************************************************************************ *************** 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 20:10:12 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 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 23.940426 0.000000 1.000000 0.000000 IC 23.940426 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21109.86 MHz ( 0.704149 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 2.29 seconds Total CPU time used in HERMIT: 2.47 seconds Total wall time used in HERMIT: 0.62 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 -26.384509 -1.713452 -0.797572 Huckel EHT eigenvalues for symmetry : 2 -0.780948 Huckel EHT eigenvalues for symmetry : 3 -0.780948 Huckel EHT eigenvalues for symmetry : 5 -26.383495 -1.489650 -0.601723 Huckel EHT eigenvalues for symmetry : 6 -0.679052 Huckel EHT eigenvalues for symmetry : 7 -0.679052 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:10:13 2020 Host name : nazare065.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.648213812 1.84D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002300 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.727883702 3.40D-01 -7.97D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001509 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.731760338 6.49D-02 -3.88D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002379 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.732125013 2.36D-02 -3.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001903 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.732154073 5.37D-03 -2.91D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002072 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.732155453 8.25D-04 -1.38D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002025 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.732155497 7.76D-05 -4.36D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002029 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.732155497 6.25D-06 -2.72D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002029 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.732155497 6.46D-07 -3.04D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.732155497147 6.46D-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 -26.44059481 -1.69802106 -0.69067129 0.45182673 0.67022347 1.47053330 1.77338962 1.99466028 2.18216474 3.92772857 4.23591959 5.07381963 5.20139232 5.24450388 6.15960287 11.03851021 11.78857191 11.79190370 11.91768455 14.14450843 14.86570162 14.88181342 15.00457427 2 B3u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962 4.45911862 5.11950754 5.29664033 11.64912170 11.87023712 14.28213809 14.87607459 15.00427625 15.13952538 31.17493138 33.75475754 3 B2u -0.78347049 0.54749054 1.37382998 2.07109848 4.11883962 4.45911862 5.11950754 5.29664033 11.64912170 11.87023712 14.28213809 14.87607459 15.00427625 15.13952538 31.17493138 33.75475754 4 B1g 1.47053330 4.23591959 5.20139232 11.78857191 11.91768455 14.88181342 15.00457427 31.20218817 5 B1u -26.44042497 -1.53570966 -0.02129679 0.52101793 0.87886569 1.68197412 2.02024030 2.30789077 3.16272101 4.71652868 5.10721412 5.33783250 5.43222026 5.56866486 7.09207860 11.20724553 11.91882713 11.92992244 12.41796705 14.60529422 14.90529860 14.94372165 6 B2g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802 5.01285137 5.24111467 5.91253658 11.89064889 12.15004742 14.33777787 14.86340463 15.17554417 15.85450194 31.51997375 34.12406833 7 B3g -0.69406535 0.65728448 2.05088683 2.26432539 4.52819802 5.01285137 5.24111467 5.91253658 11.89064889 12.15004742 14.33777787 14.86340463 15.17554417 15.85450194 31.51997375 34.12406833 8 Au 1.68197412 4.71652868 5.33783250 11.91882713 11.92992244 14.90529860 15.28770830 31.34375476 E(LUMO) : -0.02129679 au (symmetry 5) - E(HOMO) : -0.69067129 au (symmetry 1) ------------------------------------------ gap : 0.66937449 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.577 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.732155497147 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -225.732155497147 @ Final gradient norm: 0.000000645804 Date and time (Linux) : Wed Jan 22 20:10:13 2020 Host name : nazare065.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 -0.0049 0.0016 -0.0863 -0.0180 0.0000 0.0821 2 F :s 0.0039 0.6648 0.1263 -0.0483 -0.0210 0.0000 0.6195 3 F :s -0.0001 0.0033 -0.0013 0.8709 0.2463 -0.0000 -0.7360 4 F :s -0.0013 0.0031 -0.0016 -0.0529 -0.0237 0.0000 0.9816 5 F :s -0.0017 -0.0207 0.0652 -3.1267 -0.5471 0.0000 0.9024 6 F :pz -0.0038 -0.0515 0.6293 0.0656 -0.2795 0.0000 -0.2456 7 F :pz 0.0019 0.0011 -0.0121 -0.1026 0.6301 -0.0000 0.1958 8 F :pz 0.0024 -0.0050 0.0329 0.5047 -2.8661 0.0000 -0.9022 9 F :pz 0.0009 0.0069 0.0052 -0.3019 1.3075 -0.0000 0.4189 10 F :dxx -0.0006 0.0015 0.0007 0.0319 0.0071 -0.0034 -0.0226 11 F :dyy -0.0006 0.0015 0.0007 0.0319 0.0071 0.0034 -0.0226 12 F :dzz -0.0001 0.0012 -0.0012 0.0310 0.0057 0.0000 -0.0304 13 F :dxx 0.0013 -0.0019 0.0006 0.0581 0.0110 -0.0284 -0.0331 14 F :dyy 0.0013 -0.0019 0.0006 0.0581 0.0110 0.0284 -0.0331 15 F :dzz -0.0008 0.0011 -0.0035 0.0662 0.0382 -0.0000 -0.0911 16 F :dxx 0.0001 0.0012 -0.0009 0.5708 0.1488 -0.3598 -0.2160 17 F :dyy 0.0001 0.0012 -0.0009 0.5708 0.1488 0.3598 -0.2160 18 F :dzz 0.0001 0.0061 -0.0194 0.5796 0.1868 -0.0000 -0.7224 19 F :fxxz -0.0001 -0.0002 0.0002 -0.0029 0.0130 -0.0012 0.0009 20 F :fyyz -0.0001 -0.0002 0.0002 -0.0029 0.0130 0.0012 0.0009 21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 0.0109 0.0000 0.0058 22 F :fxxz -0.0001 0.0007 -0.0032 -0.0557 0.2871 0.0093 0.1081 23 F :fyyz -0.0001 0.0007 -0.0032 -0.0557 0.2871 -0.0093 0.1081 24 F :fzzz -0.0001 -0.0012 0.0004 -0.0516 0.3001 0.0000 0.0788 25 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 0.0078 -0.0117 26 F :g500 -0.0003 0.0006 0.0002 0.0216 0.0069 -0.0000 -0.0233 27 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 0.0070 -0.0155 28 F :g500 -0.0002 0.0003 0.0001 0.0108 0.0034 -0.0078 -0.0117 29 F :g500 -0.0001 0.0004 0.0000 0.0206 0.0039 -0.0070 -0.0155 Orbital 8 9 10 11 12 13 1 F :s -0.2165 0.0074 0.1065 0.0000 -0.3668 0.0000 2 F :s -1.2415 -0.0123 0.2113 0.0000 -0.7834 0.0000 3 F :s 2.2056 0.0798 -1.5433 -0.0000 5.0158 0.0000 4 F :s -2.2839 -0.0583 2.4845 0.0000 -8.1163 -0.0000 5 F :s -3.5114 -0.0183 0.8383 0.0000 -2.6256 -0.0000 6 F :pz -0.1053 0.7294 0.2271 -0.0000 0.2697 -0.0000 7 F :pz 0.0775 1.7699 -0.5668 0.0000 -0.5461 0.0000 8 F :pz -0.2615 -7.3810 3.0321 0.0000 3.0513 -0.0000 9 F :pz 0.2244 0.8971 -0.3639 -0.0000 -0.3260 0.0000 10 F :dxx 0.0738 0.0002 -0.0591 -0.0046 0.1540 -0.0741 11 F :dyy 0.0738 0.0002 -0.0591 0.0046 0.1540 0.0741 12 F :dzz 0.0657 -0.0084 -0.0160 -0.0000 0.1562 -0.0000 13 F :dxx 0.1655 0.0008 -0.0860 -0.0044 0.3695 -0.0207 14 F :dyy 0.1655 0.0008 -0.0860 0.0044 0.3695 0.0207 15 F :dzz 0.1534 0.0349 -0.1880 0.0000 0.3890 0.0000 16 F :dxx 1.3405 0.1009 -0.3616 -0.0127 1.3167 0.2381 17 F :dyy 1.3405 0.1009 -0.3616 0.0127 1.3167 -0.2381 18 F :dzz 0.9933 -0.0820 -0.5071 -0.0000 1.2944 0.0000 19 F :fxxz -0.0014 0.0297 -0.0451 0.0353 -0.0352 -0.0017 20 F :fyyz -0.0014 0.0297 -0.0451 -0.0353 -0.0352 0.0017 21 F :fzzz -0.0008 0.0286 -0.0165 -0.0000 -0.0312 -0.0000 22 F :fxxz 0.0228 0.7829 -0.2352 -0.3590 -0.4280 0.0344 23 F :fyyz 0.0228 0.7829 -0.2352 0.3590 -0.4280 -0.0344 24 F :fzzz 0.0302 0.8181 -0.5848 -0.0000 -0.4714 0.0000 25 F :g500 0.0244 0.0008 -0.0283 -0.0032 0.0552 -0.0481 26 F :g500 0.0487 0.0015 -0.0566 -0.0000 0.1103 0.0000 27 F :g500 0.0512 -0.0007 -0.0259 0.0004 0.1115 -0.0486 28 F :g500 0.0244 0.0008 -0.0283 0.0032 0.0552 0.0481 29 F :g500 0.0512 -0.0007 -0.0259 -0.0004 0.1115 0.0486 30 F :g500 0.0257 -0.0040 0.0104 -0.0000 0.0556 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759 2 F :px -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599 3 F :px 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771 4 F :px -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763 5 F :dxz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338 6 F :dxz -0.0024 0.0006 -0.0500 0.0103 0.0021 0.0000 -0.0147 7 F :dxz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301 8 F :fxxx 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725 9 F :fxyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725 10 F :fxzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715 11 F :fxxx -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306 12 F :fxyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306 13 F :fxzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189 14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225 15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225 16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 -0.0000 -0.0188 Orbital 8 9 10 11 1 F :px 0.1372 0.2715 0.0000 5.3254 2 F :px -0.2465 -0.1699 -0.0000 -2.5372 3 F :px 1.4187 -0.3066 -0.0000 -5.8628 4 F :px -0.1643 -0.0411 -0.0000 -1.0777 5 F :dxz 0.1436 0.0336 0.0000 0.0031 6 F :dxz 0.0607 -0.1476 -0.0000 -0.0955 7 F :dxz -0.4365 0.0192 -0.0000 -0.0062 8 F :fxxx -0.0172 0.0167 -0.0000 0.0586 9 F :fxyy -0.0172 0.0167 0.0000 0.0586 10 F :fxzz -0.0151 -0.0093 0.0000 0.0007 11 F :fxxx -0.2222 0.0308 -0.0009 0.5661 12 F :fxyy -0.2222 0.0308 0.0027 0.5661 13 F :fxzz -0.2130 0.0086 0.0000 0.5897 14 F :g500 0.0896 0.1783 -0.1443 0.0042 15 F :g500 0.0896 0.1783 0.4329 0.0042 16 F :g500 0.0950 -0.2005 0.0000 0.0208 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6952 -0.3483 -0.1320 -0.7042 -0.0246 0.0000 0.5759 2 F :py -0.0056 0.4947 -0.1600 -1.6133 -0.2449 -0.0000 -1.2599 3 F :py 0.0001 -2.3541 0.7058 6.9821 1.2303 0.0000 6.8771 4 F :py -0.0142 1.1037 -0.1253 -0.6822 -0.1420 -0.0000 -0.6763 5 F :dyz -0.0009 -0.0002 -0.0085 0.0012 0.0021 -0.0000 -0.0338 6 F :dyz -0.0024 0.0006 -0.0500 0.0103 0.0021 -0.0000 -0.0147 7 F :dyz -0.0080 0.0188 -0.6388 0.1332 -0.1162 0.0000 0.1301 8 F :fxxy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 -0.0416 -0.0725 9 F :fyyy 0.0002 0.0123 -0.0035 -0.0316 -0.0193 0.0139 -0.0725 10 F :fyzz 0.0007 0.0114 -0.0020 -0.0326 0.0332 -0.0000 -0.0715 11 F :fxxy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 0.4511 -1.0306 12 F :fyyy -0.0010 0.2450 -0.0745 -0.7566 -0.0395 -0.1504 -1.0306 13 F :fyzz 0.0026 0.2464 -0.0724 -0.7514 -0.5901 -0.0000 -1.0189 14 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 -0.0018 -0.0225 15 F :g500 0.0000 -0.0003 0.0116 -0.0035 0.0034 0.0006 -0.0225 16 F :g500 -0.0002 -0.0010 0.0116 -0.0018 0.0118 0.0000 -0.0188 Orbital 8 9 10 11 1 F :py 0.1372 0.2715 0.0000 5.3254 2 F :py -0.2465 -0.1699 -0.0000 -2.5372 3 F :py 1.4187 -0.3066 -0.0000 -5.8628 4 F :py -0.1643 -0.0411 -0.0000 -1.0777 5 F :dyz 0.1436 0.0336 0.0000 0.0031 6 F :dyz 0.0607 -0.1476 -0.0000 -0.0955 7 F :dyz -0.4365 0.0192 -0.0000 -0.0062 8 F :fxxy -0.0172 0.0167 0.0000 0.0586 9 F :fyyy -0.0172 0.0167 -0.0000 0.0586 10 F :fyzz -0.0151 -0.0093 0.0000 0.0007 11 F :fxxy -0.2222 0.0308 0.0027 0.5661 12 F :fyyy -0.2222 0.0308 -0.0009 0.5661 13 F :fyzz -0.2130 0.0086 0.0000 0.5897 14 F :g500 0.0896 0.1783 0.4329 0.0042 15 F :g500 0.0896 0.1783 -0.1443 0.0042 16 F :g500 0.0950 -0.2005 0.0000 0.0208 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0067 0.0093 -0.1482 -0.0024 -0.0000 -0.1788 0.0369 2 F :dxy 0.0569 0.0087 -0.0414 0.0411 0.0000 3.9622 -0.6748 3 F :dxy 0.7196 0.0255 0.4762 -0.0143 0.0000 0.1039 -0.0378 4 F :fxyz 0.0023 -0.0705 -0.0033 0.0159 0.0000 0.1281 0.8001 5 F :fxyz -0.0187 0.7179 0.0689 0.0141 0.0000 -0.0453 -0.3286 6 F :g500 -0.0156 0.0065 -0.0962 -0.0812 -0.2041 -0.5002 0.0886 7 F :g500 -0.0156 0.0065 -0.0962 -0.0812 0.2041 -0.5002 0.0886 8 F :g500 -0.0140 -0.0008 -0.0972 0.4578 -0.0000 -0.5089 0.0740 Orbital 8 1 F :dxy -3.7855 2 F :dxy 15.3293 3 F :dxy -0.4353 6 F :g500 -1.6353 7 F :g500 -1.6353 8 F :g500 -1.6350 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0043 0.0016 0.0464 0.0854 0.0000 -0.1338 2 F :s 0.0039 0.7067 -0.1618 0.0229 0.1344 0.0000 -0.8011 3 F :s -0.0001 0.0102 -0.0190 -0.4640 -1.0009 0.0000 1.3400 4 F :s -0.0015 -0.0019 0.0194 0.1705 -0.8474 -0.0000 -1.7367 5 F :s -0.0015 -0.0020 -0.1500 1.0680 6.9596 -0.0000 -1.2334 6 F :pz -0.0037 0.0668 0.7057 -0.3389 0.1285 -0.0000 -0.5408 7 F :pz 0.0020 -0.0005 0.0334 0.3929 -0.3987 0.0000 -1.0212 8 F :pz 0.0019 -0.0073 -0.1628 -1.8935 1.7645 -0.0000 4.5769 9 F :pz 0.0008 -0.0075 0.2794 1.3196 -2.4379 0.0000 -0.8804 10 F :dxx -0.0006 0.0021 -0.0015 -0.0177 -0.0301 -0.0032 0.0444 11 F :dyy -0.0006 0.0021 -0.0015 -0.0177 -0.0301 0.0032 0.0444 12 F :dzz -0.0001 0.0006 -0.0002 -0.0154 -0.0370 -0.0000 0.0401 13 F :dxx 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 -0.0351 0.0817 14 F :dyy 0.0013 -0.0011 -0.0015 -0.0293 -0.0737 0.0351 0.0817 15 F :dzz -0.0008 0.0005 -0.0008 -0.0395 -0.0630 0.0000 0.1336 16 F :dxx 0.0001 0.0045 -0.0069 -0.2605 -0.8611 -0.3846 0.5762 17 F :dyy 0.0001 0.0045 -0.0069 -0.2605 -0.8611 0.3846 0.5762 18 F :dzz 0.0002 0.0006 0.0002 -0.3175 -0.8276 0.0000 0.9584 19 F :fxxz -0.0001 -0.0000 0.0012 0.0104 -0.0068 0.0012 -0.0242 20 F :fyyz -0.0001 -0.0000 0.0012 0.0104 -0.0068 -0.0012 -0.0242 21 F :fzzz -0.0001 0.0001 0.0017 0.0094 -0.0069 -0.0000 -0.0230 22 F :fxxz -0.0001 0.0003 0.0189 0.1942 -0.1800 -0.0080 -0.4947 23 F :fyyz -0.0001 0.0003 0.0189 0.1942 -0.1800 0.0080 -0.4947 24 F :fzzz -0.0001 0.0008 0.0193 0.1948 -0.1729 0.0000 -0.4953 25 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 0.0079 0.0188 26 F :g500 -0.0003 0.0009 -0.0008 -0.0129 -0.0196 0.0000 0.0375 27 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 0.0079 0.0256 28 F :g500 -0.0002 0.0004 -0.0004 -0.0065 -0.0098 -0.0079 0.0188 29 F :g500 -0.0001 0.0006 -0.0004 -0.0100 -0.0233 -0.0079 0.0256 30 F :g500 0.0000 0.0001 0.0001 -0.0036 -0.0145 -0.0000 0.0078 Orbital 8 9 10 11 12 1 F :s 0.1897 0.0717 0.0000 0.2728 -0.0000 2 F :s 1.0759 0.4083 0.0000 0.5499 -0.0000 3 F :s -2.1019 -1.0510 0.0000 -3.9147 0.0000 4 F :s 0.8559 1.6843 -0.0000 6.3057 -0.0000 5 F :s 7.5918 0.2836 0.0000 2.1571 -0.0000 6 F :pz -0.1714 -0.2134 -0.0000 -0.3509 -0.0000 7 F :pz -0.6046 -2.4577 0.0000 0.8144 0.0000 8 F :pz 2.5777 9.5046 -0.0000 -4.6569 -0.0000 9 F :pz -1.9481 -0.1048 0.0000 0.4744 0.0000 10 F :dxx -0.0629 -0.0285 -0.0146 -0.1315 0.0769 11 F :dyy -0.0629 -0.0285 0.0146 -0.1315 -0.0769 12 F :dzz -0.0669 -0.0187 0.0000 -0.0871 -0.0000 13 F :dxx -0.1834 -0.0491 -0.0059 -0.2887 0.0108 14 F :dyy -0.1834 -0.0491 0.0059 -0.2887 -0.0108 15 F :dzz -0.0847 -0.1347 0.0000 -0.3128 0.0000 16 F :dxx -1.6596 -0.2195 0.0256 -0.9954 -0.2755 17 F :dyy -1.6596 -0.2195 -0.0256 -0.9954 0.2755 18 F :dzz -1.0720 -1.4868 0.0000 -1.1249 0.0000 19 F :fxxz -0.0099 -0.0262 -0.0299 0.0512 -0.0064 20 F :fyyz -0.0099 -0.0262 0.0299 0.0512 0.0064 21 F :fzzz -0.0107 -0.0264 0.0000 0.0510 0.0000 22 F :fxxz -0.2753 -0.9796 0.3683 0.7117 0.0904 23 F :fyyz -0.2753 -0.9796 -0.3683 0.7117 -0.0904 24 F :fzzz -0.2574 -1.0078 0.0000 0.6786 0.0000 25 F :g500 -0.0183 -0.0175 -0.0101 -0.0517 0.0489 26 F :g500 -0.0365 -0.0350 0.0000 -0.1033 0.0000 27 F :g500 -0.0513 -0.0074 -0.0074 -0.0742 0.0524 28 F :g500 -0.0183 -0.0175 0.0101 -0.0517 -0.0489 29 F :g500 -0.0513 -0.0074 0.0074 -0.0742 -0.0524 30 F :g500 -0.0335 0.0027 -0.0000 -0.0227 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7403 -0.3067 -0.2423 -0.6330 