************************************************************************ *************** 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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.70000000 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 1.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 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: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 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 30.750147 0.000000 1.000000 0.000000 IC 30.750147 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 16435.01 MHz ( 0.548213 cm-1) @ Nuclear repulsion energy : 23.823529411765 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: 0.66 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 -26.383841 -1.653783 -0.795295 Huckel EHT eigenvalues for symmetry : 2 -0.764479 Huckel EHT eigenvalues for symmetry : 3 -0.764479 Huckel EHT eigenvalues for symmetry : 5 -26.382569 -1.520667 -0.634245 Huckel EHT eigenvalues for symmetry : 6 -0.695521 Huckel EHT eigenvalues for symmetry : 7 -0.695521 ********************************************************************** *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 0.21 seconds @ 1 -198.618396138 1.60D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002189 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.673009306 2.55D-01 -5.46D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002412 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.675764408 4.98D-02 -2.76D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002537 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.675990310 1.49D-02 -2.26D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002343 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.676003580 2.74D-03 -1.33D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002403 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.676003968 8.07D-04 -3.88D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002373 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.676003998 1.08D-04 -3.03D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.676003998 1.04D-05 -5.51D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.676003998 1.23D-06 -1.20D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -198.676003998 2.99D-07 6.54D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -198.676003998410 2.99D-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 -26.45001172 -1.65533358 -0.63258560 0.44765728 0.68174279 1.51031837 1.53859453 1.99246393 2.13753871 4.16586025 4.36337517 5.06036491 5.17982139 5.20184567 5.77924962 10.97041077 11.82155889 11.84544104 11.91693383 14.20132286 14.87971401 14.91787027 15.05573776 2 B3u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211 4.48431963 5.13052214 5.19604788 11.81273519 11.87877730 14.30172387 14.80706930 14.96392479 15.14845526 31.16221998 33.83084768 3 B2u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211 4.48431963 5.13052214 5.19604788 11.81273519 11.87877730 14.30172387 14.80706930 14.96392479 15.14845526 31.16221998 33.83084768 4 B1g 1.51031837 4.36337517 5.20184567 11.84544104 11.91693383 14.87971401 15.05573776 31.21459965 5 B1u -26.44989478 -1.56536100 -0.10629216 0.51308029 0.85754111 1.63914575 2.01393541 2.27596526 2.88241118 4.56887842 4.93330696 5.10016589 5.29516874 5.49872080 6.73543950 11.31037008 11.86174444 11.91700734 12.03658395 14.32994048 14.89252619 14.90252025 6 B2g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674 4.74538630 5.21676149 5.66467525 11.88050226 11.89622655 14.30530260 14.88054197 15.15884043 15.46478520 31.46146720 34.01895719 7 B3g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674 4.74538630 5.21676149 5.66467525 11.88050226 11.89622655 14.30530260 14.88054197 15.15884043 15.46478520 31.46146720 34.01895719 8 Au 1.63914575 4.56887842 5.29516874 11.86174444 11.91700734 14.90252025 15.17235409 31.31077086 E(LUMO) : -0.10629216 au (symmetry 5) - E(HOMO) : -0.63258560 au (symmetry 1) ------------------------------------------ gap : 0.52629345 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.621 0.317 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.676003998410 @ Nuclear repulsion: 23.823529411765 @ Electronic energy: -222.499533410174 @ Final gradient norm: 0.000000298832 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 0.0009 0.0877 -0.0208 -0.0000 0.0611 2 F :s 0.0038 0.6767 0.0925 0.0481 -0.0208 -0.0000 0.4706 3 F :s -0.0001 0.0067 0.0011 -0.8664 0.2087 -0.0000 -0.5213 4 F :s -0.0013 -0.0021 0.0062 0.0510 -0.0343 0.0000 0.5839 5 F :s -0.0017 -0.0139 0.0232 3.1394 -0.4654 0.0000 0.7753 6 F :pz -0.0029 -0.0267 0.6221 -0.0422 -0.3091 0.0000 -0.3389 7 F :pz 0.0015 0.0035 -0.0128 0.1036 0.6020 -0.0000 -0.0956 8 F :pz 0.0018 -0.0126 0.0358 -0.4687 -2.8861 0.0000 0.3597 9 F :pz 0.0007 0.0030 0.0263 0.2874 1.2576 -0.0000 0.1801 10 F :dxx -0.0006 0.0017 0.0006 -0.0320 0.0069 -0.0033 -0.0157 11 F :dyy -0.0006 0.0017 0.0006 -0.0320 0.0069 0.0033 -0.0157 12 F :dzz -0.0001 0.0009 -0.0007 -0.0325 0.0099 0.0000 -0.0245 13 F :dxx 0.0014 -0.0018 0.0005 -0.0593 0.0130 -0.0294 -0.0236 14 F :dyy 0.0014 -0.0018 0.0005 -0.0593 0.0130 0.0294 -0.0236 15 F :dzz -0.0008 0.0014 -0.0021 -0.0597 0.0155 0.0000 -0.0618 16 F :dxx 0.0001 0.0021 0.0023 -0.5676 0.1149 -0.3671 -0.1453 17 F :dyy 0.0001 0.0021 0.0023 -0.5676 0.1149 0.3671 -0.1453 18 F :dzz 0.0001 0.0051 -0.0148 -0.5810 0.1830 -0.0000 -0.6144 19 F :fxxz -0.0001 -0.0001 0.0002 0.0020 0.0159 -0.0009 -0.0032 20 F :fyyz -0.0001 -0.0001 0.0002 0.0020 0.0159 0.0009 -0.0032 21 F :fzzz -0.0001 -0.0001 0.0008 0.0027 0.0126 0.0000 0.0002 22 F :fxxz -0.0001 0.0016 -0.0039 0.0521 0.2875 0.0065 -0.0276 23 F :fyyz -0.0001 0.0016 -0.0039 0.0521 0.2875 -0.0065 -0.0276 24 F :fzzz -0.0001 0.0003 -0.0002 0.0492 0.2979 -0.0000 -0.0417 25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 0.0080 -0.0084 26 F :g500 -0.0003 0.0007 0.0001 -0.0211 0.0053 -0.0000 -0.0168 27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0112 28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 -0.0080 -0.0084 29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0112 30 F :g500 0.0000 0.0002 -0.0001 -0.0105 0.0023 0.0000 -0.0024 Orbital 8 9 10 11 12 13 1 F :s -0.2287 -0.0024 -0.1227 0.0000 0.3936 -0.0899 2 F :s -1.3181 -0.0230 -0.3988 0.0000 0.8534 -0.2383 3 F :s 2.2299 0.0394 1.1971 0.0000 -5.3276 1.1962 4 F :s -2.3582 0.0425 -1.7274 -0.0000 8.5974 -1.8764 5 F :s -3.5087 -0.0356 -0.8472 -0.0000 2.7923 -0.6274 6 F :pz -0.0855 0.7187 0.0627 -0.0000 -0.2148 -0.4031 7 F :pz -0.0927 1.6528 0.4132 0.0000 0.3968 1.1557 8 F :pz 0.2958 -7.2174 -2.8424 -0.0000 -2.0342 -6.3670 9 F :pz 0.0650 0.8854 0.3425 0.0000 0.2192 0.7051 10 F :dxx 0.0753 0.0009 0.0456 -0.0037 -0.1613 0.0109 11 F :dyy 0.0753 0.0009 0.0456 0.0037 -0.1613 0.0109 12 F :dzz 0.0749 0.0029 0.0493 -0.0000 -0.1762 0.0928 13 F :dxx 0.1698 0.0119 0.0923 -0.0049 -0.3937 0.0862 14 F :dyy 0.1698 0.0119 0.0923 0.0049 -0.3937 0.0862 15 F :dzz 0.1367 -0.0196 0.0528 -0.0000 -0.4013 0.0885 16 F :dxx 1.3250 0.1298 0.3711 0.0004 -1.4169 0.4361 17 F :dyy 1.3250 0.1298 0.3711 -0.0004 -1.4169 0.4361 18 F :dzz 1.0606 -0.1571 0.4009 0.0000 -1.3455 0.1187 19 F :fxxz -0.0001 0.0340 0.0584 0.0346 0.0212 0.0636 20 F :fyyz -0.0001 0.0340 0.0584 -0.0346 0.0212 0.0636 21 F :fzzz -0.0014 0.0314 0.0129 -0.0000 0.0201 0.0636 22 F :fxxz -0.0395 0.7645 0.0953 -0.3657 0.2897 0.9562 23 F :fyyz -0.0395 0.7645 0.0953 0.3657 0.2897 0.9562 24 F :fzzz -0.0350 0.7782 0.5523 0.0000 0.3164 0.9024 25 F :g500 0.0243 -0.0018 0.0171 -0.0028 -0.0566 -0.0031 26 F :g500 0.0486 -0.0037 0.0342 0.0000 -0.1131 -0.0062 27 F :g500 0.0557 0.0064 0.0366 -0.0014 -0.1238 0.0493 28 F :g500 0.0243 -0.0018 0.0171 0.0028 -0.0566 -0.0031 29 F :g500 0.0557 0.0064 0.0366 0.0014 -0.1238 0.0493 30 F :g500 0.0296 0.0049 0.0122 -0.0000 -0.0647 0.0468 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706 2 F :px -0.0043 0.4872 0.1878 -1.6305 0.1010 0.0000 -1.2430 3 F :px -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316 4 F :px -0.0104 1.1160 0.1733 -0.7012 0.0376 0.0000 -0.6668 5 F :dxz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488 6 F :dxz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050 7 F :dxz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588 8 F :fxxx 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711 9 F :fxyy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711 10 F :fxzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672 11 F :fxxx -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989 12 F :fxyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989 13 F :fxzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263 14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314 15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314 16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320 Orbital 8 9 10 11 1 F :px -0.2102 -0.0600 0.0000 5.3370 2 F :px 0.3968 0.0866 -0.0000 -2.5347 3 F :px -2.0879 -0.1801 -0.0000 -5.8824 4 F :px 0.2434 0.0424 -0.0000 -1.0790 5 F :dxz -0.1404 0.0062 0.0000 0.0019 6 F :dxz -0.0392 -0.0766 -0.0000 -0.1263 7 F :dxz 0.4231 0.0174 -0.0000 -0.0093 8 F :fxxx 0.0229 0.0024 0.0003 0.0465 9 F :fxyy 0.0229 0.0024 -0.0010 0.0465 10 F :fxzz 0.0165 -0.0091 0.0000 0.0416 11 F :fxxx 0.2982 0.0260 -0.0004 0.5709 12 F :fxyy 0.2982 0.0260 0.0013 0.5709 13 F :fxzz 0.3847 0.0184 0.0000 0.5806 14 F :g500 -0.0899 0.1717 -0.1443 0.0184 15 F :g500 -0.0899 0.1717 0.4330 0.0184 16 F :g500 -0.0908 -0.2099 0.0000 0.0132 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706 2 F :py -0.0043 0.4872 0.1878 -1.6305 0.1010 -0.0000 -1.2430 3 F :py -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316 4 F :py -0.0104 1.1160 0.1733 -0.7012 0.0376 -0.0000 -0.6668 5 F :dyz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488 6 F :dyz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050 7 F :dyz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588 8 F :fxxy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711 9 F :fyyy 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711 10 F :fyzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672 11 F :fxxy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989 12 F :fyyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989 13 F :fyzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263 14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314 15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314 16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320 Orbital 8 9 10 11 1 F :py -0.2102 -0.0600 0.0000 5.3370 2 F :py 0.3968 0.0866 -0.0000 -2.5347 3 F :py -2.0879 -0.1801 -0.0000 -5.8824 4 F :py 0.2434 0.0424 -0.0000 -1.0790 5 F :dyz -0.1404 0.0062 0.0000 0.0019 6 F :dyz -0.0392 -0.0766 -0.0000 -0.1263 7 F :dyz 0.4231 0.0174 -0.0000 -0.0093 8 F :fxxy 0.0229 0.0024 -0.0010 0.0465 9 F :fyyy 0.0229 0.0024 0.0003 0.0465 10 F :fyzz 0.0165 -0.0091 0.0000 0.0416 11 F :fxxy 0.2982 0.0260 0.0013 0.5709 12 F :fyyy 0.2982 0.0260 -0.0004 0.5709 13 F :fyzz 0.3847 0.0184 0.0000 0.5806 14 F :g500 -0.0899 0.1717 0.4330 0.0184 15 F :g500 -0.0899 0.1717 -0.1443 0.0184 16 F :g500 -0.0908 -0.2099 0.0000 0.0132 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 -0.0074 -0.1489 0.0026 -0.0000 -0.1812 0.0238 2 F :dxy 0.0588 -0.0098 -0.0398 0.0020 0.0000 4.0038 -0.3554 3 F :dxy 0.7343 0.0007 0.4861 -0.0064 0.0000 0.1109 -0.0203 4 F :fxyz 0.0019 0.0693 -0.0024 0.0030 -0.0000 0.0636 0.8112 5 F :fxyz -0.0131 -0.7313 0.0563 0.0049 0.0000 -0.0227 -0.3438 6 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 -0.2041 -0.5066 0.0459 7 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 0.2041 -0.5066 0.0459 8 F :g500 -0.0145 -0.0028 -0.0977 0.4626 0.0000 -0.5094 0.0428 Orbital 8 1 F :dxy -3.7868 2 F :dxy 15.3355 3 F :dxy -0.4390 6 F :g500 -1.6361 7 F :g500 -1.6361 8 F :g500 -1.6345 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0044 0.0018 0.0553 0.0748 0.0000 -0.1523 2 F :s 0.0037 0.7038 -0.1103 0.0279 0.1056 -0.0000 -0.9104 3 F :s -0.0001 0.0106 -0.0187 -0.5427 -0.8999 -0.0000 1.4702 4 F :s -0.0014 -0.0039 0.0122 0.1002 -0.6450 0.0000 -1.8155 5 F :s -0.0016 -0.0079 -0.0419 1.6900 5.5538 0.0000 -1.7108 6 F :pz -0.0028 0.0456 0.6978 -0.3046 0.1726 0.0000 -0.4570 7 F :pz 0.0015 -0.0008 0.0250 0.3998 -0.4856 0.0000 -1.0748 8 F :pz 0.0016 -0.0038 -0.1200 -1.8532 2.0715 -0.0000 4.6042 9 F :pz 0.0006 -0.0043 0.1899 1.1250 -2.1346 -0.0000 -0.7889 10 F :dxx -0.0006 0.0021 -0.0012 -0.0205 -0.0272 -0.0033 0.0491 11 F :dyy -0.0006 0.0021 -0.0012 -0.0205 -0.0272 0.0033 0.0491 12 F :dzz -0.0001 0.0007 -0.0004 -0.0202 -0.0299 -0.0000 0.0502 13 F :dxx 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 -0.0336 0.0947 14 F :dyy 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 0.0336 0.0947 15 F :dzz -0.0008 0.0009 -0.0015 -0.0383 -0.0706 -0.0000 0.1261 16 F :dxx 0.0001 0.0042 -0.0093 -0.3327 -0.7464 -0.3773 0.6762 17 F :dyy 0.0001 0.0042 -0.0093 -0.3327 -0.7464 0.3773 0.6762 18 F :dzz 0.0002 0.0009 -0.0024 -0.3659 -0.7227 -0.0000 0.9825 19 F :fxxz -0.0001 -0.0000 0.0008 0.0088 -0.0066 0.0010 -0.0193 20 F :fyyz -0.0001 -0.0000 0.0008 0.0088 -0.0066 -0.0010 -0.0193 21 F :fzzz -0.0000 0.0001 0.0015 0.0087 -0.0070 0.0000 -0.0214 22 F :fxxz -0.0001 0.0002 0.0141 0.1921 -0.2102 -0.0056 -0.5032 23 F :fyyz -0.0001 0.0002 0.0141 0.1921 -0.2102 0.0056 -0.5032 24 F :fzzz -0.0001 0.0005 0.0145 0.1908 -0.2084 0.0000 -0.4919 25 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 0.0078 0.0195 26 F :g500 -0.0003 0.0009 -0.0007 -0.0140 -0.0188 0.0000 0.0389 27 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 0.0077 0.0328 28 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 -0.0078 0.0195 29 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 -0.0077 0.0328 30 F :g500 0.0000 0.0001 0.0000 -0.0060 -0.0106 -0.0000 0.0129 Orbital 8 9 10 11 12 1 F :s 0.1698 -0.0617 -0.0000 0.1002 0.2914 2 F :s 0.9655 -0.4156 -0.0000 0.0793 0.6339 3 F :s -1.9298 0.8385 -0.0000 -1.8298 -3.9864 4 F :s 0.8671 -1.2900 0.0000 3.1598 6.3296 5 F :s 6.3967 -0.6788 0.0000 0.6790 2.3678 6 F :pz -0.1415 0.3932 0.0000 0.4538 -0.4576 7 F :pz -0.7346 1.7670 0.0000 -0.6332 0.9600 8 F :pz 2.9209 -6.8720 -0.0000 2.7336 -5.0369 9 F :pz -1.7273 0.2822 -0.0000 -0.1835 0.4511 10 F :dxx -0.0580 0.0222 -0.0065 -0.0762 -0.1276 11 F :dyy -0.0580 0.0222 0.0065 -0.0762 -0.1276 12 F :dzz -0.0539 0.0150 -0.0000 0.0099 -0.1147 13 F :dxx -0.1663 0.0336 -0.0051 -0.1237 -0.2991 14 F :dyy -0.1663 0.0336 0.0051 -0.1237 -0.2991 15 F :dzz -0.0966 0.1304 -0.0000 -0.1832 -0.2933 16 F :dxx -1.5288 0.2143 0.0125 -0.3387 -1.0704 17 F :dyy -1.5288 0.2143 -0.0125 -0.3387 -1.0704 18 F :dzz -0.9132 0.9763 -0.0000 -0.6420 -1.0790 19 F :fxxz -0.0063 0.0230 -0.0318 -0.0308 0.0501 20 F :fyyz -0.0063 0.0230 0.0318 -0.0308 0.0501 21 F :fzzz -0.0101 0.0207 0.0000 -0.0158 0.0510 22 F :fxxz -0.3149 0.7104 0.3692 -0.2691 0.7540 23 F :fyyz -0.3149 0.7104 -0.3692 -0.2691 0.7540 24 F :fzzz -0.2954 0.7709 0.0000 -0.5266 0.7485 25 F :g500 -0.0172 0.0141 -0.0047 -0.0365 -0.0471 26 F :g500 -0.0344 0.0282 -0.0000 -0.0729 -0.0942 27 F :g500 -0.0429 0.0065 -0.0041 -0.0122 -0.0867 28 F :g500 -0.0172 0.0141 0.0047 -0.0365 -0.0471 29 F :g500 -0.0429 0.0065 0.0041 -0.0122 -0.0867 30 F :g500 -0.0273 -0.0040 -0.0000 0.0180 -0.0381 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905 2 F :px -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514 3 F :px -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158 4 F :px -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781 5 F :dxz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395 6 F :dxz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105 7 F :dxz 0.0019 0.0111 0.8366 -0.0637 0.0000 -0.1172 0.1119 8 F :fxxx 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685 9 F :fxyy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685 10 F :fxzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773 11 F :fxxx 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074 12 F :fxyy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074 13 F :fxzz 0.0012 0.2737 -0.0943 -0.8167 0.0000 -0.6698 -0.9754 14 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246 15 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246 16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233 Orbital 8 9 10 11 1 F :px 0.0711 0.0000 -0.1110 5.3001 2 F :px -0.2455 -0.0000 0.1352 -2.4548 3 F :px 1.2073 -0.0000 -0.1979 -6.0378 4 F :px 0.0338 -0.0000 0.0487 -1.0146 5 F :dxz 0.1509 0.0000 -0.0049 -0.0060 6 F :dxz 0.0076 -0.0000 -0.1037 0.1126 7 F :dxz -0.6861 -0.0000 0.0458 0.0085 8 F :fxxx -0.0083 0.0006 0.0042 0.0526 9 F :fxyy -0.0083 -0.0018 0.0042 0.0526 10 F :fxzz -0.0237 0.0000 -0.0236 0.0072 11 F :fxxx -0.2394 -0.0003 0.0316 0.5891 12 F :fxyy -0.2394 0.0009 0.0316 0.5891 13 F :fxzz 0.0692 0.0000 0.0202 0.5988 14 F :g500 0.0908 -0.1443 -0.1544 -0.0173 15 F :g500 0.0908 0.4330 -0.1544 -0.0173 16 F :g500 0.1016 0.0000 0.2271 -0.0100 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905 2 F :py -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514 3 F :py -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158 4 F :py -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781 5 F :dyz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395 6 F :dyz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105 7 F :dyz 0.0019 0.0111 0.8366 -0.0637 -0.0000 -0.1172 0.1119 8 F :fxxy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685 9 F :fyyy 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685 10 F :fyzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773 11 F :fxxy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074 12 F :fyyy 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074 13 F :fyzz 0.0012 0.2737 -0.0943 -0.8167 -0.0000 -0.6698 -0.9754 14 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246 15 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246 16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233 Orbital 8 9 10 11 1 F :py 0.0711 0.0000 -0.1110 5.3001 2 F :py -0.2455 -0.0000 0.1352 -2.4548 3 F :py 1.2073 -0.0000 -0.1979 -6.0378 4 F :py 0.0338 -0.0000 0.0487 -1.0146 5 F :dyz 0.1509 0.0000 -0.0049 -0.0060 6 F :dyz 0.0076 -0.0000 -0.1037 0.1126 7 F :dyz -0.6861 0.0000 0.0458 0.0085 8 F :fxxy -0.0083 -0.0018 0.0042 0.0526 9 F :fyyy -0.0083 0.0006 0.0042 0.0526 10 F :fyzz -0.0237 -0.0000 -0.0236 0.0072 11 F :fxxy -0.2394 0.0009 0.0316 0.5891 12 F :fyyy -0.2394 -0.0003 0.0316 0.5891 13 F :fyzz 0.0692 0.0000 0.0202 0.5988 14 F :g500 0.0908 0.4330 -0.1544 -0.0173 15 F :g500 0.0908 -0.1443 -0.1544 -0.0173 16 F :g500 0.1016 0.0000 0.2271 -0.0100 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0066 -0.0131 -0.1542 -0.0056 -0.0000 -0.1876 0.0401 2 F :dxy 0.0673 -0.0102 -0.0281 -0.0058 0.0000 3.9964 -0.6850 3 F :dxy 0.7546 0.0251 0.5306 0.0090 0.0000 0.1224 -0.0327 4 F :fxyz -0.0020 -0.0635 0.0062 -0.0095 -0.0000 -0.1294 -0.8079 5 F :fxyz 0.0112 0.7384 -0.0875 -0.0008 0.0000 0.0522 0.3597 6 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 -0.2041 -0.5069 0.0883 7 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 0.2041 -0.5069 0.0883 8 F :g500 -0.0153 -0.0082 -0.1028 0.4628 0.0000 -0.5040 0.0802 Orbital 8 1 F :dxy -3.7902 2 F :dxy 15.3397 3 F :dxy -0.4608 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6366 Total CPU time used in SIRIUS : 0.66 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 : -199.3684790856916607 Iter. 1: Coupled cluster CC2 energy : -199.3684261782765645 Iter. 2: Coupled cluster CC2 energy : -199.3824217890136197 Iter. 3: Coupled cluster CC2 energy : -199.3872448830254598 Iter. 4: Coupled cluster CC2 energy : -199.3871881799159382 Iter. 5: Coupled cluster CC2 energy : -199.3871649583731198 Iter. 6: Coupled cluster CC2 energy : -199.3871838239082592 Iter. 7: Coupled cluster CC2 energy : -199.3871853999137045 Iter. 8: Coupled cluster CC2 energy : -199.3871849302064732 Iter. 9: Coupled cluster CC2 energy : -199.3871849021272169 Iter. 10: Coupled cluster CC2 energy : -199.3871849149858519 Iter. 11: Coupled cluster CC2 energy : -199.3871849156128349 CC2 energy converged to within 0.10D-07 is -199.387184915613 Final 2-norm of the CC vector function: 3.62605456D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total MP2 energy: -199.3684790857 Total CC2 energy: -199.3871849156 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8006376679 21.7864591936 2 0.8111125988 22.0714965639 3 0.8416198152 22.9016401500 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.586547247734160 @@ 1 2 -198.576072316796512 @@ 1 3 -198.545565100417349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2488 % Double Excitation Contribution : 10.7512 % ||T1||/||T2|| : 2.8812 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 | | 0.659563 | | 3 3 | 1 1 | 97 | | -0.659558 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.073163 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.073162 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.185122 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.185119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.188943 Printed all double excitations greater than 0.065578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9717 % Double Excitation Contribution : 15.0283 % ||T1||/||T2|| : 2.3778 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 | | -0.573321 | | 3 3 | 1 1 | 97 | | -0.573264 | | 5 5 | 1 2 | 140 | | 0.192852 | | 6 6 | 1 1 | 168 | | 0.240560 | | 7 7 | 1 1 | 183 | | 0.240557 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.151546 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.091794 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.091789 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.191439 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.191428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.184360 Printed all double excitations greater than 0.077533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1178 % Double Excitation Contribution : 16.8822 % ||T1||/||T2|| : 2.2189 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 | | 0.733192 | | 1 1 | 2 3 | 56 | | -0.261747 | | 5 5 | 1 2 | 140 | | -0.369287 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | -0.092592 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.350614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.182338 Printed all double excitations greater than 0.082176 -------------------------- 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 0.7696711756 20.9438180755 2 0.7902021310 21.5024937892 3 0.8123734718 22.1058066630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.617513739980893 @@ 1 2 -198.596982784648532 @@ 1 3 -198.574811443816600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5548 % Double Excitation Contribution (+/-): 1.4724 % / 1.9728 % ||T1||/||T2|| : 5.2939 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 | | 0.670281 | | 3 3 | 1 1 | 97 | | 0.670281 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.072120 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.072120 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.084551 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.084551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5672 % Double Excitation Contribution (+/-): 1.8451 % / 2.5877 % ||T1||/||T2|| : 4.6432 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 | | -0.689432 | | 3 3 | 1 1 | 97 | | 0.689432 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.083435 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.083435 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.091227 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.091227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1918 % Double Excitation Contribution (+/-): 0.3859 % / 1.4223 % ||T1||/||T2|| : 7.3691 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 | | 0.560887 | | 5 5 | 1 2 | 140 | | -0.783898 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.066041 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.036469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026894 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0699061902 1.9022442015 2 0.7004946990 19.0614303921 3 0.7444528446 20.2575923801 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.317278725363934 @@ 2 2 -198.686690216591757 @@ 2 3 -198.642732071031531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5675 % Double Excitation Contribution : 8.4325 % ||T1||/||T2|| : 3.2953 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 | | 0.951697 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.237839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191382 Printed all double excitations greater than 0.058078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6746 % Double Excitation Contribution : 13.3254 % ||T1||/||T2|| : 2.5504 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 | | -0.836920 | | 5 6 | 2 1 | 112 | | 0.396084 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.159354 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.261371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186198 Printed all double excitations greater than 0.073008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8622 % Double Excitation Contribution : 7.1378 % ||T1||/||T2|| : 3.6069 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 | | 0.442063 | | 5 6 | 2 1 | 112 | | 0.850720 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.171957 | | 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.067176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053433 ******************************************************************************* -------------------------- 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.