.6139948861 1 ^3B3u -199.3366125822 2 ^3B3u -198.8103763804 3 ^3B3u -198.6466917038 1 ^1B2u -199.3080125708 2 ^1B2u -198.7405761286 3 ^1B2u -198.6139948861 1 ^3B2u -199.3366125822 2 ^3B2u -198.8103763804 3 ^3B2u -198.6466917038 1 ^1B1g -199.0970552363 2 ^1B1g -198.6116314934 3 ^1B1g -198.5198321645 1 ^3B1g -199.1003045270 2 ^3B1g -198.6935985236 3 ^3B1g -198.5423265876 1 ^1B1u -198.9276739821 2 ^1B1u -198.6203378919 3 ^1B1u -198.5830932454 1 ^3B1u -199.3134544360 2 ^3B1u -199.0894863717 3 ^3B1u -199.0884853981 1 ^1B2g -199.2691606939 2 ^1B2g -198.7808236545 3 ^1B2g -198.6610335138 1 ^3B2g -199.2831605535 2 ^3B2g -198.8590748336 3 ^3B2g -198.6800954569 1 ^1B3g -199.2691606939 2 ^1B3g -198.7808236545 3 ^1B3g -198.6610335138 1 ^3B3g -199.2831605535 2 ^3B3g -198.8590748336 3 ^3B3g -198.6800954569 1 ^1Au -199.0909756154 2 ^1Au -198.6203379200 3 ^1Au -198.5652821427 1 ^3Au -199.0894862528 2 ^3Au -198.7042098118 3 ^3Au -198.5829626936 Total SCF energy: -198.6900720290 Total RSTAR energy: -199.3745800299 Total CC3 energy: -199.4094747939 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1384280 | 3.76682 | 30381.432 | 0.06 | | ^1Ag | 2 | 0.1420907 | 3.86649 | 31185.310 | 0.08 | | ^1Ag | 3 | 0.5018180 | 13.65516 | 110136.311 | 7.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7843240 | 21.34254 | 172139.210 | 73.57 | | ^3Ag | 2 | 0.7929111 | 21.57621 | 174023.879 | 82.71 | | ^3Ag | 3 | 0.8049060 | 21.90261 | 176656.449 | 93.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0592420 | 1.61206 | 13002.110 | 78.99 | | ^1B3u | 2 | 0.5006936 | 13.62457 | 109889.550 | 17.87 | | ^1B3u | 3 | 0.7550397 | 20.54568 | 165712.061 | 86.30 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0375901 | 1.02288 | 8250.077 | 95.49 | | ^3B3u | 2 | 0.4252712 | 11.57222 | 93336.247 | 34.27 | | ^3B3u | 3 | 0.7204101 | 19.60336 | 158111.739 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0592420 | 1.61206 | 13002.110 | 78.99 | | ^1B2u | 2 | 0.5006936 | 13.62457 | 109889.550 | 17.87 | | ^1B2u | 3 | 0.7550397 | 20.54568 | 165712.061 | 86.30 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0375901 | 1.02288 | 8250.077 | 95.49 | | ^3B2u | 2 | 0.4252712 | 11.57222 | 93336.247 | 34.27 | | ^3B2u | 3 | 0.7204101 | 19.60336 | 158111.739 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1384265 | 3.76678 | 30381.101 | 0.03 | | ^1B1g | 2 | 0.5177083 | 14.08756 | 113623.833 | 0.08 | | ^1B1g | 3 | 0.8021064 | 21.82643 | 176042.005 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1333549 | 3.62877 | 29268.027 | 0.12 | | ^3B1g | 2 | 0.4377183 | 11.91092 | 96068.071 | 0.24 | | ^3B1g | 3 | 0.7886939 | 21.46145 | 173098.308 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4235474 | 11.52531 | 92957.918 | 87.46 | | ^1B1u | 2 | 0.5072868 | 13.80398 | 111336.583 | 0.08 | | ^1B1u | 3 | 0.5817221 | 15.82946 | 127673.238 | 9.