0.0000 -0.3373 -0.5430 2 F :px -0.0030 0.5689 -0.6989 -1.6749 -0.0000 0.5197 1.4221 3 F :px -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847 4 F :px 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853 5 F :dxz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646 6 F :dxz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007 7 F :dxz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517 8 F :fxxx 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639 9 F :fxyy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639 10 F :fxzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759 11 F :fxxx 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723 12 F :fxyy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723 13 F :fxzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875 14 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395 15 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395 16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398 Orbital 8 9 10 11 1 F :px -0.0397 0.0000 0.2278 5.2915 2 F :px 0.3994 -0.0000 -0.0604 -2.4278 3 F :px -1.6975 -0.0000 -0.6021 -6.0727 4 F :px -0.0532 -0.0000 -0.0252 -1.0051 5 F :dxz -0.1347 0.0000 0.0226 -0.0144 6 F :dxz 0.0380 0.0000 -0.2782 0.1632 7 F :dxz 0.8235 -0.0000 0.1092 0.0137 8 F :fxxx 0.0044 0.0014 0.0271 0.0409 9 F :fxyy 0.0044 -0.0042 0.0271 0.0409 10 F :fxzz 0.0318 0.0000 -0.0524 0.0418 11 F :fxxx 0.3228 -0.0002 0.0729 0.5961 12 F :fxyy 0.3228 0.0007 0.0729 0.5961 13 F :fxzz -0.1909 -0.0000 0.0337 0.5904 14 F :g500 -0.0795 -0.1444 -0.1363 -0.0149 15 F :g500 -0.0795 0.4331 -0.1363 -0.0149 16 F :g500 -0.0983 -0.0000 0.2437 -0.0257 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7403 -0.3067 -0.2423 -0.6330 -0.0000 -0.3373 -0.5430 2 F :py -0.0030 0.5689 -0.6989 -1.6749 0.0000 0.5197 1.4221 3 F :py -0.0067 -2.6381 3.0197 7.0637 -0.0000 -2.8224 -7.1847 4 F :py 0.0031 1.5701 -0.7575 -0.7976 -0.0000 0.3002 0.8853 5 F :dyz -0.0001 0.0021 0.0029 0.0002 -0.0000 -0.0935 0.0646 6 F :dyz -0.0005 0.0018 0.0940 -0.0354 0.0000 0.0033 0.0007 7 F :dyz 0.0020 0.0014 0.8603 -0.3697 0.0000 0.2380 -0.1517 8 F :fxxy 0.0001 0.0126 -0.0122 -0.0297 -0.0406 0.0364 0.0639 9 F :fyyy 0.0001 0.0126 -0.0122 -0.0297 0.0135 0.0364 0.0639 10 F :fyzz 0.0008 0.0120 -0.0156 -0.0288 0.0000 0.0102 0.0759 11 F :fxxy 0.0002 0.2725 -0.3259 -0.7570 0.4534 0.3624 1.0723 12 F :fyyy 0.0002 0.2725 -0.3259 -0.7570 -0.1511 0.3624 1.0723 13 F :fyzz 0.0011 0.2723 -0.2965 -0.7802 0.0000 0.7483 0.8875 14 F :g500 0.0000 0.0004 -0.0179 0.0087 0.0001 -0.0629 0.0395 15 F :g500 0.0000 0.0004 -0.0179 0.0087 -0.0000 -0.0629 0.0395 16 F :g500 0.0001 0.0011 -0.0175 0.0069 -0.0000 -0.0546 0.0398 Orbital 8 9 10 11 1 F :py -0.0397 0.0000 0.2278 5.2915 2 F :py 0.3994 -0.0000 -0.0604 -2.4278 3 F :py -1.6975 -0.0000 -0.6021 -6.0727 4 F :py -0.0532 -0.0000 -0.0252 -1.0051 5 F :dyz -0.1347 0.0000 0.0226 -0.0144 6 F :dyz 0.0380 0.0000 -0.2782 0.1632 7 F :dyz 0.8235 -0.0000 0.1092 0.0137 8 F :fxxy 0.0044 -0.0042 0.0271 0.0409 9 F :fyyy 0.0044 0.0014 0.0271 0.0409 10 F :fyzz 0.0318 0.0000 -0.0524 0.0418 11 F :fxxy 0.3228 0.0007 0.0729 0.5961 12 F :fyyy 0.3228 -0.0002 0.0729 0.5961 13 F :fyzz -0.1909 0.0000 0.0337 0.5904 14 F :g500 -0.0795 0.4331 -0.1363 -0.0149 15 F :g500 -0.0795 -0.1444 -0.1363 -0.0149 16 F :g500 -0.0983 -0.0000 0.2437 -0.0257 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0063 -0.0292 0.1538 -0.0000 -0.0020 -0.1881 0.0501 2 F :dxy 0.0702 -0.0118 0.0216 0.0000 -0.0526 3.9743 -0.8546 3 F :dxy 0.7693 0.0512 -0.5509 0.0000 0.0219 0.1243 -0.0561 4 F :fxyz -0.0025 -0.0597 -0.0128 -0.0000 -0.0301 -0.1614 -0.8065 5 F :fxyz 0.0159 0.7366 0.1808 0.0000 -0.0091 0.0640 0.3787 6 F :g500 -0.0158 -0.0203 0.0978 -0.2041 -0.0726 -0.5043 0.1135 7 F :g500 -0.0158 -0.0203 0.0978 0.2041 -0.0726 -0.5043 0.1135 8 F :g500 -0.0157 -0.0149 0.1047 0.0000 0.4678 -0.4996 0.0860 Orbital 8 1 F :dxy -3.7919 2 F :dxy 15.3446 3 F :dxy -0.4678 5 F :fxyz 0.0115 6 F :g500 -1.6348 7 F :g500 -1.6348 8 F :g500 -1.6363 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Wed Jan 22 20:10:13 2020 Host name : nazare065.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4406 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4404 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3269315618517510 Iter. 1: Coupled cluster CC2 energy : -199.3269026504707995 Iter. 2: Coupled cluster CC2 energy : -199.3369398856654016 Iter. 3: Coupled cluster CC2 energy : -199.3395111702310771 Iter. 4: Coupled cluster CC2 energy : -199.3394307553653846 Iter. 5: Coupled cluster CC2 energy : -199.3394115353059135 Iter. 6: Coupled cluster CC2 energy : -199.3394252697870002 Iter. 7: Coupled cluster CC2 energy : -199.3394252808788281 Iter. 8: Coupled cluster CC2 energy : -199.3394252027887887 Iter. 9: Coupled cluster CC2 energy : -199.3394251865658759 Iter. 10: Coupled cluster CC2 energy : -199.3394251907281216 CC2 energy converged to within 0.10D-07 is -199.339425190728 Final 2-norm of the CC vector function: 4.86566901D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total MP2 energy: -199.3269315619 Total CC2 energy: -199.3394251907 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8462448595 23.0274940084 2 0.8537268142 23.2310883516 3 0.8714417785 23.7131370517 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.493180331198602 @@ 1 2 -198.485698376526983 @@ 1 3 -198.467983412215375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7386 % Double Excitation Contribution : 8.2614 % ||T1||/||T2|| : 3.3323 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 | 55 | | -0.674543 | | 3 3 | 1 1 | 70 | | 0.674543 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.154994 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.154994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1563 % Double Excitation Contribution : 8.8437 % ||T1||/||T2|| : 3.2105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.517072 | | 2 2 | 1 1 | 55 | | 0.496846 | | 3 3 | 1 1 | 70 | | 0.496846 | | 6 6 | 1 1 | 113 | | -0.240047 | | 7 7 | 1 1 | 128 | | -0.240047 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.061702 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.072868 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.072868 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.138208 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.138208 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.060499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9625 % Double Excitation Contribution : 6.0375 % ||T1||/||T2|| : 3.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.789824 | | 2 2 | 1 1 | 55 | | -0.256257 | | 3 3 | 1 1 | 70 | | -0.256257 | | 6 6 | 1 1 | 113 | | 0.262726 | | 7 7 | 1 1 | 128 | | 0.262726 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.070448 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.067152 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.067152 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.078408 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.078408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193869 Printed all double excitations greater than 0.049143 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8039994585 21.8779381697 2 0.8325670359 22.6553014931 3 0.8363170894 22.7573456415 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.535425732235041 @@ 1 2 -198.506858154876625 @@ 1 3 -198.503108101310261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9496 % Double Excitation Contribution (+/-): 0.8426 % / 1.2078 % ||T1||/||T2|| : 6.9116 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 | 55 | | 0.620203 | | 3 3 | 1 1 | 70 | | 0.620203 | | 5 5 | 1 1 | 85 | | 0.255361 | | 6 6 | 1 1 | 113 | | 0.248501 | | 7 7 | 1 1 | 128 | | 0.248501 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.048629 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048629 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.061590 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0363 % Double Excitation Contribution (+/-): 1.1634 % / 1.8003 % ||T1||/||T2|| : 5.7221 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 | 55 | | 0.686366 | | 3 3 | 1 1 | 70 | | -0.686366 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.065213 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.065213 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.071866 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.071866 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.035508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5968 % Double Excitation Contribution (+/-): 0.3610 % / 1.0421 % ||T1||/||T2|| : 8.3826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.705178 | | 5 5 | 1 1 | 85 | | 0.659987 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.025020 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044314 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112001761 3.0259107151 2 0.7396427909 20.1267041625 3 0.7536334861 20.5074103439 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.228225014662542 @@ 2 2 -198.599782399783550 @@ 2 3 -198.585791704624484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9220 % Double Excitation Contribution : 6.0780 % ||T1||/||T2|| : 3.9310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.961163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.184635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0889 % Double Excitation Contribution : 10.9111 % ||T1||/||T2|| : 2.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.511060 | | 5 6 | 2 1 | 82 | | 0.784774 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.182563 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188774 Printed all double excitations greater than 0.066064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2887 % Double Excitation Contribution : 5.7113 % ||T1||/||T2|| : 4.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.799361 | | 5 6 | 2 1 | 82 | | -0.543298 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.049726 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.132864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047797 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0721221733 1.9625441673 2 0.7259423011 19.7538948685 3 0.7371765288 20.0595937557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.267303017443510 @@ 2 2 -198.613482889664937 @@ 2 3 -198.602248661928712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4110 % Double Excitation Contribution (+/-): 0.3298 % / 1.2592 % ||T1||/||T2|| : 7.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.981644 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.077351 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.7234 % / 1.2587 % ||T1||/||T2|| : 7.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.775204 | | 5 6 | 2 1 | 82 | | -0.599463 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056354 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.030206 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.031312 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1431 % Double Excitation Contribution (+/-): 1.9842 % / 2.8727 % ||T1||/||T2|| : 4.4260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.574343 | | 5 6 | 2 1 | 82 | | 0.773576 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.084515 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.088021 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.091560 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.096755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044077 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112001761 3.0259107151 2 0.7396427909 20.1267041625 3 0.7536334861 20.5074103439 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.228225014662513 @@ 3 2 -198.599782399783521 @@ 3 3 -198.585791704624455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9220 % Double Excitation Contribution : 6.0780 % ||T1||/||T2|| : 3.9310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.961163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.184635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0889 % Double Excitation Contribution : 10.9111 % ||T1||/||T2|| : 2.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.511060 | | 5 7 | 2 1 | 90 | | 0.784774 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.182563 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188774 Printed all double excitations greater than 0.066064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2887 % Double Excitation Contribution : 5.7113 % ||T1||/||T2|| : 4.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.799361 | | 5 7 | 2 1 | 90 | | -0.543298 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.049726 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.132864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0721221733 1.9625441673 2 0.7259423011 19.7538948685 3 0.7371765288 20.0595937557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.267303017443481 @@ 3 2 -198.613482889664908 @@ 3 3 -198.602248661928712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4110 % Double Excitation Contribution (+/-): 0.3298 % / 1.2592 % ||T1||/||T2|| : 7.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.981644 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.077351 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0179 % Double Excitation Contribution (+/-): 0.7234 % / 1.2587 % ||T1||/||T2|| : 7.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.775204 | | 5 7 | 2 1 | 90 | | -0.599463 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056354 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.030206 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.031312 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1431 % Double Excitation Contribution (+/-): 1.9842 % / 2.8727 % ||T1||/||T2|| : 4.4260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.574343 | | 5 7 | 2 1 | 90 | | 0.773576 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.084515 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.088021 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.091560 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.096755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044077 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8462455272 23.0275121764 2 0.8475643171 23.0633982752 3 0.8972922299 24.4165636168 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.493179663533965 @@ 4 2 -198.491860873630117 @@ 4 3 -198.442132960815570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1747 % Double Excitation Contribution : 8.8253 % ||T1||/||T2|| : 3.2142 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 | 32 | | 0.672465 | | 3 2 | 1 1 | 17 | | 0.672465 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.154515 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.154515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190971 Printed all double excitations greater than 0.059415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4980 % Double Excitation Contribution : 8.5020 % ||T1||/||T2|| : 3.2805 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 | 32 | | 0.674361 | | 3 2 | 1 1 | 17 | | -0.674361 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.153749 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.153749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1046 % Double Excitation Contribution : 6.8954 % ||T1||/||T2|| : 3.6746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.675615 | | 7 6 | 1 1 | 55 | | -0.675615 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.126183 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.126183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052518 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8325689720 22.6553541775 2 0.8474057869 23.0590844483 3 0.8871456326 24.1404606584 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.506856218760134 @@ 4 2 -198.492019403855267 @@ 4 3 -198.452279558143687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0364 % Double Excitation Contribution (+/-): 1.1633 % / 1.8003 % ||T1||/||T2|| : 5.