*** 2 8.36280979D-01 1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 8.36280979D-01-1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03822344 2 0.83628098 3 0.83628098 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01209032 3 -0.01209032 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0380750213 1.0360740323 2 0.6898693318 18.7722994410 3 0.7255858669 19.7441958026 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.349109894352836 @@ 2 2 -198.697315583861183 @@ 2 3 -198.661599048674873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9187 % Double Excitation Contribution (+/-): 0.3606 % / 1.7207 % ||T1||/||T2|| : 6.8591 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 | | 0.982243 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029719 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.100459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0383 % Double Excitation Contribution (+/-): 2.0591 % / 2.9026 % ||T1||/||T2|| : 4.3766 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 | | -0.956746 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.118917 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.048530 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049967 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.130496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2975 % Double Excitation Contribution (+/-): 1.4687 % / 2.2338 % ||T1||/||T2|| : 5.0999 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 | | 0.957954 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.101294 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.107883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038484 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0699061902 1.9022442015 2 0.7004946990 19.0614303921 3 0.7444528446 20.2575923801 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.317278725363934 @@ 3 2 -198.686690216591757 @@ 3 3 -198.642732071031531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5675 % Double Excitation Contribution : 8.4325 % ||T1||/||T2|| : 3.2953 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 | | 0.951697 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.237839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191382 Printed all double excitations greater than 0.058078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6746 % Double Excitation Contribution : 13.3254 % ||T1||/||T2|| : 2.5504 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 | | -0.836920 | | 5 7 | 2 1 | 120 | | 0.396084 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.159354 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.261371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.186198 Printed all double excitations greater than 0.073008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8622 % Double Excitation Contribution : 7.1378 % ||T1||/||T2|| : 3.6069 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 | | 0.442063 | | 5 7 | 2 1 | 120 | | 0.850720 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.171957 | | 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.067176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053433 ******************************************************************************* -------------------------- 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.*** 2 8.36280979D-01 1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 8.36280979D-01-1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.03822344 2 0.83628098 3 0.83628098 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01209032 3 -0.01209032 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0380750213 1.0360740323 2 0.6898693318 18.7722994410 3 0.7255858669 19.7441958026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.349109894352836 @@ 3 2 -198.697315583861183 @@ 3 3 -198.661599048674873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9187 % Double Excitation Contribution (+/-): 0.3606 % / 1.7207 % ||T1||/||T2|| : 6.8591 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 | | 0.982243 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.100459 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0383 % Double Excitation Contribution (+/-): 2.0591 % / 2.9026 % ||T1||/||T2|| : 4.3766 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 | | -0.956746 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.118917 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.048530 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049967 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.130496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2975 % Double Excitation Contribution (+/-): 1.4687 % / 2.2338 % ||T1||/||T2|| : 5.0999 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 | | 0.957954 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.101294 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.107883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8006380203 21.7864687842 2 0.8014589122 21.8088063883 3 0.8895986313 24.2072101477 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.586546895286943 @@ 4 2 -198.585726003413725 @@ 4 3 -198.497586284358761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7052 % Double Excitation Contribution : 11.2948 % ||T1||/||T2|| : 2.8024 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 | | 0.657548 | | 3 2 | 1 1 | 25 | | 0.657548 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.072940 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.072940 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.184555 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.184555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.188367 Printed all double excitations greater than 0.067215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9535 % Double Excitation Contribution : 11.0465 % ||T1||/||T2|| : 2.8377 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 | | -0.659504 | | 3 2 | 1 1 | 25 | | 0.659504 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.071434 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.071434 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.184318 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.184318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188630 Printed all double excitations greater than 0.066472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0045 % Double Excitation Contribution : 7.9955 % ||T1||/||T2|| : 3.3922 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 | | -0.660881 | | 7 6 | 1 1 | 71 | | -0.660881 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.150388 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.150388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056553 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7902024802 21.5025032913 2 0.8013199640 21.8050254152 3 0.8764061474 23.8482244015 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.596982435453015 @@ 4 2 -198.585864951623449 @@ 4 3 -198.510778768189311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5671 % Double Excitation Contribution (+/-): 1.8452 % / 2.5877 % ||T1||/||T2|| : 4.6431 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 | | 0.689431 | | 3 2 | 1 1 | 25 | | 0.689431 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.083435 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.083435 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.091227 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.091227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9244 % Double Excitation Contribution (+/-): 2.1169 % / 2.9587 % ||T1||/||T2|| : 4.3246 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 | | -0.681435 | | 3 2 | 1 1 | 25 | | 0.681435 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.087252 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.087252 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.095161 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.095161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1772 % Double Excitation Contribution (+/-): 1.5805 % / 2.2424 % ||T1||/||T2|| : 5.0158 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 | | 0.688838 | | 7 6 | 1 1 | 71 | | 0.688838 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.074412 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.080910 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.074412 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.080910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039104 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4424235966 12.0389584719 2 0.7637800288 20.7835118169 3 0.8039109665 21.8755301795 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.944761318966812 @@ 5 2 -198.623404886765428 @@ 5 3 -198.583273949133144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2584 % Double Excitation Contribution : 3.7416 % ||T1||/||T2|| : 5.0722 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 | | 0.222899 | | 3 7 | 1 1 | 184 | | 0.222899 | | 5 1 | 1 3 | 57 | | 0.910565 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.046391 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.054279 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.058228 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.045142 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.047722 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.047723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.038686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4013 % Double Excitation Contribution : 9.5987 % ||T1||/||T2|| : 3.0689 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 | | 0.670065 | | 3 7 | 1 1 | 184 | | -0.670067 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.166003 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.166005 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.074019 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.074018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2594 % Double Excitation Contribution : 11.7406 % ||T1||/||T2|| : 2.7418 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 | | 0.579975 | | 3 7 | 1 1 | 184 | | 0.579978 | | 5 1 | 1 3 | 57 | | -0.191114 | | 5 1 | 2 3 | 58 | | -0.265300 | | 6 2 | 1 1 | 85 | | -0.213126 | | 7 3 | 1 1 | 100 | | -0.213127 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.174311 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.174311 | | 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.090619 | | 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.090620 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068690 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.187893 Printed all double excitations greater than 0.068529 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.169 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0674419918 1.8351899509 2 0.7356955198 20.0192934500 3 0.7534729307 20.5030414085 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.319742923806189 @@ 5 2 -198.651489395844465 @@ 5 3 -198.633711984934536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5122 % Double Excitation Contribution (+/-): 0.1163 % / 0.3715 % ||T1||/||T2|| : 14.2830 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 | | 0.987630 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.017435 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.019088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6746 % Double Excitation Contribution (+/-): 1.4679 % / 1.8575 % ||T1||/||T2|| : 5.3918 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 | | 0.684679 | | 3 7 | 1 1 | 184 | | 0.684564 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.078908 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.078893 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.070865 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.070851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1280 % Double Excitation Contribution (+/-): 1.5988 % / 2.2732 % ||T1||/||T2|| : 4.9826 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 | | 0.691324 | | 3 7 | 1 1 | 184 | | -0.691437 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.082698 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.082708 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.076144 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.076154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039355 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1136346309 3.0921555997 2 0.6644064562 18.0794193520 3 0.7751752918 21.0935926940 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.273550284760034 @@ 6 2 -198.722778459383164 @@ 6 3 -198.612009623856636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1429 % Double Excitation Contribution : 9.8571 % ||T1||/||T2|| : 3.0241 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 | | 0.944563 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.262588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7648 % Double Excitation Contribution : 10.2352 % ||T1||/||T2|| : 2.9614 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 | | 0.935084 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.234286 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097132 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.064119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6099 % Double Excitation Contribution : 10.3901 % ||T1||/||T2|| : 2.9368 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 | | 0.925996 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.077216 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.239273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189325 Printed all double excitations greater than 0.064467 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0902213854 2.4550487813 2 0.6538132294 17.7911629855 3 0.7648487094 20.8125920945 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.296963530243090 @@ 6 2 -198.733371686257414 @@ 6 3 -198.622336206195200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7044 % Double Excitation Contribution (+/-): 0.3400 % / 1.9556 % ||T1||/||T2|| : 6.5239 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 | | 0.981617 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.110262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9004 % Double Excitation Contribution (+/-): 1.6812 % / 2.4184 % ||T1||/||T2|| : 4.8366 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 | | 0.969687 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.115966 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.106700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3985 % Double Excitation Contribution (+/-): 1.8581 % / 2.7434 % ||T1||/||T2|| : 4.5533 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 | | 0.966923 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.115784 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.124546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042902 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1136346309 3.0921555997 2 0.6644064562 18.0794193520 3 0.7751752918 21.0935926940 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.273550284760063 @@ 7 2 -198.722778459383164 @@ 7 3 -198.612009623856636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1429 % Double Excitation Contribution : 9.8571 % ||T1||/||T2|| : 3.0241 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 | | 0.944563 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.262588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7648 % Double Excitation Contribution : 10.2352 % ||T1||/||T2|| : 2.9614 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 | | 0.935084 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.234286 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097132 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.064119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189489 Printed all double excitations greater than 0.063985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6099 % Double Excitation Contribution : 10.3901 % ||T1||/||T2|| : 2.9368 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 | | 0.925996 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.077216 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.239273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189325 Printed all double excitations greater than 0.064467 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0902213854 2.4550487813 2 0.6538132294 17.7911629855 3 0.7648487094 20.8125920945 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.296963530243119 @@ 7 2 -198.733371686257414 @@ 7 3 -198.622336206195229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7044 % Double Excitation Contribution (+/-): 0.3400 % / 1.9556 % ||T1||/||T2|| : 6.5239 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 | | 0.981617 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.110262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9004 % Double Excitation Contribution (+/-): 1.6812 % / 2.4184 % ||T1||/||T2|| : 4.8366 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 | | 0.969687 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.115966 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.106700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195857 Printed all double excitations greater than 0.040495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3985 % Double Excitation Contribution (+/-): 1.8581 % / 2.7434 % ||T1||/||T2|| : 4.5533 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 | | 0.966923 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.115784 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.124546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042902 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7637797394 20.7835039396 2 0.7649565316 20.8155260848 3 0.9251530109 25.1746940327 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.623405176249406 @@ 8 2 -198.622228384030024 @@ 8 3 -198.462031904708368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4012 % Double Excitation Contribution : 9.5988 % ||T1||/||T2|| : 3.0689 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 | | 0.670096 | | 3 6 | 1 1 | 71 | | 0.670035 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.165997 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.166012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5437 % Double Excitation Contribution : 9.4563 % ||T1||/||T2|| : 3.0943 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 | | -0.670413 | | 3 6 | 1 1 | 71 | | 0.670668 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.166138 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.166075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190309 Printed all double excitations greater than 0.061502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4179 % Double Excitation Contribution : 9.5821 % ||T1||/||T2|| : 3.0718 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 | | -0.664901 | | 7 2 | 1 1 | 25 | | -0.665669 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.171794 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.171589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190177 Printed all double excitations greater than 0.061910 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7534710963 20.5029914918 2 0.7650980493 20.8193769781 3 0.9142241195 24.8773037700 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.633713819339420 @@ 8 2 -198.622086866303022 @@ 8 3 -198.472960796104474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1278 % Double Excitation Contribution (+/-): 1.5989 % / 2.2733 % ||T1||/||T2|| : 4.9825 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 | | 0.691373 | | 3 6 | 1 1 | 71 | | 0.691386 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.082705 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.082703 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.076151 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.076149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7407 % Double Excitation Contribution (+/-): 1.7577 % / 2.5017 % ||T1||/||T2|| : 4.7411 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 | | 0.689594 | | 3 6 | 1 1 | 71 | | -0.689559 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.085391 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.085394 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.078723 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.078726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195694 Printed all double excitations greater than 0.041276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution (+/-): 1.8267 % / 2.5696 % ||T1||/||T2|| : 4.6633 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 | | 0.688083 | | 7 2 | 1 1 | 25 | | 0.688068 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.081748 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.089521 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.081751 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.089525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 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 : -199.3871849156128349 Iter. 1: Coupled cluster CCSD energy : -199.3393152365133005 Iter. 2: Coupled cluster CCSD energy : -199.3535456038936218 Iter. 3: Coupled cluster CCSD energy : -199.3654243498833978 Iter. 4: Coupled cluster CCSD energy : -199.3667291589610215 Iter. 5: Coupled cluster CCSD energy : -199.3669872537714411 Iter. 6: Coupled cluster CCSD energy : -199.3670675337740192 Iter. 7: Coupled cluster CCSD energy : -199.3670652824933143 Iter. 8: Coupled cluster CCSD energy : -199.3670286189907301 Iter. 9: Coupled cluster CCSD energy : -199.3670228086717771 Iter. 10: Coupled cluster CCSD energy : -199.3670215329465805 Iter. 11: Coupled cluster CCSD energy : -199.3670201249758520 Iter. 12: Coupled cluster CCSD energy : -199.3670206193208116 Iter. 13: Coupled cluster CCSD energy : -199.3670202572739925 Iter. 14: Coupled cluster CCSD energy : -199.3670204238726456 Iter. 15: Coupled cluster CCSD energy : -199.3670204200548710 CCSD energy converged to within 0.10D-07 is -199.367020420055 Final 2-norm of the CC vector function: 5.16191718D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3871849156 Total CCSD energy: -199.3670204201 +--------------------------------------------+ ! 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 0.2555415979 6.9536406021 2 0.2574726633 7.0061875659 3 0.6016744028 16.3723933436 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.111478822153430 @@ 1 2 -199.109547756708309 @@ 1 3 -198.765346017264505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1011 % Double Excitation Contribution : 99.8989 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.015164 | | 3 3 | 1 1 | 97 | | 0.015164 | | 6 6 | 1 1 | 168 | | 0.014103 | | 7 7 | 1 1 | 183 | | -0.014103 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.540529 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540529 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.431677 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.431677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.006359 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1191 % Double Excitation Contribution : 99.8809 % ||T1||/||T2|| : 0.0345 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 | | 0.015130 | | 3 3 | 1 1 | 97 | | 0.015130 | | 5 5 | 1 2 | 140 | | 0.012442 | | 6 6 | 1 1 | 168 | | -0.014436 | | 7 7 | 1 1 | 183 | | -0.014436 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535536 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.535536 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.437601 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.437601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006903 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6586 % Double Excitation Contribution : 86.3414 % ||T1||/||T2|| : 0.3977 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 | | 0.081584 | | 1 1 | 2 3 | 56 | | -0.193109 | | 1 1 | 4 3 | 58 | | -0.130016 | | 5 5 | 1 2 | 140 | | -0.255935 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.868670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.073915 Printed all double excitations greater than 0.185840 -------------------------- 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 0.7890070007 21.4699726400 2 0.8024574320 21.8359774953 3 0.8279118399 22.5286271686 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.578013419371075 @@ 1 2 -198.564562988017229 @@ 1 3 -198.539108580113862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5641 % Double Excitation Contribution (+/-): 0.2916 % / 2.1443 % ||T1||/||T2|| : 6.3287 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 | | -0.217727 | | 2 2 | 1 1 | 82 | | 0.468541 | | 3 3 | 1 1 | 97 | | 0.468541 | | 5 5 | 1 2 | 140 | | 0.592400 | | 6 6 | 1 1 | 168 | | 0.235407 | | 7 7 | 1 1 | 183 | | 0.235407 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033320 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.033320 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.076589 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.049770 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.049770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5968 % Double Excitation Contribution (+/-): 0.3683 % / 2.0349 % ||T1||/||T2|| : 6.3727 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 | | 0.509319 | | 2 2 | 1 1 | 82 | | 0.430323 | | 3 3 | 1 1 | 97 | | 0.430323 | | 5 5 | 1 2 | 140 | | -0.490581 | | 6 6 | 1 1 | 168 | | 0.202071 | | 7 7 | 1 1 | 183 | | 0.202071 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.077764 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.052510 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.032208 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.032208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8190 % Double Excitation Contribution (+/-): 0.3221 % / 1.8589 % ||T1||/||T2|| : 6.6970 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 | | -0.650006 | | 3 3 | 1 1 | 97 | | 0.650006 | | 6 6 | 1 1 | 168 | | -0.250933 | | 7 7 | 1 1 | 183 | | 0.250933 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.040753 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.040753 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.064174 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.064174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029536 ******************************************************************************* -------------------------- 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 0.0575328534 1.5655485774 2 0.6081259201 16.5479480597 3 0.7576176231 20.6158242265 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.309487566699033 @@ 2 2 -198.758894499962082 @@ 2 3 -198.609402796953219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0438 % Double Excitation Contribution : 14.9562 % ||T1||/||T2|| : 2.3846 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 | | 0.916643 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.354644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.184438 Printed all double excitations greater than 0.077346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5703 % Double Excitation Contribution : 85.4297 % ||T1||/||T2|| : 0.4130 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 | | -0.124839 | | 5 6 | 1 1 | 111 | | 0.338607 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.880852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.076342 Printed all double excitations greater than 0.184856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0973 % Double Excitation Contribution : 6.9027 % ||T1||/||T2|| : 3.6725 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 | | 0.840049 | | 5 6 | 2 1 | 112 | | 0.467453 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.084824 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.148361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192974 Printed all double excitations greater than 0.052546 ******************************************************************************* -------------------------- 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 0.0312636438 0.8507270222 2 0.5363742014 14.5954844752 3 0.7250032249 19.7283413060 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.335756776294261 @@ 2 2 -198.830646218632268 @@ 2 3 -198.642017195162140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8724 % Double Excitation Contribution (+/-): 0.1508 % / 2.9767 % ||T1||/||T2|| : 5.5654 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 | | 0.976074 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.151071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7047 % Double Excitation Contribution (+/-): 2.7279 % / 67.5674 % ||T1||/||T2|| : 0.6501 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 | | -0.215809 | | 1 2 | 4 1 | 49 | | -0.125079 | | 5 6 | 1 1 | 111 | | 0.458969 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.786070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.109004 Printed all double excitations greater than 0.167685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7002 % Double Excitation Contribution (+/-): 0.3243 % / 1.9755 % ||T1||/||T2|| : 6.5178 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 | | -0.821078 | | 5 6 | 2 1 | 112 | | -0.535377 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.031707 | | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060356 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.040452 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.067568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030330 ******************************************************************************* -------------------------- 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 0.0575328534 1.5655485774 2 0.6081259201 16.5479480597 3 0.7576176231 20.6158242265 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.309487566699033 @@ 3 2 -198.758894499962082 @@ 3 3 -198.609402796953219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0438 % Double Excitation Contribution : 14.9562 % ||T1||/||T2|| : 2.3846 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 | | 0.916643 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.354644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.184438 Printed all double excitations greater than 0.077346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5703 % Double Excitation Contribution : 85.4297 % ||T1||/||T2|| : 0.4130 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 | | -0.124839 | | 5 7 | 1 1 | 119 | | 0.338607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.880852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.076342 Printed all double excitations greater than 0.184856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0973 % Double Excitation Contribution : 6.9027 % ||T1||/||T2|| : 3.6725 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 | | 0.840049 | | 5 7 | 2 1 | 120 | | 0.467453 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.084824 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.148361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192974 Printed all double excitations greater than 0.052546 ******************************************************************************* -------------------------- 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 0.0312636438 0.8507270222 2 0.5363742014 14.5954844752 3 0.7250032249 19.7283413060 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.335756776294232 @@ 3 2 -198.830646218632296 @@ 3 3 -198.642017195162140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8724 % Double Excitation Contribution (+/-): 0.1508 % / 2.9767 % ||T1||/||T2|| : 5.5654 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 | | 0.976074 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.151071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7047 % Double Excitation Contribution (+/-): 2.7279 % / 67.5674 % ||T1||/||T2|| : 0.6501 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 | | -0.215809 | | 1 3 | 4 1 | 57 | | -0.125079 | | 5 7 | 1 1 | 119 | | 0.458969 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.786070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.109004 Printed all double excitations greater than 0.167685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7002 % Double Excitation Contribution (+/-): 0.3243 % / 1.9755 % ||T1||/||T2|| : 6.5178 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 | | -0.821078 | | 5 7 | 2 1 | 120 | | -0.535377 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.031707 | | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060356 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.040452 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.067568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030330 ******************************************************************************* -------------------------- 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 0.2555408081 6.9536191106 2 0.7418628829 20.1871159371 3 0.8501087259 23.1326351608 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.111479611951211 @@ 4 2 -198.625157537178239 @@ 4 3 -198.516911694152867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0516 % Double Excitation Contribution : 99.9484 % ||T1||/||T2|| : 0.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.010836 | | 3 2 | 1 1 | 25 | | -0.010836 | | 6 7 | 1 1 | 86 | | 0.010076 | | 7 6 | 1 1 | 71 | | 0.010076 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.772580 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.616947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.004544 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9403 % Double Excitation Contribution : 99.0597 % ||T1||/||T2|| : 0.0974 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 | | -0.058484 | | 3 2 | 1 1 | 25 | | -0.058484 | | 6 7 | 1 1 | 86 | | -0.033651 | | 7 6 | 1 1 | 71 | | -0.033651 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.587562 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.742856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.019394 Printed all double excitations greater than 0.199057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6248 % Double Excitation Contribution : 7.3752 % ||T1||/||T2|| : 3.5439 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 | | -0.650413 | | 3 2 | 1 1 | 25 | | 0.650413 | | 6 7 | 1 1 | 86 | | -0.194372 | | 7 6 | 1 1 | 71 | | 0.194372 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.073691 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.073691 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.132103 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.132103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.192484 Printed all double excitations greater than 0.054315 ******************************************************************************* -------------------------- 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 0.2529567996 6.8833046623 2 0.6593577423 17.9420368573 3 0.8279096474 22.5285675077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.114063620461735 @@ 4 2 -198.707662677765200 @@ 4 3 -198.539110772611991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1973 % Double Excitation Contribution (+/-): 0.0712 % / 99.7316 % ||T1||/||T2|| : 0.0445 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 | | 0.020328 | | 3 2 | 1 1 | 25 | | -0.020328 | | 6 7 | 1 1 | 86 | | -0.020400 | | 7 6 | 1 1 | 71 | | 0.020400 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.787407 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.595883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.008883 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5565 % Double Excitation Contribution (+/-): 0.1001 % / 98.3433 % ||T1||/||T2|| : 0.1257 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 | | 0.073398 | | 3 2 | 1 1 | 25 | | -0.073398 | | 6 7 | 1 1 | 86 | | 0.043953 | | 7 6 | 1 1 | 71 | | -0.043953 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.564675 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.756684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.024952 Printed all double excitations greater than 0.198437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8187 % Double Excitation Contribution (+/-): 0.3221 % / 1.8592 % ||T1||/||T2|| : 6.6966 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 | | 0.650007 | | 3 2 | 1 1 | 25 | | 0.650007 | | 6 7 | 1 1 | 86 | | 0.250928 | | 7 6 | 1 1 | 71 | | 0.250928 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.040777 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.040777 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.064167 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.064167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 ******************************************************************************* -------------------------- 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 0.4403613793 11.9828426838 2 0.7352362947 20.0067973015 3 0.7745180091 21.0757071241 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.926659040740134 @@ 5 2 -198.631784125307746 @@ 5 3 -198.592502410918911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6998 % Double Excitation Contribution : 7.3002 % ||T1||/||T2|| : 3.5635 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 | | 0.211972 | | 3 7 | 1 1 | 184 | | 0.211972 | | 5 1 | 1 3 | 57 | | 0.893197 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.076211 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.091251 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.089317 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.107721 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.107721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5507 % Double Excitation Contribution : 98.4493 % ||T1||/||T2|| : 0.1255 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 | | -0.081149 | | 3 7 | 1 1 | 184 | | 0.081149 | | 6 2 | 1 1 | 85 | | -0.031562 | | 7 3 | 1 1 | 100 | | 0.031562 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.667200 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.667200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.024906 Printed all double excitations greater than 0.198443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9464 % Double Excitation Contribution : 92.0536 % ||T1||/||T2|| : 0.2938 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 | | 0.251996 | | 5 1 | 1 3 | 57 | | 0.106882 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.630297 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.630297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.056379 Printed all double excitations greater than 0.191889 ******************************************************************************* -------------------------- 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 0.0434309491 1.1818162414 2 0.2613861591 7.1126792027 3 0.2622760463 7.1368942646 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.323589470998769 @@ 5 2 -199.105634260945322 @@ 5 3 -199.104744373768511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5195 % Double Excitation Contribution (+/-): 0.1042 % / 0.3763 % ||T1||/||T2|| : 14.3914 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 | | 0.987640 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003049 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007847 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007090 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009699 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.007988 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004575 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005453 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005686 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007540 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003721 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007540 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003721 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.002935 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010027 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004664 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006587 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003190 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004075 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004075 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006309 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003423 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009311 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011110 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005049 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004567 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005010 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003546 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002968 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003355 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003051 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002834 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002836 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003179 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004016 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003794 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006504 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.002986 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003794 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006504 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.002986 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002836 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003179 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004016 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004190 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009914 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005299 | | 5 2 1 2 | 22 10 2 1 | 50 91 | (-) 17870 | 0.002786 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003035 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003243 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004393 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003152 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003082 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003991 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003356 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005299 | | 5 3 1 3 | 7 10 2 1 | 35 106 | (-) 20825 | 0.002786 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003243 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004393 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003152 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003082 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003991 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003035 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003356 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003612 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002875 | | 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.003019 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003427 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003520 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004004 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005542 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003754 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004957 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003677 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004896 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003274 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003072 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003876 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003767 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003456 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006417 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004004 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005542 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003754 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004957 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003677 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004896 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003274 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003520 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003072 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003876 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003456 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006417 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003767 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006668 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003176 | | 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | -0.002917 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004244 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003356 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007895 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003895 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003122 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003020 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003574 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003677 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006668 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003176 | | 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | -0.002917 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004244 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003356 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007895 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003895 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003122 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003020 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003574 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.002773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2261 % Double Excitation Contribution (+/-): 0.0693 % / 99.7046 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.026415 | | 3 7 | 1 1 | 184 | | 0.026415 | | 6 2 | 1 1 | 85 | | 0.016615 | | 7 3 | 1 1 | 100 | | -0.016615 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698612 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.009509 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2895 % Double Excitation Contribution (+/-): 0.0687 % / 99.6418 % ||T1||/||T2|| : 0.0539 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 | | -0.026562 | | 3 7 | 1 1 | 184 | | -0.026562 | | 5 1 | 1 3 | 57 | | -0.022504 | | 6 2 | 1 1 | 85 | | 0.016628 | | 7 3 | 1 1 | 100 | | 0.016628 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698361 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.010762 Printed all double excitations greater than 0.199710 ******************************************************************************* -------------------------- 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 0.0899582120 2.4478874691 2 0.5742668597 15.6265961593 3 0.7159587062 19.4822274335 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.277062208072721 @@ 6 2 -198.792753560319454 @@ 6 3 -198.651061713833656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8989 % Double Excitation Contribution : 20.1011 % ||T1||/||T2|| : 1.9937 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 | | 0.888705 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.419567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.178772 Printed all double excitations greater than 0.089668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9895 % Double Excitation Contribution : 80.0105 % ||T1||/||T2|| : 0.4998 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 | | -0.130230 | | 5 2 | 1 1 | 46 | | 0.410822 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.848647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.089419 Printed all double excitations greater than 0.178897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9611 % Double Excitation Contribution : 7.0389 % ||T1||/||T2|| : 3.6341 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 | | 0.938455 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.162153 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.076106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192833 Printed all double excitations greater than 0.053062 ******************************************************************************* -------------------------- 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 0.0772322041 2.1015951795 2 0.4951042735 13.4724726112 3 0.6962757591 18.9466271972 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.289788215940490 @@ 6 2 -198.871916146519396 @@ 6 3 -198.670744660945132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution (+/-): 0.1244 % / 4.1662 % ||T1||/||T2|| : 4.7230 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 | | 0.970711 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.186836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3829 % Double Excitation Contribution (+/-): 1.8948 % / 58.7224 % ||T1||/||T2|| : 0.8060 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 | | -0.220291 | | 1 6 | 4 1 | 115 | | -0.126971 | | 5 2 | 1 1 | 46 | | 0.554708 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.729193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.125512 Printed all double excitations greater than 0.155714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7848 % Double Excitation Contribution (+/-): 0.4238 % / 1.7914 % ||T1||/||T2|| : 6.6440 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 | | 0.942817 | | 5 2 | 2 1 | 47 | | 0.267396 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.078737 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.043781 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.045488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029767 ******************************************************************************* -------------------------- 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 0.0899582120 2.4478874691 2 0.5742668597 15.6265961593 3 0.7159587062 19.4822274335 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.277062208072721 @@ 7 2 -198.792753560319426 @@ 7 3 -198.651061713833656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8989 % Double Excitation Contribution : 20.1011 % ||T1||/||T2|| : 1.9937 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 | | 0.888705 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.419567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.178772 Printed all double excitations greater than 0.089668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9895 % Double Excitation Contribution : 80.0105 % ||T1||/||T2|| : 0.4998 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 | | -0.130230 | | 5 3 | 1 1 | 54 | | 0.410822 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.848647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.089419 Printed all double excitations greater than 0.178897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9611 % Double Excitation Contribution : 7.0389 % ||T1||/||T2|| : 3.6341 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 | | 0.938455 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.162153 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.076106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192833 Printed all double excitations greater than 0.053062 ******************************************************************************* -------------------------- 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 0.0772322041 2.1015951795 2 0.4951042735 13.4724726112 3 0.6962757591 18.9466271972 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.289788215940490 @@ 7 2 -198.871916146519396 @@ 7 3 -198.670744660945104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution (+/-): 0.1244 % / 4.1662 % ||T1||/||T2|| : 4.7230 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 | | 0.970711 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.186836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3829 % Double Excitation Contribution (+/-): 1.8948 % / 58.7224 % ||T1||/||T2|| : 0.8060 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 | | -0.220291 | | 1 7 | 4 1 | 123 | | -0.126971 | | 5 3 | 1 1 | 54 | | 0.554708 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.729193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.125512 Printed all double excitations greater than 0.155714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7848 % Double Excitation Contribution (+/-): 0.4238 % / 1.7914 % ||T1||/||T2|| : 6.6440 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 | | 0.942817 | | 5 3 | 2 1 | 55 | | 0.267396 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.078737 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.043781 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.045488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029767 ******************************************************************************* -------------------------- 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 0.2600192714 7.0754842957 2 0.7352363176 20.0067979242 3 0.8105299946 22.0556430961 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.107001148666768 @@ 8 2 -198.631784102421619 @@ 8 3 -198.556490425480348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0571 % Double Excitation Contribution : 99.9429 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.013252 | | 3 6 | 1 1 | 71 | | -0.013252 | | 6 3 | 1 1 | 40 | | -0.008405 | | 7 2 | 1 1 | 25 | | 0.008405 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699408 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004777 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5510 % Double Excitation Contribution : 98.4490 % ||T1||/||T2|| : 0.1255 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 | | 0.081156 | | 3 6 | 1 1 | 71 | | 0.081159 | | 6 3 | 1 1 | 40 | | 0.031561 | | 7 2 | 1 1 | 25 | | 0.031565 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.667198 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.667198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.024908 Printed all double excitations greater than 0.198443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8876 % Double Excitation Contribution : 7.1124 % ||T1||/||T2|| : 3.6139 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 | | 0.671577 | | 3 6 | 1 1 | 71 | | 0.670807 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123156 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123294 | | 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.060449 | | 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.060508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053338 ******************************************************************************* -------------------------- 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 0.2613862546 7.1126818020 2 0.6511680831 17.7191848949 3 0.7929292742 21.5767031329 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.105634165421094 @@ 8 2 -198.715852336940458 @@ 8 3 -198.574091145806847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2261 % Double Excitation Contribution (+/-): 0.0693 % / 99.7047 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.026414 | | 3 6 | 1 1 | 71 | | -0.026414 | | 6 3 | 1 1 | 40 | | 0.016615 | | 7 2 | 1 1 | 25 | | 0.016615 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698612 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.009510 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7617 % Double Excitation Contribution (+/-): 0.1020 % / 98.1363 % ||T1||/||T2|| : 0.1339 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 | | -0.081073 | | 3 6 | 1 1 | 71 | | 0.081073 | | 6 3 | 1 1 | 40 | | -0.041931 | | 7 2 | 1 1 | 25 | | 0.041931 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.666461 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.666461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.026546 Printed all double excitations greater than 0.198230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0039 % Double Excitation Contribution (+/-): 0.3826 % / 1.6135 % ||T1||/||T2|| : 7.0070 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 | | 0.680300 | | 3 6 | 1 1 | 71 | | 0.680301 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.060675 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.060674 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032614 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (-) 26401 | 0.030558 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032614 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (-) 48885 | 0.030558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028257 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 : -199.3670204200548710 Iter. 1: Coupled cluster CC3 energy : -199.4031462417149783 Iter. 2: Coupled cluster CC3 energy : -199.3983470281360155 Iter. 3: Coupled cluster CC3 energy : -199.4037827714379603 Iter. 4: Coupled cluster CC3 energy : -199.4043775897562796 Iter. 5: Coupled cluster CC3 energy : -199.4043008148579474 Iter. 6: Coupled cluster CC3 energy : -199.4043643936353192 Iter. 7: Coupled cluster CC3 energy : -199.4043447885352691 Iter. 8: Coupled cluster CC3 energy : -199.4043346369888638 Iter. 9: Coupled cluster CC3 energy : -199.4043439937937308 Iter. 10: Coupled cluster CC3 energy : -199.4043411922594089 Iter. 11: Coupled cluster CC3 energy : -199.4043453878279024 Iter. 12: Coupled cluster CC3 energy : -199.4043455778736984 Iter. 13: Coupled cluster CC3 energy : -199.4043465544130811 Iter. 14: Coupled cluster CC3 energy : -199.4043449457891484 Iter. 15: Coupled cluster CC3 energy : -199.4043452725298664 Iter. 16: Coupled cluster CC3 energy : -199.4043455098353945 Iter. 17: Coupled cluster CC3 energy : -199.4043456459928336 Iter. 18: Coupled cluster CC3 energy : -199.4043456344292622 Iter. 19: Coupled cluster CC3 energy : -199.4043456795542397 Iter. 20: Coupled cluster CC3 energy : -199.4043456808911685 CC3 energy converged to within 0.10D-07 is -199.404345680891 Final 2-norm of the CC vector function: 2.14180672D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3670204201 Total CC3 energy: -199.4043456809 +--------------------------------------------+ ! 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= 0.601674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063395041 2.8936451041 2 0.1096899493 2.9848153550 3 0.4743831214 12.9086213798 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.298006176743598 @@ 1 2 -199.294655731569463 @@ 1 3 -198.929962559468066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0522 % Double Excitation Contribution : 99.9478 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.009770 | | 3 3 | 1 1 | 97 | | 0.009770 | | 6 6 | 1 1 | 168 | | 0.009949 | | 6 6 | 5 1 | 172 | | 0.004816 | | 7 7 | 1 1 | 183 | | -0.009949 | | 7 7 | 5 1 | 187 | | -0.004816 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.554057 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.554057 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.413790 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.413790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.004568 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0636 % Double Excitation Contribution : 99.9364 % ||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 2 | 1 1 | 82 | | 0.009917 | | 3 3 | 1 1 | 97 | | 0.009917 | | 5 5 | 1 2 | 140 | | 0.009486 | | 6 6 | 1 1 | 168 | | -0.010210 | | 7 7 | 1 1 | 183 | | -0.010210 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.541914 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.541914 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429215 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005045 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8441 % Double Excitation Contribution : 93.1559 % ||T1||/||T2|| : 0.2711 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 | | -0.130488 | | 1 1 | 4 3 | 58 | | -0.100555 | | 5 5 | 1 2 | 140 | | -0.184059 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.800028 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265531 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.265531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.052322 Printed all double excitations greater than 0.193035 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= 0.474383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110056 2.994765 2 0.113326 3.083746 3 0.479436 13.046118 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= 0.479436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109912 2.990865 2 0.113187 3.079985 3 0.479243 13.040879 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= 0.479243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109918 2.991011 2 0.113193 3.080128 3 0.479250 13.041046 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.925096057280967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0535 % Double Excitation Contribution : 99.9465 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.009945 | | 3 3 | 1 1 | 97 | | 0.009945 | | 6 6 | 1 1 | 168 | | 0.010092 | | 6 6 | 5 1 | 172 | | 0.004815 | | 7 7 | 1 1 | 183 | | -0.010092 | | 7 7 | 5 1 | 187 | | -0.004815 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.553072 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553072 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.414934 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.414934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.004624 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0650 % Double Excitation Contribution : 99.9350 % ||T1||/||T2|| : 0.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.010099 | | 3 3 | 1 1 | 97 | | 0.010099 | | 5 5 | 1 2 | 140 | | 0.009504 | | 6 6 | 1 1 | 168 | | -0.010355 | | 7 7 | 1 1 | 183 | | -0.010355 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.541369 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.541369 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429747 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.005100 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0387 % Double Excitation Contribution : 92.9613 % ||T1||/||T2|| : 0.2752 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 | | -0.133269 | | 1 1 | 4 3 | 58 | | -0.102095 | | 5 5 | 1 2 | 140 | | -0.185978 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.808019 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.256113 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.256113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.053061 Printed all double excitations greater than 0.192833 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= 0.113193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119518 3.252250 2 0.122614 3.336490 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= 0.122614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119289 3.246022 2 0.122389 3.330385 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= 0.122389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119294 3.246168 2 0.122395 3.330529 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 -199.281950993176025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010368 | | 3 3 | 1 1 | 97 | | 0.010368 | | 6 6 | 1 1 | 168 | | 0.010440 | | 6 6 | 5 1 | 172 | | 0.004818 | | 7 7 | 1 1 | 183 | | -0.010440 | | 7 7 | 5 1 | 187 | | -0.004818 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.550849 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.550849 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.417485 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.417485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.004762 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0684 % Double Excitation Contribution : 99.9316 % ||T1||/||T2|| : 0.0262 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 | | 0.010531 | | 3 3 | 1 1 | 97 | | 0.010531 | | 5 5 | 1 2 | 140 | | 0.009590 | | 6 6 | 1 1 | 168 | | -0.010677 | | 7 7 | 1 1 | 183 | | -0.010677 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.540124 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540124 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.430961 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.430961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.005231 Printed all double excitations greater than 0.199932 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119369 3.248187 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.284976984607596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0567 % Double Excitation Contribution : 99.9433 % ||T1||/||T2|| : 0.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010368 | | 3 3 | 1 1 | 97 | | 0.010368 | | 6 6 | 1 1 | 168 | | 0.010440 | | 6 6 | 5 1 | 172 | | 0.004818 | | 7 7 | 1 1 | 183 | | -0.010440 | | 7 7 | 5 1 | 187 | | -0.004818 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.550849 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.550849 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.417485 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.417485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.004762 Printed all double excitations greater than 0.199943 -------------------------- 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= 0.827912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7780009325 21.1704822909 2 0.7875101087 21.4292401380 3 0.7997825071 21.7631890856 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.626344748357099 @@ 1 2 -198.616835572158607 @@ 1 3 -198.604563173773414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6461 % Double Excitation Contribution (+/-): 14.4325 % / 28.9214 % ||T1||/||T2|| : 1.1431 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 | | -0.182068 | | 2 2 | 1 1 | 82 | | 0.225621 | | 3 3 | 1 1 | 97 | | 0.225621 | | 5 5 | 1 2 | 140 | | 0.624871 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.260199 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.232774 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.260199 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.232774 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.253197 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.253197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.150527 Printed all double excitations greater than 0.131687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1883 % Double Excitation Contribution (+/-): 1.9312 % / 9.8805 % ||T1||/||T2|| : 2.7324 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 | | 0.515799 | | 3 3 | 1 1 | 97 | | 0.515799 | | 5 5 | 1 2 | 140 | | 0.427581 | | 6 6 | 1 1 | 168 | | 0.251974 | | 7 7 | 1 1 | 183 | | 0.251974 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080064 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.086565 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.121498 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080064 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.086565 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.121498 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.072060 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.118240 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.118240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.187817 Printed all double excitations greater than 0.068736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9785 % Double Excitation Contribution (+/-): 1.1128 % / 4.9087 % ||T1||/||T2|| : 3.9506 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 | | 0.536936 | | 2 2 | 1 1 | 82 | | 0.362952 | | 3 3 | 1 1 | 97 | | 0.362952 | | 5 5 | 1 2 | 140 | | -0.555124 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.055484 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.057691 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.055484 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.057691 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.119253 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.070439 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.058833 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.058833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049078 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= 0.799783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778796 21.192124 2 0.787839 21.438181 3 0.799992 21.768900 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= 0.799992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778791 21.191980 2 0.787837 21.438139 3 0.799992 21.768878 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 -198.604354116507864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6998 % Double Excitation Contribution (+/-): 13.0576 % / 26.2426 % ||T1||/||T2|| : 1.2428 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 | | -0.188785 | | 2 2 | 1 1 | 82 | | 0.244020 | | 3 3 | 1 1 | 97 | | 0.244020 | | 5 5 | 1 2 | 140 | | 0.637064 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.247192 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.219433 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.247192 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.219433 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.239176 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.239176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.155820 Printed all double excitations greater than 0.125380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0893 % Double Excitation Contribution (+/-): 2.2625 % / 10.6483 % ||T1||/||T2|| : 2.5972 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 | | 0.520801 | | 3 3 | 1 1 | 97 | | 0.520801 | | 5 5 | 1 2 | 140 | | 0.403077 | | 6 6 | 1 1 | 168 | | 0.254142 | | 7 7 | 1 1 | 183 | | 0.254142 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080096 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.095132 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.129312 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080096 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.095132 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.129312 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.126569 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.126569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.186643 Printed all double excitations greater than 0.071863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8163 % Double Excitation Contribution (+/-): 1.1678 % / 5.0159 % ||T1||/||T2|| : 3.8951 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 | | 0.538084 | | 2 2 | 1 1 | 82 | | 0.359576 | | 3 3 | 1 1 | 97 | | 0.359576 | | 5 5 | 1 2 | 140 | | -0.557955 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.054537 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.060150 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.054537 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.060150 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.119597 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.070555 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.061794 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.061794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193718 Printed all double excitations greater than 0.049734 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= 0.787837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779119 21.200916 2 0.787987 21.442214 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= 0.787987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779116 21.200828 2 0.787986 21.442191 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 -198.616359647960735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4442 % Double Excitation Contribution (+/-): 12.4549 % / 25.1010 % ||T1||/||T2|| : 1.2895 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 | | -0.191311 | | 2 2 | 1 1 | 82 | | 0.252067 | | 3 3 | 1 1 | 97 | | 0.252067 | | 5 5 | 1 2 | 140 | | 0.641791 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.241278 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.213500 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.241278 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.213500 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.232942 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.232942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.158043 Printed all double excitations greater than 0.122566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5634 % Double Excitation Contribution (+/-): 2.4222 % / 11.0144 % ||T1||/||T2|| : 2.5382 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 | | 0.523017 | | 3 3 | 1 1 | 97 | | 0.523017 | | 5 5 | 1 2 | 140 | | 0.391231 | | 6 6 | 1 1 | 168 | | 0.255015 | | 7 7 | 1 1 | 183 | | 0.255015 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080106 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.098995 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.132818 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080106 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.098995 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.132818 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.130376 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.130376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186079 Printed all double excitations greater than 0.073312 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779350 21.207189 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779347 21.207108 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.624998767880669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7016 % Double Excitation Contribution (+/-): 12.0324 % / 24.2660 % ||T1||/||T2|| : 1.3247 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 | | -0.193288 | | 2 2 | 1 1 | 82 | | 0.257778 | | 3 3 | 1 1 | 97 | | 0.257778 | | 5 5 | 1 2 | 140 | | 0.645056 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.237040 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.209053 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.237040 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.209053 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.228282 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.228282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.159627 Printed all double excitations greater than 0.120496 ******************************************************************************* -------------------------- 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= 0.757618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0449474085 1.2230812008 2 0.4701538424 12.7935368420 3 0.7513430027 20.4450831207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.359398272434476 @@ 2 2 -198.934191838540443 @@ 2 3 -198.653002678163062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1719 % Double Excitation Contribution : 24.8281 % ||T1||/||T2|| : 1.7400 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 | | 0.861822 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.470715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.173403 Printed all double excitations greater than 0.099656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5897 % Double Excitation Contribution : 79.4103 % ||T1||/||T2|| : 0.5092 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 | | 0.435221 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.851926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.090752 Printed all double excitations greater than 0.178225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5431 % Double Excitation Contribution : 15.4569 % ||T1||/||T2|| : 2.3387 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 | | 0.830061 | | 5 6 | 2 1 | 112 | | 0.386024 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.194738 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.183895 Printed all double excitations greater than 0.078631 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= 0.751343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044997 1.224433 2 0.470390 12.799950 3 0.751361 20.445564 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.652985010653680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1893 % Double Excitation Contribution : 24.8107 % ||T1||/||T2|| : 1.7408 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 | | 0.861923 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.470536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.173424 Printed all double excitations greater than 0.099621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5816 % Double Excitation Contribution : 79.4184 % ||T1||/||T2|| : 0.5091 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 | | 0.435107 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.851944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.090734 Printed all double excitations greater than 0.178234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5734 % Double Excitation Contribution : 15.4266 % ||T1||/||T2|| : 2.3414 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 | | 0.830196 | | 5 6 | 2 1 | 112 | | 0.386121 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.194485 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.183928 Printed all double excitations greater than 0.078553 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= 0.470390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047060 1.280578 2 0.479996 13.061367 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= 0.479996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.046993 1.278750 2 0.479696 13.053191 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= 0.479696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.046995 1.278806 2 0.479706 13.053454 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.924640073491645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8683 % Double Excitation Contribution : 24.1317 % ||T1||/||T2|| : 1.7731 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 | | 0.865836 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.463508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.174205 Printed all double excitations greater than 0.098248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2548 % Double Excitation Contribution : 79.7452 % ||T1||/||T2|| : 0.5040 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 | | -0.091276 | | 5 6 | 1 1 | 111 | | 0.430418 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.852756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.090011 Printed all double excitations greater than 0.178600 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.046995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049733 1.353294 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049717 1.352870 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.354628610375215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7204 % Double Excitation Contribution : 23.2796 % ||T1||/||T2|| : 1.8154 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 | | 0.870720 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.454528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.175180 Printed all double excitations greater than 0.096498 ******************************************************************************* -------------------------- 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= 0.725003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0273643289 0.7446212673 2 0.3900844831 10.6147387449 3 0.7166182824 19.5001754147 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.376981351993408 @@ 2 2 -199.014261197755985 @@ 2 3 -198.687727398477108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4417 % Double Excitation Contribution (+/-): 0.1423 % / 5.4160 % ||T1||/||T2|| : 4.1220 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 | | 0.963934 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.214097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9360 % Double Excitation Contribution (+/-): 2.5653 % / 58.4987 % ||T1||/||T2|| : 0.7985 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 | | -0.147647 | | 5 6 | 1 1 | 111 | | 0.587071 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.735941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124797 Printed all double excitations greater than 0.156287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7890 % Double Excitation Contribution (+/-): 0.3587 % / 4.8523 % ||T1||/||T2|| : 4.2650 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 | | -0.810845 | | 5 6 | 2 1 | 112 | | -0.524000 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.139978 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.080582 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.093127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045655 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= 0.716618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027415 0.745987 2 0.390420 10.623869 3 0.716652 19.501079 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.687694177072615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4483 % Double Excitation Contribution (+/-): 0.1423 % / 5.4094 % ||T1||/||T2|| : 4.1246 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 | | 0.963969 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.213952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9238 % Double Excitation Contribution (+/-): 2.5661 % / 58.5101 % ||T1||/||T2|| : 0.7983 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 | | -0.147795 | | 5 6 | 1 1 | 111 | | 0.586906 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.735981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124778 Printed all double excitations greater than 0.156302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8038 % Double Excitation Contribution (+/-): 0.3583 % / 4.8379 % ||T1||/||T2|| : 4.2714 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 | | -0.810920 | | 5 6 | 2 1 | 112 | | -0.524020 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.139687 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.080440 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.092996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045590 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= 0.390420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029192 0.794366 2 0.402141 10.942815 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= 0.402141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029132 0.792709 2 0.401760 10.932450 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= 0.401760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029133 0.792739 2 0.401772 10.932771 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -199.002573743708439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6646 % Double Excitation Contribution (+/-): 0.1421 % / 5.1932 % ||T1||/||T2|| : 4.2122 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 | | 0.965107 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.209180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4898 % Double Excitation Contribution (+/-): 2.5846 % / 58.9256 % ||T1||/||T2|| : 0.7910 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 | | -0.153151 | | 5 6 | 1 1 | 111 | | 0.580869 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.737541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.124080 Printed all double excitations greater than 0.156857 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030909 0.841064 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030907 0.841030 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 -199.373438383916437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8619 % Double Excitation Contribution (+/-): 0.1420 % / 4.9961 % ||T1||/||T2|| : 4.2968 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 | | 0.966140 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.204724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045335 ******************************************************************************* -------------------------- 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= 0.757618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0449474085 1.2230812008 2 0.4701538424 12.7935368420 3 0.7513430027 20.4450831207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.359398272434476 @@ 3 2 -198.934191838540443 @@ 3 3 -198.653002678163091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1719 % Double Excitation Contribution : 24.8281 % ||T1||/||T2|| : 1.7400 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 | | 0.861822 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.470715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.173403 Printed all double excitations greater than 0.099656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5897 % Double Excitation Contribution : 79.4103 % ||T1||/||T2|| : 0.5092 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 | | 0.435221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.851926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.090752 Printed all double excitations greater than 0.178225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5431 % Double Excitation Contribution : 15.4569 % ||T1||/||T2|| : 2.3387 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 | | 0.830061 | | 5 7 | 2 1 | 120 | | 0.386024 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.194738 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.183895 Printed all double excitations greater than 0.078631 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= 0.751343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044997 1.224433 2 0.470390 12.799950 3 0.751361 20.445564 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.652985010653680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1893 % Double Excitation Contribution : 24.8107 % ||T1||/||T2|| : 1.7408 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 | | 0.861923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.470536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.173424 Printed all double excitations greater than 0.099621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5816 % Double Excitation Contribution : 79.4184 % ||T1||/||T2|| : 0.5091 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 | | 0.435107 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.851944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.090734 Printed all double excitations greater than 0.178234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5734 % Double Excitation Contribution : 15.4266 % ||T1||/||T2|| : 2.3414 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 | | 0.830196 | | 5 7 | 2 1 | 120 | | 0.386121 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.194485 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.183928 Printed all double excitations greater than 0.078553 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= 0.470390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047060 1.280578 2 0.479996 13.061367 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= 0.479996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.046993 1.278750 2 0.479696 13.053191 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= 0.479696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.046995 1.278806 2 0.479706 13.053454 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.924640073491645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8683 % Double Excitation Contribution : 24.1317 % ||T1||/||T2|| : 1.7731 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 | | 0.865836 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.463508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.174205 Printed all double excitations greater than 0.098248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2548 % Double Excitation Contribution : 79.7452 % ||T1||/||T2|| : 0.5040 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 | | -0.091276 | | 5 7 | 1 1 | 119 | | 0.430418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.852756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.090011 Printed all double excitations greater than 0.178600 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.046995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049733 1.353294 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049717 1.352870 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.354628610375215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7204 % Double Excitation Contribution : 23.2796 % ||T1||/||T2|| : 1.8154 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 | | 0.870720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.454528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.175180 Printed all double excitations greater than 0.096498 ******************************************************************************* -------------------------- 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= 0.725003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0273643289 0.7446212673 2 0.3900844831 10.6147387449 3 0.7166182824 19.5001754147 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.376981351993408 @@ 3 2 -199.014261197755985 @@ 3 3 -198.687727398477108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4417 % Double Excitation Contribution (+/-): 0.1423 % / 5.4160 % ||T1||/||T2|| : 4.1220 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 | | 0.963934 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.214097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9360 % Double Excitation Contribution (+/-): 2.5653 % / 58.4987 % ||T1||/||T2|| : 0.7985 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 | | -0.147647 | | 5 7 | 1 1 | 119 | | 0.587071 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.735941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124797 Printed all double excitations greater than 0.156287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7890 % Double Excitation Contribution (+/-): 0.3587 % / 4.8523 % ||T1||/||T2|| : 4.2650 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 | | -0.810845 | | 5 7 | 2 1 | 120 | | -0.524000 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.139978 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.080582 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.093127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045655 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= 0.716618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027415 0.745987 2 0.390420 10.623869 3 0.716652 19.501079 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.687694177072615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4483 % Double Excitation Contribution (+/-): 0.1423 % / 5.4094 % ||T1||/||T2|| : 4.1246 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 | | 0.963969 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.213952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9238 % Double Excitation Contribution (+/-): 2.5661 % / 58.5101 % ||T1||/||T2|| : 0.7983 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 | | -0.147795 | | 5 7 | 1 1 | 119 | | 0.586906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.735981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.124778 Printed all double excitations greater than 0.156302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8038 % Double Excitation Contribution (+/-): 0.3583 % / 4.8379 % ||T1||/||T2|| : 4.2714 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 | | -0.810920 | | 5 7 | 2 1 | 120 | | -0.524020 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.139687 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.080440 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.092996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045590 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= 0.390420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029192 0.794366 2 0.402141 10.942815 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= 0.402141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029132 0.792709 2 0.401760 10.932450 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= 0.401760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029133 0.792739 2 0.401772 10.932771 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -199.002573743708467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6646 % Double Excitation Contribution (+/-): 0.1421 % / 5.1932 % ||T1||/||T2|| : 4.2122 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 | | 0.965107 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.209180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4898 % Double Excitation Contribution (+/-): 2.5846 % / 58.9256 % ||T1||/||T2|| : 0.7910 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 | | -0.153151 | | 5 7 | 1 1 | 119 | | 0.580869 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.737541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.124080 Printed all double excitations greater than 0.156857 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030909 0.841064 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030907 0.841030 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 -199.373438383916437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8619 % Double Excitation Contribution (+/-): 0.1420 % / 4.9961 % ||T1||/||T2|| : 4.2968 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 | | 0.966140 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.204724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045335 ******************************************************************************* -------------------------- 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 8.39967600D-01 1.42017640D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09837830 2 0.46941837 3 0.83996760 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00142018 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0983783111 2.6770100222 2 0.4694192243 12.7735468678 3 0.7939371311 21.6041283139 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.305967369757411 @@ 4 2 -198.934926456596685 @@ 4 3 -198.610408549754766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006686 | | 3 2 | 1 1 | 25 | | -0.006686 | | 6 7 | 1 1 | 86 | | 0.006858 | | 6 7 | 5 1 | 90 | | 0.003444 | | 7 6 | 1 1 | 71 | | 0.006858 | | 7 6 | 5 1 | 75 | | 0.003444 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.795413 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.587199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003168 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0543 % Double Excitation Contribution : 99.9457 % ||T1||/||T2|| : 0.0233 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 | | -0.012688 | | 3 2 | 1 1 | 25 | | -0.012688 | | 6 7 | 1 1 | 86 | | -0.007502 | | 7 6 | 1 1 | 71 | | -0.007502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.580370 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.786577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.004661 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1656 % Double Excitation Contribution : 99.8344 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.025384 | | 3 2 | 1 1 | 25 | | -0.025384 | | 6 7 | 1 1 | 86 | | 0.012537 | | 7 6 | 1 1 | 71 | | -0.012537 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.474661 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.474661 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494545 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.008138 Printed all double excitations greater than 0.199834 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= 0.793937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100270 2.728477 2 0.474738 12.918280 3 0.796087 21.662638 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= 0.796087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100198 2.726537 2 0.474539 12.912867 3 0.796006 21.660437 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.608339242153335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.006759 | | 3 2 | 1 1 | 25 | | -0.006759 | | 6 7 | 1 1 | 86 | | 0.006924 | | 6 7 | 5 1 | 90 | | 0.003442 | | 7 6 | 1 1 | 71 | | 0.006924 | | 7 6 | 5 1 | 75 | | 0.003442 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.794573 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.588262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.003193 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0572 % Double Excitation Contribution : 99.9428 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013064 | | 3 2 | 1 1 | 25 | | -0.013064 | | 6 7 | 1 1 | 86 | | -0.007766 | | 7 6 | 1 1 | 71 | | -0.007766 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.580991 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.785380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.004784 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1822 % Double Excitation Contribution : 99.8178 % ||T1||/||T2|| : 0.0427 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 | | 0.026717 | | 3 2 | 1 1 | 25 | | -0.026717 | | 6 7 | 1 1 | 86 | | 0.013046 | | 7 6 | 1 1 | 71 | | -0.013046 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475015 | | 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475015 | | 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494024 | | 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.008537 Printed all double excitations greater than 0.199818 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= 0.474539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110050 2.994606 2 0.500568 13.621144 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= 0.500568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109308 2.974427 2 0.498700 13.570318 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= 0.498700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109362 2.975883 2 0.498835 13.573999 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= 0.498835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109358 2.975777 2 0.498825 13.573730 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.905520251524308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9758 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 | | -0.007088 | | 3 2 | 1 1 | 25 | | -0.007088 | | 6 7 | 1 1 | 86 | | 0.007190 | | 6 7 | 5 1 | 90 | | 0.003442 | | 7 6 | 1 1 | 71 | | 0.007190 | | 7 6 | 5 1 | 75 | | 0.003442 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.790866 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.592901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 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 : 13.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0727 % Double Excitation Contribution : 99.9273 % ||T1||/||T2|| : 0.0270 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 | | -0.014910 | | 3 2 | 1 1 | 25 | | -0.014910 | | 6 7 | 1 1 | 86 | | -0.009037 | | 7 6 | 1 1 | 71 | | -0.009037 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.583536 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.779970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.005392 Printed all double excitations greater than 0.199927 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119610 3.254759 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119361 3.247982 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119367 3.248147 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 -199.284978475358173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.007414 | | 3 2 | 1 1 | 25 | | -0.007414 | | 6 7 | 1 1 | 86 | | 0.007465 | | 6 7 | 5 1 | 90 | | 0.003445 | | 7 6 | 1 1 | 71 | | 0.007465 | | 7 6 | 5 1 | 75 | | 0.003445 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.787585 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.596949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.003405 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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= 0.827910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0940388478 2.5589272188 2 0.3837585624 10.4426016846 3 0.7808174186 21.2471227746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.310306833065880 @@ 4 2 -199.020587118518563 @@ 4 3 -198.623528262320491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0968 % Double Excitation Contribution (+/-): 0.0722 % / 99.8310 % ||T1||/||T2|| : 0.0311 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 | | 0.012483 | | 3 2 | 1 1 | 25 | | -0.012483 | | 6 7 | 1 1 | 86 | | -0.013892 | | 6 7 | 5 1 | 90 | | -0.007113 | | 7 6 | 1 1 | 71 | | 0.013892 | | 7 6 | 5 1 | 75 | | 0.007113 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.827252 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.539833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.006223 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1576 % Double Excitation Contribution (+/-): 0.0875 % / 99.7549 % ||T1||/||T2|| : 0.0397 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 | | 0.021863 | | 3 2 | 1 1 | 25 | | -0.021863 | | 6 7 | 1 1 | 86 | | 0.010840 | | 7 6 | 1 1 | 71 | | -0.010840 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.532976 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.819401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.007940 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution (+/-): 32.1437 % / 67.8259 % ||T1||/||T2|| : 0.0175 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 | | 0.004648 | | 3 2 | 7 1 | 31 | | 0.004648 | | 6 7 | 1 1 | 86 | | -0.009256 | | 6 7 | 7 1 | 92 | | 0.003566 | | 7 6 | 1 1 | 71 | | -0.009255 | | 7 6 | 7 1 | 77 | | 0.003566 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.391037 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383028 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.391037 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.383017 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402155 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.402167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.003490 Printed all double excitations greater than 0.199970 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= 0.780817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095702 2.604197 2 0.388317 10.566651 3 0.782627 21.296352 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= 0.782627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095640 2.602487 2 0.388146 10.561979 3 0.782558 21.294488 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.621787612339233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0980 % Double Excitation Contribution (+/-): 0.0720 % / 99.8300 % ||T1||/||T2|| : 0.0313 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 | | 0.012601 | | 3 2 | 1 1 | 25 | | -0.012601 | | 6 7 | 1 1 | 86 | | -0.014003 | | 6 7 | 5 1 | 90 | | -0.007109 | | 7 6 | 1 1 | 71 | | 0.014003 | | 7 6 | 5 1 | 75 | | 0.007109 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.825963 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.541725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.006262 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1644 % Double Excitation Contribution (+/-): 0.0876 % / 99.7481 % ||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 | | 0.022376 | | 3 2 | 1 1 | 25 | | -0.022376 | | 6 7 | 1 1 | 86 | | 0.011223 | | 7 6 | 1 1 | 71 | | -0.011223 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.534492 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.817800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.008109 Printed all double excitations greater than 0.199836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0321 % Double Excitation Contribution (+/-): 32.0623 % / 67.9057 % ||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 3 | 7 1 | 46 | | 0.004652 | | 3 2 | 7 1 | 31 | | 0.004652 | | 6 7 | 1 1 | 86 | | -0.009581 | | 7 6 | 1 1 | 71 | | -0.009581 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.390493 | | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383427 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.390494 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.383414 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402251 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.402265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.003582 Printed all double excitations greater than 0.199968 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= 0.388146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108016 2.939269 2 0.420057 11.430326 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= 0.420057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107105 2.914478 2 0.417823 11.369529 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= 0.417823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107169 2.916222 2 0.417980 11.373826 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= 0.417980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107165 2.916099 2 0.417969 11.373520 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.986376485764964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution (+/-): 0.0704 % / 99.8235 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013355 | | 3 2 | 1 1 | 25 | | -0.013355 | | 6 7 | 1 1 | 86 | | -0.014686 | | 6 7 | 5 1 | 90 | | -0.007082 | | 7 6 | 1 1 | 71 | | 0.014686 | | 7 6 | 5 1 | 75 | | 0.007082 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.817999 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.553197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.006515 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2148 % Double Excitation Contribution (+/-): 0.0879 % / 99.6973 % ||T1||/||T2|| : 0.0464 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 | | 0.025886 | | 3 2 | 1 1 | 25 | | -0.025886 | | 6 7 | 1 1 | 86 | | 0.013795 | | 7 6 | 1 1 | 71 | | -0.013795 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.543366 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.807659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.009269 Printed all double excitations greater than 0.199785 