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0797045 | 2.16887 | 17493.106 | 99.44 | | ^3B1u | 2 | 0.1478031 | 4.02193 | 32439.035 | 0.14 | | ^3B1u | 3 | 0.1489961 | 4.05439 | 32700.873 | 0.66 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0864983 | 2.35374 | 18984.192 | 68.93 | | ^1B2g | 2 | 0.4699965 | 12.78926 | 103152.315 | 27.73 | | ^1B2g | 3 | 0.7101596 | 19.32442 | 155862.008 | 89.35 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0815382 | 2.21877 | 17895.577 | 92.34 | | ^3B2g | 2 | 0.3837489 | 10.44234 | 84223.140 | 51.29 | | ^3B2g | 3 | 0.6909409 | 18.80146 | 151643.990 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0864983 | 2.35374 | 18984.192 | 68.93 | | ^1B3g | 2 | 0.4699965 | 12.78926 | 103152.315 | 27.73 | | ^1B3g | 3 | 0.7101596 | 19.32442 | 155862.008 | 89.35 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0815382 | 2.21877 | 17895.577 | 92.34 | | ^3B3g | 2 | 0.3837489 | 10.44234 | 84223.140 | 51.29 | | ^3B3g | 3 | 0.6909409 | 18.80146 | 151643.990 | 96.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1463342 | 3.98196 | 32116.653 | 0.03 | | ^1Au | 2 | 0.5072839 | 13.80390 | 111335.938 | 0.08 | | ^1Au | 3 | 0.7928820 | 21.57542 | 174017.486 | 1.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1478026 | 4.02191 | 32438.932 | 0.14 | | ^3Au | 2 | 0.4236053 | 11.52689 | 92970.625 | 0.23 | | ^3Au | 3 | 0.7755120 | 21.10276 | 170205.220 | 7.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2710468047 2 ^1Ag -199.2673840670 3 ^1Ag -198.9076568314 1 ^3Ag -198.6251508378 2 ^3Ag -198.6165636524 3 ^3Ag -198.6045687811 1 ^1B3u -199.3502328228 2 ^1B3u -198.9087811594 3 ^1B3u -198.6544350832 1 ^3B3u -199.3718846777 2 ^3B3u -198.9842035560 3 ^3B3u -198.6890646960 1 ^1B2u -199.3502328228 2 ^1B2u -198.9087811594 3 ^1B2u -198.6544350832 1 ^3B2u -199.3718846777 2 ^3B2u -198.9842035560 3 ^3B2u -198.6890646960 1 ^1B1g -199.2710483124 2 ^1B1g -198.8917665140 3 ^1B1g -198.6073683931 1 ^3B1g -199.2761198498 2 ^3B1g -198.9717564533 3 ^3B1g -198.6207808644 1 ^1B1u -198.9859273504 2 ^1B1u -198.9021879903 3 ^1B1u -198.8277527141 1 ^3B1u -199.3297703360 2 ^3B1u -199.2616716718 3 ^3B1u -199.2604786517 1 ^1B2g -199.3229764511 2 ^1B2g -198.9394782607 3 ^1B2g -198.6993152245 1 ^3B2g -199.3279365465 2 ^3B2g -199.0257259287 3 ^3B2g -198.7185339282 1 ^1B3g -199.3229764511 2 ^1B3g -198.9394782607 3 ^1B3g -198.6993152245 1 ^3B3g -199.3279365465 2 ^3B3g -199.0257259287 3 ^3B3g -198.7185339282 1 ^1Au -199.2631405559 2 ^1Au -198.9021909319 3 ^1Au -198.6165927798 1 ^3Au -199.2616721445 2 ^3Au -198.9858694553 3 ^3Au -198.6339627445 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 203116.713 50917.623 Date and time (Linux) : Thu Jan 23 10:12:13 2020 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 56 hours 25 minutes 20 seconds Total wall time used in DALTON: 14 hours 8 minutes 39 seconds Date and time (Linux) : Thu Jan 23 10:12:13 2020 Host name : nazare076.cluster