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686367 | | 3 2 | 1 1 | 17 | | 0.686367 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.065213 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.065213 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.071865 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.071865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2643 % Double Excitation Contribution (+/-): 1.4859 % / 2.2498 % ||T1||/||T2|| : 5.0763 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 | 32 | | 0.691752 | | 3 2 | 1 1 | 17 | | -0.691752 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.071841 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.071841 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.078817 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.078817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4921 % Double Excitation Contribution (+/-): 1.4307 % / 2.0772 % ||T1||/||T2|| : 5.2447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.689777 | | 7 6 | 1 1 | 55 | | -0.689777 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.063430 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.068715 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.063430 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.068715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037459 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4823404212 13.1251505215 2 0.7744765628 21.0745793131 3 0.8253190545 22.4580738888 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.857084769521293 @@ 5 2 -198.564948627886878 @@ 5 3 -198.514106136191685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5062 % Double Excitation Contribution : 3.4938 % ||T1||/||T2|| : 5.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.233098 | | 3 7 | 1 1 | 129 | | 0.233098 | | 5 1 | 1 2 | 29 | | 0.905795 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.071135 | | 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.050167 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.037753 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8261 % Double Excitation Contribution : 7.1739 % ||T1||/||T2|| : 3.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.679919 | | 3 7 | 1 1 | 129 | | 0.679918 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.131109 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.131109 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073621 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2457 % Double Excitation Contribution : 8.7543 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.590889 | | 3 7 | 1 1 | 129 | | 0.590887 | | 5 1 | 1 2 | 29 | | -0.235793 | | 5 1 | 2 2 | 30 | | -0.307138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.139901 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.139902 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061798 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061797 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068727 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059175 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520117437 4.1364499628 2 0.7420723840 20.1928167514 3 0.7623603202 20.7448795800 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.187413447007998 @@ 5 2 -198.597352806771937 @@ 5 3 -198.577064870505922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5153 % Double Excitation Contribution (+/-): 0.1208 % / 0.3639 % ||T1||/||T2|| : 14.3288 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 | | 0.983564 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.015136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6174 % Double Excitation Contribution (+/-): 1.0421 % / 1.3404 % ||T1||/||T2|| : 6.4009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.684324 | | 3 7 | 1 1 | 129 | | 0.684306 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.062214 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.062212 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.055489 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2492 % Double Excitation Contribution (+/-): 1.0846 % / 1.6662 % ||T1||/||T2|| : 5.9458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.693886 | | 3 7 | 1 1 | 129 | | 0.693878 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.064853 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.064851 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.059727 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.059728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033171 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900978490 5.1728256063 2 0.6716375850 18.2761883749 3 0.8164994283 22.2180796517 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.149327341740815 @@ 6 2 -198.667787605741978 @@ 6 3 -198.522925762390429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4148 % Double Excitation Contribution : 7.5852 % ||T1||/||T2|| : 3.4905 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 | 31 | | 0.953952 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.214983 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.057173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.192265 Printed all double excitations greater than 0.055082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5207 % Double Excitation Contribution : 7.4793 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.954412 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063918 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.183342 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9387 % Double Excitation Contribution : 9.0613 % ||T1||/||T2|| : 3.1680 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 | 32 | | 0.946230 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.205703 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.190724 Printed all double excitations greater than 0.060204 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611678594 4.3856005444 2 0.6595561451 17.9474356722 3 0.8078954302 21.9839529525 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.178257331329235 @@ 6 2 -198.679869045635257 @@ 6 3 -198.531529760533800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1915 % Double Excitation Contribution (+/-): 0.3163 % / 1.4923 % ||T1||/||T2|| : 7.3684 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 | 31 | | 0.981195 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.088484 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1293 % Double Excitation Contribution (+/-): 1.1391 % / 1.7316 % ||T1||/||T2|| : 5.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.975093 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.090126 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.083312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2210 % Double Excitation Contribution (+/-): 1.4804 % / 2.2986 % ||T1||/||T2|| : 5.0460 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 | 32 | | 0.967543 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.098871 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.103703 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.040996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038879 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900978490 5.1728256063 2 0.6716375850 18.2761883749 3 0.8164994283 22.2180796517 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.149327341740815 @@ 7 2 -198.667787605741950 @@ 7 3 -198.522925762390429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4148 % Double Excitation Contribution : 7.5852 % ||T1||/||T2|| : 3.4905 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 | 39 | | 0.953952 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.214983 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.057173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.192265 Printed all double excitations greater than 0.055082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5207 % Double Excitation Contribution : 7.4793 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.954412 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063918 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.183342 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9387 % Double Excitation Contribution : 9.0613 % ||T1||/||T2|| : 3.1680 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 | 40 | | 0.946230 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.205703 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.190724 Printed all double excitations greater than 0.060204 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611678594 4.3856005444 2 0.6595561451 17.9474356722 3 0.8078954302 21.9839529525 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.178257331329235 @@ 7 2 -198.679869045635229 @@ 7 3 -198.531529760533800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1915 % Double Excitation Contribution (+/-): 0.3163 % / 1.4923 % ||T1||/||T2|| : 7.3684 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 | 39 | | 0.981195 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.088484 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1293 % Double Excitation Contribution (+/-): 1.1391 % / 1.7316 % ||T1||/||T2|| : 5.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.975093 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.090126 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.083312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2210 % Double Excitation Contribution (+/-): 1.4804 % / 2.2986 % ||T1||/||T2|| : 5.0460 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 | 40 | | 0.967543 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.098871 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.103703 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.040996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038879 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7744766392 21.0745813917 2 0.7758950325 21.1131778360 3 0.9678448224 26.3363973188 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.564948551498190 @@ 8 2 -198.563530158227451 @@ 8 3 -198.371580368297174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8261 % Double Excitation Contribution : 7.1739 % ||T1||/||T2|| : 3.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.679830 | | 3 6 | 1 1 | 55 | | 0.680006 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131127 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9906 % Double Excitation Contribution : 7.0094 % ||T1||/||T2|| : 3.6423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.680360 | | 3 6 | 1 1 | 55 | | 0.680379 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131184 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.131181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5025 % Double Excitation Contribution : 8.4975 % ||T1||/||T2|| : 3.2815 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 | 32 | | -0.674634 | | 7 2 | 1 1 | 17 | | -0.674105 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.150249 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.150373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058301 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7623610487 20.7448994030 2 0.7760121139 21.1163637821 3 0.9587692420 26.0894382129 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.577064142025222 @@ 8 2 -198.563413076856563 @@ 8 3 -198.380655948722335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2492 % Double Excitation Contribution (+/-): 1.0846 % / 1.6662 % ||T1||/||T2|| : 5.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.693874 | | 3 6 | 1 1 | 55 | | 0.693890 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.064853 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.064851 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.059728 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.059726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9826 % Double Excitation Contribution (+/-): 1.1847 % / 1.8327 % ||T1||/||T2|| : 5.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.694821 | | 3 6 | 1 1 | 55 | | 0.694844 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.066982 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.066980 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.061750 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.061748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2431 % Double Excitation Contribution (+/-): 1.5212 % / 2.2358 % ||T1||/||T2|| : 5.0614 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 | 32 | | 0.692064 | | 7 2 | 1 1 | 17 | | 0.691911 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.070682 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.077614 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.070701 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.077635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038766 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3394251907281216 Iter. 1: Coupled cluster CCSD energy : -199.3073961735945261 Iter. 2: Coupled cluster CCSD energy : -199.3185582585782925 Iter. 3: Coupled cluster CCSD energy : -199.3248050529997784 Iter. 4: Coupled cluster CCSD energy : -199.3253499141302711 Iter. 5: Coupled cluster CCSD energy : -199.3254860147345937 Iter. 6: Coupled cluster CCSD energy : -199.3254977308507421 Iter. 7: Coupled cluster CCSD energy : -199.3254843878013105 Iter. 8: Coupled cluster CCSD energy : -199.3254749583031185 Iter. 9: Coupled cluster CCSD energy : -199.3254714056105854 Iter. 10: Coupled cluster CCSD energy : -199.3254708456481694 Iter. 11: Coupled cluster CCSD energy : -199.3254701814262830 Iter. 12: Coupled cluster CCSD energy : -199.3254702872780229 Iter. 13: Coupled cluster CCSD energy : -199.3254702937977356 CCSD energy converged to within 0.10D-07 is -199.325470293798 Final 2-norm of the CC vector function: 8.71338955D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3394251907 Total CCSD energy: -199.3254702938 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3606816144 9.8146459875 2 0.3645964110 9.9211730214 3 0.7337188670 19.9655059931 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.964788679377676 @@ 1 2 -198.960873882795056 @@ 1 3 -198.591751426757838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1472 % Double Excitation Contribution : 99.8528 % ||T1||/||T2|| : 0.0384 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 | 55 | | 0.016662 | | 3 3 | 1 1 | 70 | | -0.016662 | | 6 6 | 1 1 | 113 | | -0.018829 | | 7 7 | 1 1 | 128 | | 0.018829 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566989 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.566989 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.384349 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.384349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.007674 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2241 % Double Excitation Contribution : 99.7759 % ||T1||/||T2|| : 0.0474 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 | 55 | | -0.016984 | | 3 3 | 1 1 | 70 | | -0.016984 | | 5 5 | 1 1 | 85 | | -0.026279 | | 6 6 | 1 1 | 113 | | 0.019226 | | 7 7 | 1 1 | 128 | | 0.019226 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.559854 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.559854 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.393845 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.393845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.009468 Printed all double excitations greater than 0.199776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6996 % Double Excitation Contribution : 73.3004 % ||T1||/||T2|| : 0.