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115493 3.142728 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115284 3.137040 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115289 3.137182 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 -199.289056344058736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1115 % Double Excitation Contribution (+/-): 0.0695 % / 99.8190 % ||T1||/||T2|| : 0.0334 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 | | 0.013839 | | 3 2 | 1 1 | 25 | | -0.013839 | | 6 7 | 1 1 | 86 | | -0.015117 | | 6 7 | 5 1 | 90 | | -0.007073 | | 7 6 | 1 1 | 71 | | 0.015117 | | 7 6 | 5 1 | 75 | | 0.007073 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.813457 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.559567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.006678 Printed all double excitations greater than 0.199888 ******************************************************************************* -------------------------- 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= 0.774518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4040476345 10.9946954212 2 0.4675623656 12.7230191727 3 0.5528312388 15.0433032436 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.000298046403714 @@ 5 2 -198.936783315281872 @@ 5 3 -198.851514442041889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8023 % Double Excitation Contribution : 15.1977 % ||T1||/||T2|| : 2.3622 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 | | 0.883744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.080557 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.232471 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.232471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.184176 Printed all double excitations greater than 0.077969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0579 % Double Excitation Contribution : 99.9421 % ||T1||/||T2|| : 0.0241 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 | | -0.012666 | | 3 7 | 1 1 | 184 | | 0.012666 | | 6 2 | 1 1 | 85 | | -0.008521 | | 7 3 | 1 1 | 100 | | 0.008521 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.690361 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.690361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.004811 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4519 % Double Excitation Contribution : 88.5481 % ||T1||/||T2|| : 0.3596 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 | | 0.106354 | | 5 1 | 1 3 | 57 | | 0.310251 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.635608 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.635608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.067681 Printed all double excitations greater than 0.188200 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= 0.552831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411384 11.194316 2 0.486160 13.229093 3 0.568222 15.462100 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= 0.568222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410931 11.181995 2 0.484976 13.196860 3 0.567238 15.435342 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= 0.567238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410957 11.182710 2 0.485053 13.198951 3 0.567302 15.437065 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.837043954294671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7706 % Double Excitation Contribution : 14.2294 % ||T1||/||T2|| : 2.4551 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 | | 0.885728 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.083491 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.220137 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.220137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.185225 Printed all double excitations greater than 0.075444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0694 % Double Excitation Contribution : 99.9306 % ||T1||/||T2|| : 0.0264 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 | | -0.014178 | | 3 7 | 1 1 | 184 | | 0.014178 | | 6 2 | 1 1 | 85 | | -0.009308 | | 7 3 | 1 1 | 100 | | 0.009308 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688932 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.005269 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2027 % Double Excitation Contribution : 89.7973 % ||T1||/||T2|| : 0.3371 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 | | 0.110041 | | 5 1 | 1 3 | 57 | | 0.288452 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.639184 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.639184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.063883 Printed all double excitations greater than 0.189523 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= 0.485053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413302 11.246509 2 0.491215 13.366638 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= 0.491215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413131 11.241878 2 0.490766 13.354428 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= 0.490766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413142 11.242179 2 0.490799 13.355328 Converged root to diff. -0.000033 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.913546406776163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0632 % Double Excitation Contribution : 13.9368 % ||T1||/||T2|| : 2.4850 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 | | 0.886241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.084404 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.075202 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.216249 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.216249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.185540 Printed all double excitations greater than 0.074664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0736 % Double Excitation Contribution : 99.9264 % ||T1||/||T2|| : 0.0271 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 | | -0.014690 | | 3 7 | 1 1 | 184 | | 0.014690 | | 6 2 | 1 1 | 85 | | -0.009578 | | 7 3 | 1 1 | 100 | | 0.009578 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688453 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005426 Printed all double excitations greater than 0.199926 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415199 11.298130 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415146 11.296694 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.989199801494919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3297 % Double Excitation Contribution : 13.6703 % ||T1||/||T2|| : 2.5130 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 | | 0.886671 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.085220 | | 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.076054 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.212643 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.212643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.185828 Printed all double excitations greater than 0.073947 ******************************************************************************* -------------------------- 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= 0.262276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0644445015 1.7536240911 2 0.1232549668 3.3539382563 3 0.1243542741 3.3838519300 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.339901179369036 @@ 5 2 -199.281090714130073 @@ 5 3 -199.279991406817345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4444 % Double Excitation Contribution (+/-): 0.1111 % / 0.4445 % ||T1||/||T2|| : 13.3780 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 | | 0.987629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003096 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008643 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007782 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010494 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008469 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004864 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005652 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005853 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007930 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003681 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007930 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003681 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003011 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009771 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004702 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006442 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003168 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004515 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004515 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006716 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003632 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010231 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011749 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005294 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004765 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005171 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003636 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003177 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003582 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003253 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002994 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003167 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003492 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004411 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003920 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006905 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003083 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003920 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006905 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003083 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003167 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003492 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004411 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004010 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010384 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005361 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002997 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003468 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004437 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003036 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003136 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003904 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003345 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005361 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003468 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004437 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003036 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003136 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003904 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002997 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003345 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003598 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003332 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004379 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005727 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003949 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004959 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003780 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004829 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003466 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003141 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003909 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003718 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006959 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004379 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005727 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003949 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004959 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003780 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004829 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003466 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003141 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003718 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006959 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003909 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007659 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003366 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004654 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003574 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009147 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003973 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003437 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003180 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013891 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003804 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003937 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007659 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003366 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004654 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003574 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009147 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003973 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003437 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003180 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013891 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003804 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.002982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1217 % Double Excitation Contribution (+/-): 0.0679 % / 99.8104 % ||T1||/||T2|| : 0.0349 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 | | -0.017871 | | 3 7 | 1 1 | 184 | | 0.017871 | | 6 2 | 1 1 | 85 | | 0.012361 | | 7 3 | 1 1 | 100 | | -0.012361 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698524 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006977 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6965 % Double Excitation Contribution (+/-): 0.0676 % / 99.2359 % ||T1||/||T2|| : 0.0837 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 | | -0.017136 | | 3 7 | 1 1 | 184 | | -0.017136 | | 5 1 | 1 3 | 57 | | -0.075090 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696484 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.016691 Printed all double excitations greater than 0.199302 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= 0.124354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064601 1.757894 2 0.126612 3.445291 3 0.127700 3.474898 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= 0.127700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064599 1.757821 2 0.126533 3.443139 3 0.127621 3.472753 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 -199.276724366176751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4494 % Double Excitation Contribution (+/-): 0.1109 % / 0.4397 % ||T1||/||T2|| : 13.4398 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 | | 0.987642 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008620 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007760 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010474 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008459 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004857 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005648 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005851 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007927 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007927 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009759 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004693 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006427 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003169 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004500 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004500 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006707 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003626 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010205 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011735 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005288 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004762 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005168 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003634 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003168 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003575 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003248 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002991 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003481 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004398 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003922 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006892 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003922 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006892 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003481 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004398 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004016 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010363 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005368 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003456 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004438 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003043 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003132 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003910 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005368 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003456 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004438 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003043 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003132 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003910 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003337 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004359 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005725 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003938 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004966 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003773 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004836 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003462 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003140 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003903 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003715 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006942 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004359 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005725 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003938 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004966 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003773 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004836 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003462 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003140 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003715 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006942 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003903 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007640 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003365 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004642 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003567 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009125 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003427 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013167 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003724 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003933 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007640 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003365 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004642 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003567 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009125 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003427 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013167 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003724 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1245 % Double Excitation Contribution (+/-): 0.0675 % / 99.8080 % ||T1||/||T2|| : 0.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.018149 | | 3 7 | 1 1 | 184 | | 0.018149 | | 6 2 | 1 1 | 85 | | 0.012508 | | 7 3 | 1 1 | 100 | | -0.012508 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698481 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007057 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6469 % Double Excitation Contribution (+/-): 0.0672 % / 99.2859 % ||T1||/||T2|| : 0.0807 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 | | -0.017448 | | 3 7 | 1 1 | 184 | | -0.017448 | | 5 1 | 1 3 | 57 | | -0.071566 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696627 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.016086 Printed all double excitations greater than 0.199352 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= 0.126533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064600 1.757846 2 0.126561 3.443890 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.277785052909678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4494 % Double Excitation Contribution (+/-): 0.1109 % / 0.4397 % ||T1||/||T2|| : 13.4398 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 | | 0.987642 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008620 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007760 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010474 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008459 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004857 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005648 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005851 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007927 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007927 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009759 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004693 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006427 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003169 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004500 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004500 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006707 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003626 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010205 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011735 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005288 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004762 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005168 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003634 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003168 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003575 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003248 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002991 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003481 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004398 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003922 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006892 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003922 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006892 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003481 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004398 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004016 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010363 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005368 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003456 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004438 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003043 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003132 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003910 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005368 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003456 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004438 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003043 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003132 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003910 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003337 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004359 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005725 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003938 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004966 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003773 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004836 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003462 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003140 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003903 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003715 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006942 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004359 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005725 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003938 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004966 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003773 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004836 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003462 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003140 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003715 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006942 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003903 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007640 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003365 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004642 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003567 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009125 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003427 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013167 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003724 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003933 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007640 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003365 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004642 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003567 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009125 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003427 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013167 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003724 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1245 % Double Excitation Contribution (+/-): 0.0675 % / 99.8080 % ||T1||/||T2|| : 0.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.018149 | | 3 7 | 1 1 | 184 | | 0.018149 | | 6 2 | 1 1 | 85 | | 0.012508 | | 7 3 | 1 1 | 100 | | -0.012508 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698481 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007057 Printed all double excitations greater than 0.199875 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.064600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064664 1.759607 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.339681327947801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4500 % Double Excitation Contribution (+/-): 0.1108 % / 0.4392 % ||T1||/||T2|| : 13.4467 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 | | 0.987643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008612 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007753 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010468 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008456 | | 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004854 | | 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005647 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005850 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007923 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007923 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 | | 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009755 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004690 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006417 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003168 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004494 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004494 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006702 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003624 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010197 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011730 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005286 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004761 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005167 | | 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003633 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003163 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003572 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003245 | | 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002989 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003138 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003477 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004392 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003920 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006890 | | 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003920 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006890 | | 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003138 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003477 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004392 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004017 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010354 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005367 | | 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003452 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004437 | | 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003045 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003131 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003912 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005367 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003452 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004437 | | 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003045 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003131 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003912 | | 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 | | 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003338 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004352 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005723 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003934 | | 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004968 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003771 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004838 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003460 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003139 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003902 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003711 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006939 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004352 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005723 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003934 | | 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004968 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003771 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004838 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003460 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003139 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003711 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006939 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003902 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007631 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003363 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004639 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003566 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009112 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003424 | | 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013145 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003714 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003930 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007631 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003363 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004639 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003566 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009112 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003424 | | 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013145 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003714 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 ******************************************************************************* -------------------------- 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= 0.715959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0651271763 1.7722006167 2 0.4465030776 12.1499667954 3 0.7124222150 19.3859946134 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.339218504594868 @@ 6 2 -198.957842603295262 @@ 6 3 -198.691923465842734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0341 % Double Excitation Contribution : 34.9659 % ||T1||/||T2|| : 1.3638 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 | | 0.801565 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.567575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161287 Printed all double excitations greater than 0.118264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1537 % Double Excitation Contribution : 69.8463 % ||T1||/||T2|| : 0.6571 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 | | 0.532581 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.791344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109825 Printed all double excitations greater than 0.167148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6115 % Double Excitation Contribution : 11.3885 % ||T1||/||T2|| : 2.7894 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 | | 0.916260 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.215396 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.126994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188267 Printed all double excitations greater than 0.067494 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= 0.712422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065166 1.773252 2 0.446624 12.153263 3 0.712427 19.386133 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.691918372684114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0489 % Double Excitation Contribution : 34.9511 % ||T1||/||T2|| : 1.3642 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 | | 0.801658 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.567443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161306 Printed all double excitations greater than 0.118239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1447 % Double Excitation Contribution : 69.8553 % ||T1||/||T2|| : 0.6569 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 | | 0.532489 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.791389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109808 Printed all double excitations greater than 0.167159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6171 % Double Excitation Contribution : 11.3829 % ||T1||/||T2|| : 2.7902 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 | | 0.916296 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.215322 | | 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.126981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067477 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= 0.446624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067829 1.845723 2 0.455115 12.384308 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= 0.455115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067747 1.843491 2 0.454868 12.377583 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= 0.454868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067749 1.843555 2 0.454875 12.377784 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 -198.949470484953082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0476 % Double Excitation Contribution : 33.9524 % ||T1||/||T2|| : 1.3947 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 | | 0.807843 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.558713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.162539 Printed all double excitations greater than 0.116537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5702 % Double Excitation Contribution : 70.4298 % ||T1||/||T2|| : 0.6480 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 | | 0.526397 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.794015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.108757 Printed all double excitations greater than 0.167845 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071086 1.934361 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071058 1.933597 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.333287311085002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2391 % Double Excitation Contribution : 32.7609 % ||T1||/||T2|| : 1.4326 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 | | 0.815156 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.548114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.163999 Printed all double excitations greater than 0.114474 ******************************************************************************* -------------------------- 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= 0.696276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0626892075 1.7058601111 2 0.3564145266 9.6985326201 3 0.6922548777 18.8372134471 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.341656473390088 @@ 6 2 -199.047931154335544 @@ 6 3 -198.712090803235384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7054 % Double Excitation Contribution (+/-): 0.1101 % / 9.1844 % ||T1||/||T2|| : 3.1239 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 | | 0.945109 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.289447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.190479 Printed all double excitations greater than 0.060974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2160 % Double Excitation Contribution (+/-): 1.6625 % / 43.1215 % ||T1||/||T2|| : 1.1104 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 | | 0.712591 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.624446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.148615 Printed all double excitations greater than 0.133842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2381 % Double Excitation Contribution (+/-): 0.5204 % / 3.2414 % ||T1||/||T2|| : 5.0579 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 | | 0.932261 | | 5 2 | 2 1 | 47 | | 0.277232 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100623 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.057124 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045540 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.086989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038791 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= 0.692255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062726 1.706863 2 0.356568 9.702721 3 0.692258 18.837289 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.712088019290888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7130 % Double Excitation Contribution (+/-): 0.1101 % / 9.1769 % ||T1||/||T2|| : 3.1253 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 | | 0.945148 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.289321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2011 % Double Excitation Contribution (+/-): 1.6630 % / 43.1359 % ||T1||/||T2|| : 1.1100 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 | | 0.712467 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.624546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.148595 Printed all double excitations greater than 0.133864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2401 % Double Excitation Contribution (+/-): 0.5201 % / 3.2399 % ||T1||/||T2|| : 5.0593 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 | | 0.932285 | | 5 2 | 2 1 | 47 | | 0.277189 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100585 | | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.057114 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045517 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.086974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038781 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= 0.356568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065374 1.778923 2 0.368081 10.015996 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= 0.368081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065289 1.776601 2 0.367726 10.006326 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= 0.367726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065291 1.776647 2 0.367736 10.006612 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -199.036609445634753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2367 % Double Excitation Contribution (+/-): 0.1099 % / 8.6533 % ||T1||/||T2|| : 3.2267 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 | | 0.947944 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.280366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.191036 Printed all double excitations greater than 0.059206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2239 % Double Excitation Contribution (+/-): 1.6842 % / 44.0919 % ||T1||/||T2|| : 1.0884 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 | | -0.151167 | | 5 2 | 1 1 | 46 | | 0.703625 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.630890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.147274 Printed all double excitations greater than 0.135316 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067356 1.832836 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067354 1.832809 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 -199.336991191031785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6109 % Double Excitation Contribution (+/-): 0.1099 % / 8.2792 % ||T1||/||T2|| : 3.3046 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 | | 0.949930 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.273789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057928 ******************************************************************************* -------------------------- 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= 0.715959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0651271763 1.7722006167 2 0.4465030776 12.1499667954 3 0.7124222150 19.3859946134 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.339218504594868 @@ 7 2 -198.957842603295290 @@ 7 3 -198.691923465842734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0341 % Double Excitation Contribution : 34.9659 % ||T1||/||T2|| : 1.3638 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 | | 0.801565 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.567575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161287 Printed all double excitations greater than 0.118264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1537 % Double Excitation Contribution : 69.8463 % ||T1||/||T2|| : 0.6571 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 | | 0.532581 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.791344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109825 Printed all double excitations greater than 0.167148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6115 % Double Excitation Contribution : 11.3885 % ||T1||/||T2|| : 2.7894 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 | | 0.916260 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.215396 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.126994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188267 Printed all double excitations greater than 0.067494 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= 0.712422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065166 1.773252 2 0.446624 12.153263 3 0.712427 19.386133 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.691918372684114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0489 % Double Excitation Contribution : 34.9511 % ||T1||/||T2|| : 1.3642 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 | | 0.801658 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.567443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.161306 Printed all double excitations greater than 0.118239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1447 % Double Excitation Contribution : 69.8553 % ||T1||/||T2|| : 0.6569 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 | | 0.532489 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.791389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.109808 Printed all double excitations greater than 0.167159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6171 % Double Excitation Contribution : 11.3829 % ||T1||/||T2|| : 2.7902 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 | | 0.916296 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.215322 | | 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.126981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.188273 Printed all double excitations greater than 0.067477 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= 0.446624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067829 1.845723 2 0.455115 12.384308 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= 0.455115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067747 1.843491 2 0.454868 12.377583 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= 0.454868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067749 1.843555 2 0.454875 12.377784 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 -198.949470484953082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0476 % Double Excitation Contribution : 33.9524 % ||T1||/||T2|| : 1.3947 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 | | 0.807843 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.558713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.162539 Printed all double excitations greater than 0.116537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5702 % Double Excitation Contribution : 70.4298 % ||T1||/||T2|| : 0.6480 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 | | 0.526397 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.794015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.108757 Printed all double excitations greater than 0.167845 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071086 1.934361 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071058 1.933597 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.333287311085002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2391 % Double Excitation Contribution : 32.7609 % ||T1||/||T2|| : 1.4326 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 | | 0.815156 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.548114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.163999 Printed all double excitations greater than 0.114474 ******************************************************************************* -------------------------- 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= 0.696276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0626892075 1.7058601111 2 0.3564145266 9.6985326201 3 0.6922548777 18.8372134471 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.341656473390088 @@ 7 2 -199.047931154335544 @@ 7 3 -198.712090803235355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7054 % Double Excitation Contribution (+/-): 0.1101 % / 9.1844 % ||T1||/||T2|| : 3.1239 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 | | 0.945109 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.289447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.190479 Printed all double excitations greater than 0.060974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2160 % Double Excitation Contribution (+/-): 1.6625 % / 43.1215 % ||T1||/||T2|| : 1.1104 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 | | 0.712591 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.624446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.148615 Printed all double excitations greater than 0.133842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2381 % Double Excitation Contribution (+/-): 0.5204 % / 3.2414 % ||T1||/||T2|| : 5.0579 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 | | 0.932261 | | 5 3 | 2 1 | 55 | | 0.277232 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100623 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.057124 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045540 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.086989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038791 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= 0.692255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062726 1.706863 2 0.356568 9.702721 3 0.692258 18.837289 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.712088019290888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7130 % Double Excitation Contribution (+/-): 0.1101 % / 9.1769 % ||T1||/||T2|| : 3.1253 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 | | 0.945148 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.289321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2011 % Double Excitation Contribution (+/-): 1.6630 % / 43.1359 % ||T1||/||T2|| : 1.1100 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 | | 0.712467 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.624546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.148595 Printed all double excitations greater than 0.133864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2401 % Double Excitation Contribution (+/-): 0.5201 % / 3.2399 % ||T1||/||T2|| : 5.0593 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 | | 0.932285 | | 5 3 | 2 1 | 55 | | 0.277189 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100585 | | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.057114 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045517 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.086974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038781 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= 0.356568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065374 1.778923 2 0.368081 10.015996 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= 0.368081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065289 1.776601 2 0.367726 10.006326 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= 0.367726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065291 1.776647 2 0.367736 10.006612 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -199.036609445634753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2367 % Double Excitation Contribution (+/-): 0.1099 % / 8.6533 % ||T1||/||T2|| : 3.2267 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 | | 0.947944 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.280366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.191036 Printed all double excitations greater than 0.059206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2239 % Double Excitation Contribution (+/-): 1.6842 % / 44.0919 % ||T1||/||T2|| : 1.0884 