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.143779 | | 1 1 | 4 2 | 31 | | 0.105276 | | 5 5 | 1 1 | 85 | | 0.463921 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.769062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.103343 Printed all double excitations greater than 0.171231 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8084282825 21.9984526009 2 0.8266190081 22.4934474236 3 0.8482774724 23.0828042190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.517042011312157 @@ 1 2 -198.498851285736549 @@ 1 3 -198.477192821364952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2145 % Double Excitation Contribution (+/-): 0.3686 % / 1.4169 % ||T1||/||T2|| : 7.4166 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 | 55 | | 0.527484 | | 3 3 | 1 1 | 70 | | 0.527484 | | 5 5 | 1 1 | 85 | | 0.436296 | | 6 6 | 1 1 | 113 | | 0.324841 | | 7 7 | 1 1 | 128 | | 0.324841 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.027474 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.027474 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.037368 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051008 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0455 % Double Excitation Contribution (+/-): 0.2986 % / 1.6559 % ||T1||/||T2|| : 7.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.678378 | | 2 2 | 1 1 | 55 | | -0.205496 | | 3 3 | 1 1 | 70 | | -0.205496 | | 5 5 | 1 1 | 85 | | 0.612402 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.066783 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.050785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1413 % Double Excitation Contribution (+/-): 0.3565 % / 1.5022 % ||T1||/||T2|| : 7.2665 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 | 55 | | 0.626290 | | 3 3 | 1 1 | 70 | | -0.626290 | | 6 6 | 1 1 | 113 | | 0.307570 | | 7 7 | 1 1 | 128 | | -0.307570 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.030649 | | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030044 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.030649 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.030044 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.056350 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.056350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027267 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038747427 2.8265755321 2 0.7384783936 20.0950192991 3 0.7662952289 20.8519538907 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.221595551141405 @@ 2 2 -198.586991900192999 @@ 2 3 -198.559175064942053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1330 % Double Excitation Contribution : 9.8670 % ||T1||/||T2|| : 3.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.940867 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.269470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4029 % Double Excitation Contribution : 87.5971 % ||T1||/||T2|| : 0.3763 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 | 32 | | -0.132804 | | 5 6 | 1 1 | 81 | | 0.230754 | | 5 6 | 2 1 | 82 | | -0.207052 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.889856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.070435 Printed all double excitations greater than 0.187187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9123 % Double Excitation Contribution : 5.0877 % ||T1||/||T2|| : 4.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.601909 | | 5 6 | 2 1 | 82 | | -0.758393 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.082694 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.063241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0677799786 1.8443870388 2 0.6755749475 18.3833294595 3 0.7350335251 20.0012796577 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.257690315222192 @@ 2 2 -198.649895346282165 @@ 2 3 -198.590436768736140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9121 % Double Excitation Contribution (+/-): 0.1818 % / 1.9062 % ||T1||/||T2|| : 6.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.978113 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109045 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8745 % Double Excitation Contribution (+/-): 3.3865 % / 75.7390 % ||T1||/||T2|| : 0.5136 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 | 32 | | -0.226834 | | 1 2 | 4 1 | 34 | | -0.106234 | | 5 6 | 1 1 | 81 | | 0.326311 | | 5 6 | 2 1 | 82 | | -0.126847 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.830973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.091377 Printed all double excitations greater than 0.177905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.3448 % / 1.7801 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.691946 | | 5 6 | 2 1 | 82 | | -0.694378 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.043615 | | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.055500 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.034887 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.029633 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.042772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1038747427 2.8265755321 2 0.7384783936 20.0950192991 3 0.7662952289 20.8519538907 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.221595551141405 @@ 3 2 -198.586991900192999 @@ 3 3 -198.559175064942053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1330 % Double Excitation Contribution : 9.8670 % ||T1||/||T2|| : 3.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.940867 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.269470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4029 % Double Excitation Contribution : 87.5971 % ||T1||/||T2|| : 0.3763 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 | 40 | | -0.132804 | | 5 7 | 1 1 | 89 | | 0.230754 | | 5 7 | 2 1 | 90 | | -0.207052 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.889856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.070435 Printed all double excitations greater than 0.187187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9123 % Double Excitation Contribution : 5.0877 % ||T1||/||T2|| : 4.3192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.601909 | | 5 7 | 2 1 | 90 | | -0.758393 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.082694 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.063241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0677799786 1.8443870388 2 0.6755749475 18.3833294595 3 0.7350335251 20.0012796577 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.257690315222192 @@ 3 2 -198.649895346282165 @@ 3 3 -198.590436768736140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9121 % Double Excitation Contribution (+/-): 0.1818 % / 1.9062 % ||T1||/||T2|| : 6.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.978113 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109045 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8745 % Double Excitation Contribution (+/-): 3.3865 % / 75.7390 % ||T1||/||T2|| : 0.5136 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 | 40 | | -0.226834 | | 1 3 | 4 1 | 42 | | -0.106234 | | 5 7 | 1 1 | 89 | | 0.326311 | | 5 7 | 2 1 | 90 | | -0.126847 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.830973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.091377 Printed all double excitations greater than 0.177905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 0.3448 % / 1.7801 % ||T1||/||T2|| : 6.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.691946 | | 5 7 | 2 1 | 90 | | -0.694378 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.043615 | | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.055500 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.034887 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.029633 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.042772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3606823396 9.8146657208 2 0.8487401920 23.0953954600 3 0.8721039273 23.7311550370 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.964787954188807 @@ 4 2 -198.476730101757681 @@ 4 3 -198.453366366490087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0759 % Double Excitation Contribution : 99.9241 % ||T1||/||T2|| : 0.0276 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 | 32 | | -0.011964 | | 3 2 | 1 1 | 17 | | -0.011964 | | 6 7 | 1 1 | 70 | | 0.013517 | | 7 6 | 1 1 | 55 | | 0.013517 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814289 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.005510 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2609 % Double Excitation Contribution : 79.7391 % ||T1||/||T2|| : 0.5041 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 | 32 | | -0.287657 | | 3 2 | 1 1 | 17 | | -0.287657 | | 6 7 | 1 1 | 70 | | -0.133446 | | 7 6 | 1 1 | 55 | | -0.133446 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.469624 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.701617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.090024 Printed all double excitations greater than 0.178593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7971 % Double Excitation Contribution : 6.2029 % ||T1||/||T2|| : 3.8886 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 | 32 | | 0.635039 | | 3 2 | 1 1 | 17 | | -0.635039 | | 6 7 | 1 1 | 70 | | 0.251465 | | 7 6 | 1 1 | 55 | | -0.251465 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.054261 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.054261 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.117849 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.117849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3543660108 9.6427896704 2 0.7714110616 20.9911627822 3 0.8482790263 23.0828465014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.971104283014995 @@ 4 2 -198.554059232152326 @@ 4 3 -198.477191267514627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2870 % Double Excitation Contribution (+/-): 0.0899 % / 99.6231 % ||T1||/||T2|| : 0.0536 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 | 32 | | -0.021624 | | 3 2 | 1 1 | 17 | | 0.021624 | | 6 7 | 1 1 | 70 | | 0.027411 | | 7 6 | 1 1 | 55 | | -0.027411 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.834362 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.517607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.010714 Printed all double excitations greater than 0.199713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4809 % Double Excitation Contribution (+/-): 0.1083 % / 93.4108 % ||T1||/||T2|| : 0.2633 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 | 32 | | -0.156721 | | 3 2 | 1 1 | 17 | | 0.156721 | | 6 7 | 1 1 | 70 | | -0.083614 | | 7 6 | 1 1 | 55 | | 0.083614 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.476970 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.788760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.050915 Printed all double excitations greater than 0.193411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1414 % Double Excitation Contribution (+/-): 0.3567 % / 1.5019 % ||T1||/||T2|| : 7.2665 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 | 32 | | 0.626288 | | 3 2 | 1 1 | 17 | | 0.626288 | | 6 7 | 1 1 | 70 | | 0.307576 | | 7 6 | 1 1 | 55 | | 0.307576 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030676 | | 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.030073 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030676 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.030073 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056319 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027266 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4800960432 13.0640778892 2 0.7996452820 21.7594549997 3 0.8349962632 22.7214041319 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.845374250597416 @@ 5 2 -198.525825011817261 @@ 5 3 -198.490474030594044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1622 % Double Excitation Contribution : 5.8378 % ||T1||/||T2|| : 4.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.224169 | | 3 7 | 1 1 | 129 | | 0.224169 | | 5 1 | 1 2 | 29 | | 0.895000 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.052566 | | 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.049868 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106417 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.085126 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.085126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9866 % Double Excitation Contribution : 8.0134 % ||T1||/||T2|| : 3.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.670886 | | 3 7 | 1 1 | 129 | | 0.670886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.106145 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.106145 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061317 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061317 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.103174 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.103174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0516 % Double Excitation Contribution : 91.9484 % ||T1||/||T2|| : 0.2959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.200201 | | 3 7 | 1 1 | 129 | | 0.200201 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.644329 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.644329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.056751 Printed all double excitations greater than 0.191779 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1332654335 3.6263369135 2 0.3775068692 10.2724844603 3 0.3789394855 10.3114679325 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.192204860273932 @@ 5 2 -198.947963424573913 @@ 5 3 -198.946530808289310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4816 % Double Excitation Contribution (+/-): 0.1099 % / 0.4086 % ||T1||/||T2|| : 13.8523 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 | | 0.983075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003160 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008352 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008973 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007789 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009202 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003765 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005500 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005081 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007995 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007970 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011238 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007405 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004037 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004490 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004490 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007325 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009434 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011008 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004369 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007077 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003713 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007995 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009382 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003871 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003798 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003713 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004939 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003628 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003134 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003635 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004577 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.002998 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003134 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003635 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004577 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.002998 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003513 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005874 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003143 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004305 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002918 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003513 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005874 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003143 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004289 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.002990 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003717 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003245 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004209 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003199 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004289 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.002990 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003717 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003245 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004209 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003199 | | 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | 0.003007 | | 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003037 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003753 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003470 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003333 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004701 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003027 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004079 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004127 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005492 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003685 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (-) 16219 | -0.002935 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003223 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003380 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004323 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003958 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004787 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007643 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003333 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004701 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003027 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004079 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004127 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005492 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003685 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (-) 18349 | -0.002935 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003223 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003380 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004323 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004787 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007643 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003958 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006786 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003867 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004410 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003649 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008444 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003845 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003461 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004676 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.002966 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003284 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004575 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.002977 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006786 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003867 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004410 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003649 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008444 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003845 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003461 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004676 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.002966 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003284 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004575 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.002977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3879 % Double Excitation Contribution (+/-): 0.0855 % / 99.5267 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.036699 | | 3 7 | 1 1 | 129 | | -0.036699 | | 6 2 | 1 1 | 57 | | -0.019488 | | 7 3 | 1 1 | 72 | | 0.019488 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695074 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.012456 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5131 % Double Excitation Contribution (+/-): 0.0833 % / 99.4036 % ||T1||/||T2|| : 0.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.037454 | | 3 7 | 1 1 | 129 | | -0.037454 | | 5 1 | 1 1 | 1 | | -0.016028 | | 5 1 | 1 2 | 29 | | -0.029580 | | 6 2 | 1 1 | 57 | | 0.019252 | | 7 3 | 1 1 | 72 | | 0.019252 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.694581 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.694581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.014326 Printed all double excitations greater than 0.199486 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698046381 4.6206192492 2 0.6721378875 18.2898022976 3 0.7019040601 19.0997810587 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.155665655653479 @@ 6 2 -198.653332406344589 @@ 6 3 -198.623566233668356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4466 % Double Excitation Contribution : 15.5534 % ||T1||/||T2|| : 2.3301 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 | 31 | | 0.911058 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.354871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.183790 Printed all double excitations greater than 0.078876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6564 % Double Excitation Contribution : 84.3436 % ||T1||/||T2|| : 0.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.144053 | | 5 2 | 1 1 | 31 | | 0.346733 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.871314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.079136 Printed all double excitations greater than 0.183678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6069 % Double Excitation Contribution : 7.3931 % ||T1||/||T2|| : 3.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.945455 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.109041 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.147179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054380 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513311824 4.1179309482 2 0.5968834619 16.2420252105 3 0.6845725478 18.6281666165 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.174139111361086 @@ 6 2 -198.728586831892358 @@ 6 3 -198.640897746045539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9254 % Double Excitation Contribution (+/-): 0.1482 % / 2.9264 % ||T1||/||T2|| : 5.6147 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 | 31 | | 0.973815 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.148138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8596 % Double Excitation Contribution (+/-): 2.2616 % / 66.8788 % ||T1||/||T2|| : 0.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.235493 | | 5 2 | 1 1 | 31 | | 0.463224 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.777356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.111103 Printed all double excitations greater than 0.166301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8782 % Double Excitation Contribution (+/-): 0.4940 % / 1.6278 % ||T1||/||T2|| : 6.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960755 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.039915 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.072920 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.049070 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.029636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029133 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1698046381 4.6206192492 2 0.6721378875 18.2898022976 3 0.7019040601 19.0997810587 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.155665655653479 @@ 7 2 -198.653332406344589 @@ 7 3 -198.623566233668356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4466 % Double Excitation Contribution : 15.5534 % ||T1||/||T2|| : 2.3301 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 | 39 | | 0.911058 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.354871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.183790 Printed all double excitations greater than 0.078876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6564 % Double Excitation Contribution : 84.3436 % ||T1||/||T2|| : 0.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.144053 | | 5 3 | 1 1 | 39 | | 0.346733 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.871314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.079136 Printed all double excitations greater than 0.183678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6069 % Double Excitation Contribution : 7.3931 % ||T1||/||T2|| : 3.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.945455 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.109041 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.147179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054380 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513311824 4.1179309482 2 0.5968834619 16.2420252105 3 0.6845725478 18.6281666165 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.174139111361086 @@ 7 2 -198.728586831892386 @@ 7 3 -198.640897746045539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9254 % Double Excitation Contribution (+/-): 0.1482 % / 2.9264 % ||T1||/||T2|| : 5.6147 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 | 39 | | 0.973815 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.148138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8596 % Double Excitation Contribution (+/-): 2.2616 % / 66.8788 % ||T1||/||T2|| : 0.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.235493 | | 5 3 | 1 1 | 39 | | 0.463224 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.777356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.111103 Printed all double excitations greater than 0.166301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8782 % Double Excitation Contribution (+/-): 0.4940 % / 1.6278 % ||T1||/||T2|| : 6.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960755 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.039915 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.072920 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.049070 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.029636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029133 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3755440392 10.2190731375 2 0.7996459296 21.7594726220 3 0.8028308436 21.8461385416 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.949926254632686 @@ 8 2 -198.525824364207296 @@ 8 3 -198.522639450168015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0962 % Double Excitation Contribution : 99.9038 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.018152 | | 3 6 | 1 1 | 55 | | -0.018152 | | 6 3 | 1 1 | 32 | | -0.009927 | | 7 2 | 1 1 | 17 | | 0.009927 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696335 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.006203 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9865 % Double Excitation Contribution : 8.0135 % ||T1||/||T2|| : 3.3880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.670886 | | 3 6 | 1 1 | 55 | | 0.670885 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.106144 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.106144 | | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.103179 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.103179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4367 % Double Excitation Contribution : 5.5633 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.679800 | | 3 6 | 1 1 | 55 | | 0.679801 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.109213 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.109213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3775071163 10.2724911829 2 0.7480811702 20.3563241438 3 0.7850656271 21.3627224102 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.947963177525736 @@ 8 2 -198.577389123550205 @@ 8 3 -198.540404666657054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3878 % Double Excitation Contribution (+/-): 0.0854 % / 99.5268 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.036696 | | 3 6 | 1 1 | 55 | | -0.036696 | | 6 3 | 1 1 | 32 | | 0.019486 | | 7 2 | 1 1 | 17 | | 0.019486 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695074 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.012455 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7760 % Double Excitation Contribution (+/-): 0.1332 % / 86.0907 % ||T1||/||T2|| : 0.