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 | | -0.151167 | | 5 3 | 1 1 | 54 | | 0.703625 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.630890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.147274 Printed all double excitations greater than 0.135316 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067356 1.832836 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067354 1.832809 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 -199.336991191031814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6109 % Double Excitation Contribution (+/-): 0.1099 % / 8.2792 % ||T1||/||T2|| : 3.3046 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 | | 0.949930 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.273789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057928 ******************************************************************************* -------------------------- 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= 0.810530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063857028 2.8949022332 2 0.4641907344 12.6312724213 3 0.7881882501 21.4476933023 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.297959978097794 @@ 8 2 -198.940154946459188 @@ 8 3 -198.616157430825581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||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 7 | 1 1 | 86 | | 0.008219 | | 3 6 | 1 1 | 71 | | -0.008220 | | 6 3 | 1 1 | 40 | | -0.005858 | | 7 2 | 1 1 | 25 | | 0.005859 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699259 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.003290 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6313 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 7 | 1 1 | 86 | | 0.012386 | | 3 6 | 1 1 | 71 | | 0.012386 | | 6 3 | 1 1 | 40 | | 0.008368 | | 7 2 | 1 1 | 25 | | 0.008368 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690636 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.004725 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9238 % Double Excitation Contribution : 99.0762 % ||T1||/||T2|| : 0.0966 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 | | -0.065753 | | 3 6 | 1 1 | 71 | | -0.065915 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.389750 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.559605 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.389681 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.559731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.019223 Printed all double excitations greater than 0.199074 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= 0.788188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107098 2.914293 2 0.466295 12.688546 3 0.789103 21.472578 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= 0.789103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107069 2.913505 2 0.466209 12.686204 3 0.789065 21.471563 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.615280242634128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||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 7 | 1 1 | 86 | | 0.008259 | | 3 6 | 1 1 | 71 | | -0.008258 | | 6 3 | 1 1 | 40 | | -0.005886 | | 7 2 | 1 1 | 25 | | 0.005886 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699252 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.003302 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0571 % Double Excitation Contribution : 99.9429 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.012562 | | 3 6 | 1 1 | 71 | | 0.012561 | | 6 3 | 1 1 | 40 | | 0.008458 | | 7 2 | 1 1 | 25 | | 0.008458 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690465 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.004778 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0211 % Double Excitation Contribution : 98.9789 % ||T1||/||T2|| : 0.1016 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 | | -0.069280 | | 3 6 | 1 1 | 71 | | -0.069252 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.390358 | | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.558734 | | 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.390386 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.558682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.020210 Printed all double excitations greater than 0.198976 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= 0.466209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116567 3.171952 2 0.492574 13.403629 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= 0.492574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115843 3.152252 2 0.490667 13.351731 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= 0.490667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115896 3.153685 2 0.490806 13.355520 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= 0.490806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115892 3.153581 2 0.490796 13.355241 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.913549590749909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0292 % Double Excitation Contribution : 99.9708 % ||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 7 | 1 1 | 86 | | 0.008677 | | 3 6 | 1 1 | 71 | | -0.008677 | | 6 3 | 1 1 | 40 | | -0.006083 | | 7 2 | 1 1 | 25 | | 0.006083 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699128 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003417 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0736 % Double Excitation Contribution : 99.9264 % ||T1||/||T2|| : 0.0271 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 | | 0.014695 | | 3 6 | 1 1 | 71 | | 0.014695 | | 6 3 | 1 1 | 40 | | 0.009576 | | 7 2 | 1 1 | 25 | | 0.009576 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688452 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.005426 Printed all double excitations greater than 0.199926 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125465 3.414073 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125238 3.407899 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125243 3.408046 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 -199.279102290771874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||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 7 | 1 1 | 86 | | 0.009085 | | 3 6 | 1 1 | 71 | | -0.009085 | | 6 3 | 1 1 | 40 | | -0.006296 | | 7 2 | 1 1 | 25 | | 0.006296 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699020 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.003534 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 7.92510889D-01 8.94228360D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.10834003 2 0.37448928 3 0.79251089 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 8.942284D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.792929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1083400859 2.9480837028 2 0.3744894070 10.1903751369 3 0.7704891275 20.9660756784 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.296005594989055 @@ 8 2 -199.029856273872724 @@ 8 3 -198.633856553375438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1088 % Double Excitation Contribution (+/-): 0.0700 % / 99.8212 % ||T1||/||T2|| : 0.0330 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 | | -0.016517 | | 3 6 | 1 1 | 71 | | -0.016517 | | 6 3 | 1 1 | 40 | | 0.011684 | | 7 2 | 1 1 | 25 | | 0.011684 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698736 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.006596 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1489 % Double Excitation Contribution (+/-): 0.0895 % / 99.7615 % ||T1||/||T2|| : 0.0386 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 | | -0.019021 | | 3 6 | 1 1 | 71 | | 0.019021 | | 6 3 | 1 1 | 40 | | -0.013658 | | 7 2 | 1 1 | 25 | | 0.013658 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690612 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.007718 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9344 % Double Excitation Contribution (+/-): 1.2049 % / 94.8607 % ||T1||/||T2|| : 0.2024 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 | | -0.134501 | | 3 6 | 1 1 | 71 | | -0.134556 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.382768 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.545318 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.382785 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.545339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.039671 Printed all double excitations greater than 0.196026 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= 0.770489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109048 2.967335 2 0.376688 10.250213 3 0.771401 20.990877 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= 0.771401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109019 2.966560 2 0.376599 10.247793 3 0.771365 20.989917 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.632980404884819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 0.0699 % / 99.8206 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.016586 | | 3 6 | 1 1 | 71 | | -0.016585 | | 6 3 | 1 1 | 40 | | 0.011727 | | 7 2 | 1 1 | 25 | | 0.011727 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698729 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.006617 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1521 % Double Excitation Contribution (+/-): 0.0896 % / 99.7583 % ||T1||/||T2|| : 0.0390 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 | | -0.019296 | | 3 6 | 1 1 | 71 | | 0.019296 | | 6 3 | 1 1 | 40 | | -0.013814 | | 7 2 | 1 1 | 25 | | 0.013814 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690432 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.007801 Printed all double excitations greater than 0.199848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2892 % Double Excitation Contribution (+/-): 1.1959 % / 94.5149 % ||T1||/||T2|| : 0.2117 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 | | -0.140531 | | 3 6 | 1 1 | 71 | | -0.140520 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.382773 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.543713 | | 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.382769 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.543721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.041421 Printed all double excitations greater than 0.195664 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= 0.376599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120328 3.274284 2 0.409205 11.135029 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= 0.409205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119466 3.250848 2 0.406878 11.071704 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= 0.406878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119529 3.252555 2 0.407045 11.076268 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= 0.407045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119525 3.252434 2 0.407033 11.075936 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.997312492579766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1188 % Double Excitation Contribution (+/-): 0.0683 % / 99.8129 % ||T1||/||T2|| : 0.0345 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 | | -0.017578 | | 3 6 | 1 1 | 71 | | -0.017578 | | 6 3 | 1 1 | 40 | | 0.012211 | | 7 2 | 1 1 | 25 | | 0.012211 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698570 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.006893 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2026 % Double Excitation Contribution (+/-): 0.0900 % / 99.7074 % ||T1||/||T2|| : 0.0451 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 | | -0.023243 | | 3 6 | 1 1 | 71 | | 0.023243 | | 6 3 | 1 1 | 40 | | -0.016027 | | 7 2 | 1 1 | 25 | | 0.016027 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687907 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.009003 Printed all double excitations greater than 0.199797 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126726 3.448396 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126556 3.443769 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126560 3.443878 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 -199.277785488696338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1246 % Double Excitation Contribution (+/-): 0.0675 % / 99.8079 % ||T1||/||T2|| : 0.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.018160 | | 3 6 | 1 1 | 71 | | -0.018160 | | 6 3 | 1 1 | 40 | | 0.012511 | | 7 2 | 1 1 | 25 | | 0.012511 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698479 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007059 Printed all double excitations greater than 0.199875 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6760039984 Total MP2 energy: -199.3684790857 Total CC2 energy: -199.3871849156 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8006377 | 21.78646 | 175719.655 | 89.25 | | ^1Ag | 2 | 0.8111126 | 22.07150 | 178018.637 | 84.97 | | ^1Ag | 3 | 0.8416198 | 22.90164 | 184714.197 | 83.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7696712 | 20.94382 | 168923.296 | 96.55 | | ^3Ag | 2 | 0.7902021 | 21.50249 | 173429.320 | 95.57 | | ^3Ag | 3 | 0.8123735 | 22.10581 | 178295.367 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0699062 | 1.90224 | 15342.635 | 91.57 | | ^1B3u | 2 | 0.7004947 | 19.06143 | 153740.814 | 86.67 | | ^1B3u | 3 | 0.7444528 | 20.25759 | 163388.512 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0380750 | 1.03607 | 8356.501 | 97.92 | | ^3B3u | 2 | 0.6898693 | 18.77230 | 151408.816 | 95.04 | | ^3B3u | 3 | 0.7255859 | 19.74420 | 159247.689 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0699062 | 1.90224 | 15342.635 | 91.57 | | ^1B2u | 2 | 0.7004947 | 19.06143 | 153740.814 | 86.67 | | ^1B2u | 3 | 0.7444528 | 20.25759 | 163388.512 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0380750 | 1.03607 | 8356.501 | 97.92 | | ^3B2u | 2 | 0.6898693 | 18.77230 | 151408.816 | 95.04 | | ^3B2u | 3 | 0.7255859 | 19.74420 | 159247.689 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8006380 | 21.78647 | 175719.733 | 88.71 | | ^1B1g | 2 | 0.8014589 | 21.80881 | 175899.898 | 88.95 | | ^1B1g | 3 | 0.8895986 | 24.20721 | 195244.330 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7902025 | 21.50250 | 173429.396 | 95.57 | | ^3B1g | 2 | 0.8013200 | 21.80503 | 175869.402 | 94.92 | | ^3B1g | 3 | 0.8764061 | 23.84822 | 192348.914 | 96.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4424236 | 12.03896 | 97100.755 | 96.26 | | ^1B1u | 2 | 0.7637800 | 20.78351 | 167630.339 | 90.40 | | ^1B1u | 3 | 0.8039110 | 21.87553 | 176438.061 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0674420 | 1.83519 | 14801.806 | 99.51 | | ^3B1u | 2 | 0.7356955 | 20.01929 | 161466.502 | 96.67 | | ^3B1u | 3 | 0.7534729 | 20.50304 | 165368.192 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1136346 | 3.09216 | 24939.918 | 90.14 | | ^1B2g | 2 | 0.6644065 | 18.07942 | 145820.361 | 89.76 | | ^1B2g | 3 | 0.7751753 | 21.09359 | 170131.310 | 89.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0902214 | 2.45505 | 19801.305 | 97.70 | | ^3B2g | 2 | 0.6538132 | 17.79116 | 143495.416 | 95.90 | | ^3B2g | 3 | 0.7648487 | 20.81259 | 167864.887 | 95.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1136346 | 3.09216 | 24939.918 | 90.14 | | ^1B3g | 2 | 0.6644065 | 18.07942 | 145820.361 | 89.76 | | ^1B3g | 3 | 0.7751753 | 21.09359 | 170131.310 | 89.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0902214 | 2.45505 | 19801.305 | 97.70 | | ^3B3g | 2 | 0.6538132 | 17.79116 | 143495.416 | 95.90 | | ^3B3g | 3 | 0.7648487 | 20.81259 | 167864.887 | 95.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7637797 | 20.78350 | 167630.275 | 90.40 | | ^1Au | 2 | 0.7649565 | 20.81553 | 167888.551 | 90.54 | | ^1Au | 3 | 0.9251530 | 25.17469 | 203047.614 | 90.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7534711 | 20.50299 | 165367.790 | 96.13 | | ^3Au | 2 | 0.7650980 | 20.81938 | 167919.611 | 95.74 | | ^3Au | 3 | 0.9142241 | 24.87730 | 200649.000 | 95.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5865472477 2 ^1Ag -198.5760723168 3 ^1Ag -198.5455651004 1 ^3Ag -198.6175137400 2 ^3Ag -198.5969827846 3 ^3Ag -198.5748114438 1 ^1B3u -199.3172787254 2 ^1B3u -198.6866902166 3 ^1B3u -198.6427320710 1 ^3B3u -199.3491098944 2 ^3B3u -198.6973155839 3 ^3B3u -198.6615990487 1 ^1B2u -199.3172787254 2 ^1B2u -198.6866902166 3 ^1B2u -198.6427320710 1 ^3B2u -199.3491098944 2 ^3B2u -198.6973155839 3 ^3B2u -198.6615990487 1 ^1B1g -198.5865468953 2 ^1B1g -198.5857260034 3 ^1B1g -198.4975862844 1 ^3B1g -198.5969824355 2 ^3B1g -198.5858649516 3 ^3B1g -198.5107787682 1 ^1B1u -198.9447613190 2 ^1B1u -198.6234048868 3 ^1B1u -198.5832739491 1 ^3B1u -199.3197429238 2 ^3B1u -198.6514893958 3 ^3B1u -198.6337119849 1 ^1B2g -199.2735502848 2 ^1B2g -198.7227784594 3 ^1B2g -198.6120096239 1 ^3B2g -199.2969635302 2 ^3B2g -198.7333716863 3 ^3B2g -198.6223362062 1 ^1B3g -199.2735502848 2 ^1B3g -198.7227784594 3 ^1B3g -198.6120096239 1 ^3B3g -199.2969635302 2 ^3B3g -198.7333716863 3 ^3B3g -198.6223362062 1 ^1Au -198.6234051762 2 ^1Au -198.6222283840 3 ^1Au -198.4620319047 1 ^3Au -198.6337138193 2 ^3Au -198.6220868663 3 ^3Au -198.4729607961 Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3871849156 Total CCSD energy: -199.3670204201 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2555416 | 6.95364 | 56084.897 | 0.10 | | ^1Ag | 2 | 0.2574727 | 7.00619 | 56508.717 | 0.12 | | ^1Ag | 3 | 0.6016744 | 16.37239 | 132052.267 | 13.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7890070 | 21.46997 | 173167.019 | 97.56 | | ^3Ag | 2 | 0.8024574 | 21.83598 | 176119.047 | 97.60 | | ^3Ag | 3 | 0.8279118 | 22.52863 | 181705.644 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0575329 | 1.56555 | 12627.002 | 85.04 | | ^1B3u | 2 | 0.6081259 | 16.54795 | 133468.211 | 14.57 | | ^1B3u | 3 | 0.7576176 | 20.61582 | 166277.847 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0312636 | 0.85073 | 6861.577 | 96.87 | | ^3B3u | 2 | 0.5363742 | 14.59548 | 117720.529 | 29.70 | | ^3B3u | 3 | 0.7250032 | 19.72834 | 159119.814 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0575329 | 1.56555 | 12627.002 | 85.04 | | ^1B2u | 2 | 0.6081259 | 16.54795 | 133468.211 | 14.57 | | ^1B2u | 3 | 0.7576176 | 20.61582 | 166277.847 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0312636 | 0.85073 | 6861.577 | 96.87 | | ^3B2u | 2 | 0.5363742 | 14.59548 | 117720.529 | 29.70 | | ^3B2u | 3 | 0.7250032 | 19.72834 | 159119.814 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2555408 | 6.95362 | 56084.724 | 0.05 | | ^1B1g | 2 | 0.7418629 | 20.18712 | 162820.081 | 0.94 | | ^1B1g | 3 | 0.8501087 | 23.13264 | 186577.298 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2529568 | 6.88330 | 55517.600 | 0.20 | | ^3B1g | 2 | 0.6593577 | 17.94204 | 144712.296 | 1.56 | | ^3B1g | 3 | 0.8279096 | 22.52857 | 181705.163 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4403614 | 11.98284 | 96648.151 | 92.70 | | ^1B1u | 2 | 0.7352363 | 20.00680 | 161365.713 | 1.55 | | ^1B1u | 3 | 0.7745180 | 21.07571 | 169987.053 | 7.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0434309 | 1.18182 | 9531.991 | 99.52 | | ^3B1u | 2 | 0.2613862 | 7.11268 | 57367.630 | 0.23 | | ^3B1u | 3 | 0.2622760 | 7.13689 | 57562.938 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0899582 | 2.44789 | 19743.545 | 79.90 | | ^1B2g | 2 | 0.5742669 | 15.62660 | 126037.006 | 19.99 | | ^1B2g | 3 | 0.7159587 | 19.48223 | 157134.772 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0772322 | 2.10160 | 16950.509 | 95.71 | | ^3B2g | 2 | 0.4951043 | 13.47247 | 108662.827 | 39.38 | | ^3B2g | 3 | 0.6962758 | 18.94663 | 152814.864 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0899582 | 2.44789 | 19743.545 | 79.90 | | ^1B3g | 2 | 0.5742669 | 15.62660 | 126037.006 | 19.99 | | ^1B3g | 3 | 0.7159587 | 19.48223 | 157134.772 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0772322 | 2.10160 | 16950.509 | 95.71 | | ^3B3g | 2 | 0.4951043 | 13.47247 | 108662.827 | 39.38 | | ^3B3g | 3 | 0.6962758 | 18.94663 | 152814.864 | 97.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2600193 | 7.07548 | 57067.633 | 0.06 | | ^1Au | 2 | 0.7352363 | 20.00680 | 161365.718 | 1.55 | | ^1Au | 3 | 0.8105300 | 22.05564 | 177890.770 | 92.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2613863 | 7.11268 | 57367.651 | 0.23 | | ^3Au | 2 | 0.6511681 | 17.71918 | 142914.874 | 1.76 | | ^3Au | 3 | 0.7929293 | 21.57670 | 174027.859 | 98.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1114788222 2 ^1Ag -199.1095477567 3 ^1Ag -198.7653460173 1 ^3Ag -198.5780134194 2 ^3Ag -198.5645629880 3 ^3Ag -198.5391085801 1 ^1B3u -199.3094875667 2 ^1B3u -198.7588945000 3 ^1B3u -198.6094027970 1 ^3B3u -199.3357567763 2 ^3B3u -198.8306462186 3 ^3B3u -198.6420171952 1 ^1B2u -199.3094875667 2 ^1B2u -198.7588945000 3 ^1B2u -198.6094027970 1 ^3B2u -199.3357567763 2 ^3B2u -198.8306462186 3 ^3B2u -198.6420171952 1 ^1B1g -199.1114796120 2 ^1B1g -198.6251575372 3 ^1B1g -198.5169116942 1 ^3B1g -199.1140636205 2 ^3B1g -198.7076626778 3 ^3B1g -198.5391107726 1 ^1B1u -198.9266590407 2 ^1B1u -198.6317841253 3 ^1B1u -198.5925024109 1 ^3B1u -199.3235894710 2 ^3B1u -199.1056342609 3 ^3B1u -199.1047443738 1 ^1B2g -199.2770622081 2 ^1B2g -198.7927535603 3 ^1B2g -198.6510617138 1 ^3B2g -199.2897882159 2 ^3B2g -198.8719161465 3 ^3B2g -198.6707446609 1 ^1B3g -199.2770622081 2 ^1B3g -198.7927535603 3 ^1B3g -198.6510617138 1 ^3B3g -199.2897882159 2 ^3B3g -198.8719161465 3 ^3B3g -198.6707446609 1 ^1Au -199.1070011487 2 ^1Au -198.6317841024 3 ^1Au -198.5564904255 1 ^3Au -199.1056341654 2 ^3Au -198.7158523369 3 ^3Au -198.5740911458 Total SCF energy: -198.6760039984 Total RSTAR energy: -199.3670204201 Total CC3 energy: -199.4043456809 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1193687 | 3.24819 | 26198.400 | 0.06 | | ^1Ag | 2 | 0.1223947 | 3.33053 | 26862.529 | 0.07 | | ^1Ag | 3 | 0.4792496 | 13.04105 | 105183.134 | 7.04 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7793469 | 21.20711 | 171046.875 | 63.70 | | ^3Ag | 2 | 0.7879860 | 21.44219 | 172942.943 | 86.56 | | ^3Ag | 3 | 0.7999916 | 21.76888 | 175577.852 | 93.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0497171 | 1.35287 | 10911.636 | 76.72 | | ^1B3u | 2 | 0.4797056 | 13.05345 | 105283.210 | 20.25 | | ^1B3u | 3 | 0.7513607 | 20.44556 | 164904.605 | 84.57 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0309073 | 0.84103 | 6783.368 | 94.86 | | ^3B3u | 2 | 0.4017719 | 10.93277 | 88178.747 | 38.49 | | ^3B3u | 3 | 0.7166515 | 19.50108 | 157286.823 | 94.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0497171 | 1.35287 | 10911.636 | 76.72 | | ^1B2u | 2 | 0.4797056 | 13.05345 | 105283.210 | 20.25 | | ^1B2u | 3 | 0.7513607 | 20.44556 | 164904.605 | 84.57 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0309073 | 0.84103 | 6783.368 | 94.86 | | ^3B2u | 2 | 0.4017719 | 10.93277 | 88178.747 | 38.49 | | ^3B2u | 3 | 0.7166515 | 19.50108 | 157286.823 | 94.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1193672 | 3.24815 | 26198.073 | 0.03 | | ^1B1g | 2 | 0.4988254 | 13.57373 | 109479.526 | 0.07 | | ^1B1g | 3 | 0.7960064 | 21.66044 | 174703.218 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1152893 | 3.13718 | 25303.084 | 0.11 | | ^3B1g | 2 | 0.4179692 | 11.37352 | 91733.634 | 0.21 | | ^3B1g | 3 | 0.7825581 | 21.29449 | 171751.642 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4151459 | 11.29669 | 91113.988 | 86.33 | | ^1B1u | 2 | 0.4907993 | 13.35533 | 107717.989 | 0.07 | | ^1B1u | 3 | 0.5673017 | 15.43707 | 124508.336 | 10.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0646644 | 1.75961 | 14192.185 | 99.45 | | ^3B1u | 2 | 0.1265606 | 3.44389 | 27776.847 | 0.12 | | ^3B1u | 3 | 0.1276213 | 3.47275 | 28009.641 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0710584 | 1.93360 | 15595.509 | 67.24 | | ^1B2g | 2 | 0.4548752 | 12.37778 | 99833.565 | 29.57 | | ^1B2g | 3 | 0.7124273 | 19.38613 | 156359.719 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0673545 | 1.83281 | 14782.602 | 91.61 | | ^3B2g | 2 | 0.3677362 | 10.00661 | 80708.774 | 54.22 | | ^3B2g | 3 | 0.6922577 | 18.83729 | 151932.994 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0710584 | 1.93360 | 15595.509 | 67.24 | | ^1B3g | 2 | 0.4548752 | 12.37778 | 99833.565 | 29.57 | | ^1B3g | 3 | 0.7124273 | 19.38613 | 156359.719 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0673545 | 1.83281 | 14782.602 | 91.61 | | ^3B3g | 2 | 0.3677362 | 10.00661 | 80708.774 | 54.22 | | ^3B3g | 3 | 0.6922577 | 18.83729 | 151932.994 | 96.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1252434 | 3.40805 | 27487.747 | 0.03 | | ^1Au | 2 | 0.4907961 | 13.35524 | 107717.290 | 0.07 | | ^1Au | 3 | 0.7890654 | 21.47156 | 173179.845 | 1.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1265602 | 3.44388 | 27776.751 | 0.12 | | ^3Au | 2 | 0.4070332 | 11.07594 | 89333.458 | 0.20 | | ^3Au | 3 | 0.7713653 | 20.98992 | 169295.108 | 4.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.2849769846 2 ^1Ag -199.2819509932 3 ^1Ag -198.9250960573 1 ^3Ag -198.6249987679 2 ^3Ag -198.6163596480 3 ^3Ag -198.6043541165 1 ^1B3u -199.3546286104 2 ^1B3u -198.9246400735 3 ^1B3u -198.6529850107 1 ^3B3u -199.3734383839 2 ^3B3u -199.0025737437 3 ^3B3u -198.6876941771 1 ^1B2u -199.3546286104 2 ^1B2u -198.9246400735 3 ^1B2u -198.6529850107 1 ^3B2u -199.3734383839 2 ^3B2u -199.0025737437 3 ^3B2u -198.6876941771 1 ^1B1g -199.2849784754 2 ^1B1g -198.9055202515 3 ^1B1g -198.6083392422 1 ^3B1g -199.2890563441 2 ^3B1g -198.9863764858 3 ^3B1g -198.6217876123 1 ^1B1u -198.9891998015 2 ^1B1u -198.9135464068 3 ^1B1u -198.8370439543 1 ^3B1u -199.3396813279 2 ^3B1u -199.2777850529 3 ^3B1u -199.2767243662 1 ^1B2g -199.3332873111 2 ^1B2g -198.9494704850 3 ^1B2g -198.6919183727 1 ^3B2g -199.3369911910 2 ^3B2g -199.0366094456 3 ^3B2g -198.7120880193 1 ^1B3g -199.3332873111 2 ^1B3g -198.9494704850 3 ^1B3g -198.6919183727 1 ^3B3g -199.3369911910 2 ^3B3g -199.0366094456 3 ^3B3g -198.7120880193 1 ^1Au -199.2791022908 2 ^1Au -198.9135495907 3 ^1Au -198.6152802426 1 ^3Au -199.2777854887 2 ^3Au -198.9973124926 3 ^3Au -198.6329804049 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 204167.566 51166.852 Date and time (Linux) : Thu Jan 23 10:16:22 2020 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 56 hours 42 minutes 51 seconds Total wall time used in DALTON: 14 hours 12 minutes 48 seconds Date and time (Linux) : Thu Jan 23 10:16:22 2020 Host name : nazare076.cluster