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.250804 | | 3 6 | 1 1 | 55 | | -0.250804 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.624195 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.624195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.074232 Printed all double excitations greater than 0.185714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1862 % Double Excitation Contribution (+/-): 0.4501 % / 1.3637 % ||T1||/||T2|| : 7.3575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.687376 | | 3 6 | 1 1 | 55 | | 0.687376 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.054798 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.054798 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036110 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026935 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3254702937977356 Iter. 1: Coupled cluster CC3 energy : -199.3526191919299038 Iter. 2: Coupled cluster CC3 energy : -199.3500239285146449 Iter. 3: Coupled cluster CC3 energy : -199.3525425607391526 Iter. 4: Coupled cluster CC3 energy : -199.3528312655279819 Iter. 5: Coupled cluster CC3 energy : -199.3528022143410112 Iter. 6: Coupled cluster CC3 energy : -199.3528181368735659 Iter. 7: Coupled cluster CC3 energy : -199.3528173215980246 Iter. 8: Coupled cluster CC3 energy : -199.3528092023645968 Iter. 9: Coupled cluster CC3 energy : -199.3528115456796286 Iter. 10: Coupled cluster CC3 energy : -199.3528104792462443 Iter. 11: Coupled cluster CC3 energy : -199.3528112891503667 Iter. 12: Coupled cluster CC3 energy : -199.3528113082315087 Iter. 13: Coupled cluster CC3 energy : -199.3528113410233118 Iter. 14: Coupled cluster CC3 energy : -199.3528112514496797 Iter. 15: Coupled cluster CC3 energy : -199.3528112745684382 Iter. 16: Coupled cluster CC3 energy : -199.3528112989040721 Iter. 17: Coupled cluster CC3 energy : -199.3528113055777453 CC3 energy converged to within 0.10D-07 is -199.352811305578 Final 2-norm of the CC vector function: 3.35839681D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3254702938 Total CC3 energy: -199.3528113056 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.733719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2049413115 5.5767367675 2 0.2122447099 5.7754723487 3 0.5943494509 16.1730712645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.147869994085994 @@ 1 2 -199.140566595638120 @@ 1 3 -198.758461854639563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0740 % Double Excitation Contribution : 99.9260 % ||T1||/||T2|| : 0.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010391 | | 3 3 | 1 1 | 70 | | -0.010391 | | 6 6 | 1 1 | 113 | | -0.013139 | | 7 7 | 1 1 | 128 | | 0.013139 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.587593 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.587593 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.352336 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.352336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.005442 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1246 % Double Excitation Contribution : 99.8754 % ||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 2 | 1 1 | 55 | | -0.011154 | | 3 3 | 1 1 | 70 | | -0.011154 | | 5 5 | 1 1 | 85 | | -0.020891 | | 6 6 | 1 1 | 113 | | 0.013405 | | 7 7 | 1 1 | 128 | | 0.013405 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.571342 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.571342 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.376914 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.376914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.007060 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2195 % Double Excitation Contribution : 88.7805 % ||T1||/||T2|| : 0.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.094039 | | 1 1 | 4 2 | 31 | | 0.079657 | | 5 5 | 1 1 | 85 | | 0.297431 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.198942 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.198942 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.697622 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339457 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.066991 Printed all double excitations greater than 0.188447 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= 0.594349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209119 5.690416 2 0.216210 5.883365 3 0.600200 16.332266 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= 0.600200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208949 5.685783 2 0.216049 5.879003 3 0.599967 16.325931 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= 0.599967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208955 5.685962 2 0.216056 5.879174 3 0.599975 16.326141 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.752836653759658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0759 % Double Excitation Contribution : 99.9241 % ||T1||/||T2|| : 0.0276 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 | 55 | | 0.010590 | | 3 3 | 1 1 | 70 | | -0.010590 | | 6 6 | 1 1 | 113 | | -0.013324 | | 7 7 | 1 1 | 128 | | 0.013324 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586053 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586053 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.354563 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.005510 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1264 % Double Excitation Contribution : 99.8736 % ||T1||/||T2|| : 0.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.011341 | | 3 3 | 1 1 | 70 | | -0.011341 | | 5 5 | 1 1 | 85 | | -0.020876 | | 6 6 | 1 1 | 113 | | 0.013578 | | 7 7 | 1 1 | 128 | | 0.013578 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570376 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.570376 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.378125 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.378125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.007110 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6546 % Double Excitation Contribution : 88.3454 % ||T1||/||T2|| : 0.3632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.096936 | | 1 1 | 4 2 | 31 | | 0.081388 | | 5 5 | 1 1 | 85 | | 0.302785 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192015 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192015 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708787 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.327819 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.068278 Printed all double excitations greater than 0.187984 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= 0.216056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219195 5.964597 2 0.225841 6.145459 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= 0.225841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218953 5.958022 2 0.225611 6.139197 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= 0.225611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218959 5.958168 2 0.225617 6.139342 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 -199.127194636927129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0805 % Double Excitation Contribution : 99.9195 % ||T1||/||T2|| : 0.0284 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 | 55 | | 0.011060 | | 3 3 | 1 1 | 70 | | -0.011060 | | 6 6 | 1 1 | 113 | | -0.013774 | | 7 7 | 1 1 | 128 | | 0.013774 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582742 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582742 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359276 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.005676 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1309 % Double Excitation Contribution : 99.8691 % ||T1||/||T2|| : 0.0362 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 | 55 | | -0.011785 | | 3 3 | 1 1 | 70 | | -0.011785 | | 5 5 | 1 1 | 85 | | -0.020907 | | 6 6 | 1 1 | 113 | | 0.013995 | | 7 7 | 1 1 | 128 | | 0.013995 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568242 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.568242 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.380772 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.380772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.007237 Printed all double excitations greater than 0.199869 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219121 5.962585 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219117 5.962479 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.133694234927702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0805 % Double Excitation Contribution : 99.9195 % ||T1||/||T2|| : 0.0284 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 | 55 | | 0.011060 | | 3 3 | 1 1 | 70 | | -0.011060 | | 6 6 | 1 1 | 113 | | -0.013777 | | 7 7 | 1 1 | 128 | | 0.013777 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.582724 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582724 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359299 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.359299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.005676 Printed all double excitations greater than 0.199919 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8046254253 21.8949715933 2 0.8167222734 22.2241435731 3 0.8274885876 22.5171098876 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.548185880264327 @@ 1 2 -198.536089032224112 @@ 1 3 -198.525322717939162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3998 % Double Excitation Contribution (+/-): 1.5878 % / 4.0124 % ||T1||/||T2|| : 4.1057 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 | 55 | | 0.475757 | | 3 3 | 1 1 | 70 | | 0.475757 | | 5 5 | 1 1 | 85 | | 0.556148 | | 6 6 | 1 1 | 113 | | 0.279129 | | 7 7 | 1 1 | 128 | | 0.279129 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.075097 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.075097 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060675 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067390 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067390 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.062211 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.062211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0818 % Double Excitation Contribution (+/-): 6.5466 % / 17.3716 % ||T1||/||T2|| : 1.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.431949 | | 2 2 | 1 1 | 55 | | -0.391607 | | 3 3 | 1 1 | 70 | | -0.391607 | | 5 5 | 1 1 | 85 | | 0.378364 | | 6 6 | 1 1 | 113 | | -0.226829 | | 7 7 | 1 1 | 128 | | -0.226829 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.168699 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.190751 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.168699 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.190751 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.184072 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.184072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.174450 Printed all double excitations greater than 0.097812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2356 % Double Excitation Contribution (+/-): 4.6487 % / 11.1157 % ||T1||/||T2|| : 2.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.725266 | | 5 5 | 1 1 | 85 | | 0.514368 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.144413 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.123197 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.144413 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.123197 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.163401 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.163401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.183560 Printed all double excitations greater than 0.079409 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= 0.827489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804718 21.897499 2 0.817094 22.234252 3 0.827823 22.526202 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= 0.827823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804718 21.897494 2 0.817089 22.234120 3 0.827818 22.526077 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.524993192352042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6237 % Double Excitation Contribution (+/-): 1.5051 % / 3.8712 % ||T1||/||T2|| : 4.1953 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 | 55 | | 0.478404 | | 3 3 | 1 1 | 70 | | 0.478404 | | 5 5 | 1 1 | 85 | | 0.552212 | | 6 6 | 1 1 | 113 | | 0.280682 | | 7 7 | 1 1 | 128 | | 0.280682 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.072390 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.072390 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.060138 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067382 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067382 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.059395 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2613 % Double Excitation Contribution (+/-): 6.2048 % / 16.5339 % ||T1||/||T2|| : 1.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.446156 | | 2 2 | 1 1 | 55 | | -0.383508 | | 3 3 | 1 1 | 70 | | -0.383508 | | 5 5 | 1 1 | 85 | | 0.398434 | | 6 6 | 1 1 | 113 | | -0.222075 | | 7 7 | 1 1 | 128 | | -0.222075 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.163872 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.185671 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.163872 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.185671 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.178527 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.178527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.175797 Printed all double excitations greater than 0.095370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0890 % Double Excitation Contribution (+/-): 5.0074 % / 11.9036 % ||T1||/||T2|| : 2.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.724614 | | 5 5 | 1 1 | 85 | | 0.507471 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.150262 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.129327 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.150262 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.129327 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.169844 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.169844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.182306 Printed all double excitations greater than 0.082246 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= 0.817089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804761 21.898652 2 0.817275 22.239180 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= 0.817275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804761 21.898656 2 0.817274 22.239145 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 -198.535537746875008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7309 % Double Excitation Contribution (+/-): 1.4630 % / 3.8061 % ||T1||/||T2|| : 4.2401 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 | 55 | | 0.479649 | | 3 3 | 1 1 | 70 | | 0.479649 | | 5 5 | 1 1 | 85 | | 0.550323 | | 6 6 | 1 1 | 113 | | 0.281439 | | 7 7 | 1 1 | 128 | | 0.281439 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.070979 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.070979 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059896 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067374 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067374 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.058078 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.058078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8928 % Double Excitation Contribution (+/-): 6.0239 % / 16.0833 % ||T1||/||T2|| : 1.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.453157 | | 2 2 | 1 1 | 55 | | -0.379460 | | 3 3 | 1 1 | 70 | | -0.379460 | | 5 5 | 1 1 | 85 | | 0.408379 | | 6 6 | 1 1 | 113 | | -0.219670 | | 7 7 | 1 1 | 128 | | -0.219670 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.161260 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.182847 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.161260 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.182847 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175480 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.176514 Printed all double excitations greater than 0.094037 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804808 21.899934 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.548003501155591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8511 % Double Excitation Contribution (+/-): 1.4161 % / 3.7329 % ||T1||/||T2|| : 4.2920 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 | 55 | | 0.481048 | | 3 3 | 1 1 | 70 | | 0.481048 | | 5 5 | 1 1 | 85 | | 0.548221 | | 6 6 | 1 1 | 113 | | 0.282237 | | 7 7 | 1 1 | 128 | | 0.282237 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.045783 | | 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069373 | | 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.045783 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069373 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.059632 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067359 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067359 | | 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.056525 | | 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.056525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194783 Printed all double excitations greater than 0.045383 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.766295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0959750152 2.6116130144 2 0.5918866743 16.1060557041 3 0.7636617075 20.7802921286 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.256836290331648 @@ 2 2 -198.760924631242233 @@ 2 3 -198.589149598100732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8420 % Double Excitation Contribution : 15.1580 % ||T1||/||T2|| : 2.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.912751 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184219 Printed all double excitations greater than 0.077867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0801 % Double Excitation Contribution : 88.9199 % ||T1||/||T2|| : 0.3530 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 | 32 | | -0.081791 | | 5 6 | 1 1 | 81 | | 0.310513 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.066573 Printed all double excitations greater than 0.188595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0066 % Double Excitation Contribution : 7.9934 % ||T1||/||T2|| : 3.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.614705 | | 5 6 | 2 1 | 82 | | -0.728228 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060734 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100443 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056545 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= 0.763662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095986 2.611916 2 0.591979 16.108567 3 0.763660 20.780247 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.589151258014226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8454 % Double Excitation Contribution : 15.1546 % ||T1||/||T2|| : 2.3661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.912770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.348460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184223 Printed all double excitations greater than 0.077858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0791 % Double Excitation Contribution : 88.9209 % ||T1||/||T2|| : 0.3530 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 | 32 | | -0.081791 | | 5 6 | 1 1 | 81 | | 0.310495 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.066570 Printed all double excitations greater than 0.188596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0066 % Double Excitation Contribution : 7.9934 % ||T1||/||T2|| : 3.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.614704 | | 5 6 | 2 1 | 82 | | -0.728230 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.060735 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.100440 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.098543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056545 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= 0.591979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096738 2.632382 2 0.597577 16.260909 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= 0.597577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096715 2.631760 2 0.597404 16.256200 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= 0.597404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096716 2.631779 2 0.597410 16.256350 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.755401430346552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0715 % Double Excitation Contribution : 14.9285 % ||T1||/||T2|| : 2.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.914012 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.345463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.184468 Printed all double excitations greater than 0.077275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0317 % Double Excitation Contribution : 88.9683 % ||T1||/||T2|| : 0.3521 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 | 32 | | -0.083194 | | 5 6 | 1 1 | 81 | | 0.308938 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.899461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.066428 Printed all double excitations greater than 0.188646 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098668 2.684889 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098661 2.684711 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.254150006846430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6230 % Double Excitation Contribution : 14.3770 % ||T1||/||T2|| : 2.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.917028 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.338011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.185065 Printed all double excitations greater than 0.075834 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.735034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0652295227 1.7749856029 2 0.5242589418 14.2658114921 3 0.7308780191 19.8882025881 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.287581782919716 @@ 2 2 -198.828552363731490 @@ 2 3 -198.621933286487689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8611 % Double Excitation Contribution (+/-): 0.1933 % / 2.9456 % ||T1||/||T2|| : 5.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972768 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7161 % Double Excitation Contribution (+/-): 3.3975 % / 74.8864 % ||T1||/||T2|| : 0.5267 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 | 32 | | -0.143840 | | 1 2 | 4 1 | 34 | | -0.094949 | | 5 6 | 1 1 | 81 | | 0.417666 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093201 Printed all double excitations greater than 0.176956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8098 % Double Excitation Contribution (+/-): 0.4445 % / 2.7456 % ||T1||/||T2|| : 5.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.706721 | | 5 6 | 2 1 | 82 | | -0.669480 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039943 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 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= 0.730878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065239 1.775246 2 0.524408 14.269875 3 0.730865 19.887854 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.621946111712901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8621 % Double Excitation Contribution (+/-): 0.1933 % / 2.9446 % ||T1||/||T2|| : 5.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972774 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.144324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7151 % Double Excitation Contribution (+/-): 3.3979 % / 74.8871 % ||T1||/||T2|| : 0.5267 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 | 32 | | -0.143882 | | 1 2 | 4 1 | 34 | | -0.094968 | | 5 6 | 1 1 | 81 | | 0.417629 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.832524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093199 Printed all double excitations greater than 0.176958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8098 % Double Excitation Contribution (+/-): 0.4445 % / 2.7457 % ||T1||/||T2|| : 5.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.706721 | | 5 6 | 2 1 | 82 | | -0.669482 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.086357 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.052251 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039942 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 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= 0.524408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065918 1.793708 2 0.531365 14.459182 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= 0.531365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065902 1.793297 2 0.531145 14.453188 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= 0.531145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065903 1.793305 2 0.531152 14.453371 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.821659686738855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9197 % Double Excitation Contribution (+/-): 0.1924 % / 2.8879 % ||T1||/||T2|| : 5.6093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.973099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.142656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7182 % Double Excitation Contribution (+/-): 3.4035 % / 74.8783 % ||T1||/||T2|| : 0.5267 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 | 32 | | -0.147115 | | 1 2 | 4 1 | 34 | | -0.095409 | | 5 6 | 1 1 | 81 | | 0.415768 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.831768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.093205 Printed all double excitations greater than 0.176954 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067268 1.830456 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067268 1.830444 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.285543720365155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0261 % Double Excitation Contribution (+/-): 0.1910 % / 2.7829 % ||T1||/||T2|| : 5.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.973696 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.139488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.766295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0959750152 2.6116130144 2 0.5918866743 16.1060557041 3 0.7636617075 20.7802921286 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.256836290331620 @@ 3 2 -198.760924631242233 @@ 3 3 -198.589149598100704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8420 % Double Excitation Contribution : 15.1580 % ||T1||/||T2|| : 2.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.912751 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184219 Printed all double excitations greater than 0.077867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0801 % Double Excitation Contribution : 88.9199 % ||T1||/||T2|| : 0.3530 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 | 40 | | -0.081791 | | 5 7 | 1 1 | 89 | | 0.310513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.066573 Printed all double excitations greater than 0.188595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0066 % Double Excitation Contribution : 7.9934 % ||T1||/||T2|| : 3.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.614705 | | 5 7 | 2 1 | 90 | | -0.728228 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060734 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100443 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056545 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= 0.763662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095986 2.611916 2 0.591979 16.108567 3 0.763660 20.780247 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.589151258014226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8454 % Double Excitation Contribution : 15.1546 % ||T1||/||T2|| : 2.3661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.912770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.348460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184223 Printed all double excitations greater than 0.077858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0791 % Double Excitation Contribution : 88.9209 % ||T1||/||T2|| : 0.3530 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 | 40 | | -0.081791 | | 5 7 | 1 1 | 89 | | 0.310495 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.066570 Printed all double excitations greater than 0.188596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0066 % Double Excitation Contribution : 7.9934 % ||T1||/||T2|| : 3.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.614704 | | 5 7 | 2 1 | 90 | | -0.728230 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.060735 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.100440 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.098543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056545 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= 0.591979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096738 2.632382 2 0.597577 16.260909 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= 0.597577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096715 2.631760 2 0.597404 16.256200 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= 0.597404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096716 2.631779 2 0.597410 16.256350 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.755401430346524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0715 % Double Excitation Contribution : 14.9285 % ||T1||/||T2|| : 2.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.914012 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.345463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.184468 Printed all double excitations greater than 0.077275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0317 % Double Excitation Contribution : 88.9683 % ||T1||/||T2|| : 0.3521 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 | 40 | | -0.083194 | | 5 7 | 1 1 | 89 | | 0.308938 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.899461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.066428 Printed all double excitations greater than 0.188646 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098668 2.684889 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098661 2.684711 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.254150006846430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6230 % Double Excitation Contribution : 14.3770 % ||T1||/||T2|| : 2.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.917028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.338011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.185065 Printed all double excitations greater than 0.075834 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.735034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0652295227 1.7749856029 2 0.5242589418 14.2658114921 3 0.7308780191 19.8882025881 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.287581782919688 @@ 3 2 -198.828552363731461 @@ 3 3 -198.621933286487661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8611 % Double Excitation Contribution (+/-): 0.1933 % / 2.9456 % ||T1||/||T2|| : 5.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7161 % Double Excitation Contribution (+/-): 3.3975 % / 74.8864 % ||T1||/||T2|| : 0.5267 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 | 40 | | -0.143840 | | 1 3 | 4 1 | 42 | | -0.094949 | | 5 7 | 1 1 | 89 | | 0.417666 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093201 Printed all double excitations greater than 0.176956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8098 % Double Excitation Contribution (+/-): 0.4445 % / 2.7456 % ||T1||/||T2|| : 5.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.706721 | | 5 7 | 2 1 | 90 | | -0.669480 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039943 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 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= 0.730878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065239 1.775246 2 0.524408 14.269875 3 0.730865 19.887854 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.621946111712901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8621 % Double Excitation Contribution (+/-): 0.1933 % / 2.9446 % ||T1||/||T2|| : 5.5560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972774 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.144324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7151 % Double Excitation Contribution (+/-): 3.3979 % / 74.8871 % ||T1||/||T2|| : 0.5267 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 | 40 | | -0.143882 | | 1 3 | 4 1 | 42 | | -0.094968 | | 5 7 | 1 1 | 89 | | 0.417629 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.832524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.093199 Printed all double excitations greater than 0.176958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8098 % Double Excitation Contribution (+/-): 0.4445 % / 2.7457 % ||T1||/||T2|| : 5.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.706721 | | 5 7 | 2 1 | 90 | | -0.669482 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.086357 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.052251 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039942 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 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= 0.524408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065918 1.793708 2 0.531365 14.459182 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= 0.531365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065902 1.793297 2 0.531145 14.453188 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= 0.531145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065903 1.793305 2 0.531152 14.453371 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.821659686738855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9197 % Double Excitation Contribution (+/-): 0.1924 % / 2.8879 % ||T1||/||T2|| : 5.6093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.973099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.142656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7182 % Double Excitation Contribution (+/-): 3.4035 % / 74.8783 % ||T1||/||T2|| : 0.5267 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 | 40 | | -0.147115 | | 1 3 | 4 1 | 42 | | -0.095409 | | 5 7 | 1 1 | 89 | | 0.415768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.831768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.093205 Printed all double excitations greater than 0.176954 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067268 1.830456 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067268 1.830444 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.285543720365155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0261 % Double Excitation Contribution (+/-): 0.1910 % / 2.7829 % ||T1||/||T2|| : 5.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.973696 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.139488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.872104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004906683 5.4556286057 2 0.5870832397 15.9753475974 3 0.8668976220 23.5894842630 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.152320637276546 @@ 4 2 -198.765728065927192 @@ 4 3 -198.485913683574438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007302 | | 3 2 | 1 1 | 17 | | -0.007302 | | 6 7 | 1 1 | 70 | | 0.009276 | | 7 6 | 1 1 | 55 | | 0.009276 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846261 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003851 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1292 % Double Excitation Contribution : 99.8708 % ||T1||/||T2|| : 0.0360 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 | 32 | | -0.021467 | | 3 2 | 1 1 | 17 | | -0.021467 | | 6 7 | 1 1 | 70 | | -0.010287 | | 7 6 | 1 1 | 55 | | -0.010287 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497059 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.007189 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6288 % Double Excitation Contribution : 13.3712 % ||T1||/||T2|| : 2.5453 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 | 32 | | -0.626773 | | 3 2 | 1 1 | 17 | | -0.626773 | | 6 7 | 1 1 | 70 | | -0.196091 | | 7 6 | 1 1 | 55 | | -0.196091 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108855 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108855 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179175 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.186149 Printed all double excitations greater than 0.073133 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= 0.866898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200664 5.460352 2 0.587517 15.987151 3 0.866903 23.589642 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.485907874029181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007309 | | 3 2 | 1 1 | 17 | | -0.007309 | | 6 7 | 1 1 | 70 | | 0.009282 | | 7 6 | 1 1 | 55 | | 0.009282 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.846161 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.502194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003854 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1298 % Double Excitation Contribution : 99.8702 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.021520 | | 3 2 | 1 1 | 17 | | -0.021520 | | 6 7 | 1 1 | 70 | | -0.010315 | | 7 6 | 1 1 | 55 | | -0.010315 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.497181 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.839556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.007206 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6404 % Double Excitation Contribution : 13.3596 % ||T1||/||T2|| : 2.5466 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 | 32 | | -0.626825 | | 3 2 | 1 1 | 17 | | -0.626825 | | 6 7 | 1 1 | 70 | | -0.196073 | | 7 6 | 1 1 | 55 | | -0.196073 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.108807 | | 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.108807 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.179073 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.179073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.186162 Printed all double excitations greater than 0.073102 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= 0.587517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209315 5.695764 2 0.608399 16.555372 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= 0.608399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208710 5.679280 2 0.606983 16.516845 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= 0.606983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208751 5.680404 2 0.607080 16.519487 Converged root to diff. -0.000097 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.745731320080552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0391 % Double Excitation Contribution : 99.9609 % ||T1||/||T2|| : 0.0198 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 | 32 | | -0.007604 | | 3 2 | 1 1 | 17 | | -0.007604 | | 6 7 | 1 1 | 70 | | 0.009555 | | 7 6 | 1 1 | 55 | | 0.009555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.841784 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.508986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003954 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1613 % Double Excitation Contribution : 99.8387 % ||T1||/||T2|| : 0.0402 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 | 32 | | -0.024049 | | 3 2 | 1 1 | 17 | | -0.024049 | | 6 7 | 1 1 | 70 | | -0.011950 | | 7 6 | 1 1 | 55 | | -0.011950 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502037 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.833961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.008032 Printed all double excitations greater than 0.199839 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219372 5.969412 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219111 5.962321 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219118 5.962496 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 -199.133693606416841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0416 % Double Excitation Contribution : 99.9584 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007950 | | 3 2 | 1 1 | 17 | | -0.007950 | | 6 7 | 1 1 | 70 | | 0.009899 | | 7 6 | 1 1 | 55 | | 0.009899 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.837047 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.516208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.004079 Printed all double excitations greater than 0.199958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 8.44111655D-01 2.40150045D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18988936 2 0.50764480 3 0.84411165 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.401500D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898893544 5.1671521804 2 0.5076448065 13.8137178729 3 0.8191497418 22.2901983506 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.162921951163071 @@ 4 2 -198.845166499039834 @@ 4 3 -198.533661563742811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1395 % Double Excitation Contribution (+/-): 0.0880 % / 99.7725 % ||T1||/||T2|| : 0.0374 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 | 32 | | -0.012928 | | 3 2 | 1 1 | 17 | | 0.012928 | | 6 7 | 1 1 | 70 | | 0.018599 | | 7 6 | 1 1 | 55 | | -0.018599 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.882038 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.433521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.007471 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3446 % Double Excitation Contribution (+/-): 0.0945 % / 99.5609 % ||T1||/||T2|| : 0.0588 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 | 32 | | -0.035561 | | 3 2 | 1 1 | 17 | | 0.035561 | | 6 7 | 1 1 | 70 | | -0.013462 | | 7 6 | 1 1 | 55 | | 0.013462 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.428566 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.876062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.011741 Printed all double excitations greater than 0.199655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0957 % Double Excitation Contribution (+/-): 30.9663 % / 68.9379 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.020453 | | 7 6 | 1 1 | 55 | | -0.020458 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381867 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377482 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381864 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377571 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404508 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.006188 Printed all double excitations greater than 0.199904 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= 0.819150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190946 5.195917 2 0.510032 13.878670 3 0.820142 22.317194 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= 0.820142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190911 5.194949 2 0.509952 13.876492 3 0.820108 22.316284 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.532702949824454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1405 % Double Excitation Contribution (+/-): 0.0879 % / 99.7716 % ||T1||/||T2|| : 0.0375 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 | 32 | | -0.012994 | | 3 2 | 1 1 | 17 | | 0.012994 | | 6 7 | 1 1 | 70 | | 0.018681 | | 7 6 | 1 1 | 55 | | -0.018680 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.881241 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.435045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.007497 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3523 % Double Excitation Contribution (+/-): 0.0945 % / 99.5532 % ||T1||/||T2|| : 0.0595 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 | 32 | | -0.035961 | | 3 2 | 1 1 | 17 | | 0.035961 | | 6 7 | 1 1 | 70 | | -0.013746 | | 7 6 | 1 1 | 55 | | 0.013746 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.429851 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.875110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.011872 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0990 % Double Excitation Contribution (+/-): 30.9105 % / 68.9905 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.020841 | | 7 6 | 1 1 | 55 | | -0.020846 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | -0.381497 | | 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | -0.377762 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | -0.381494 | | 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.377863 | | 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.404599 | | 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | 0.404489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.006293 Printed all double excitations greater than 0.199901 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= 0.509952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201126 5.472922 2 0.532403 14.487426 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= 0.532403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200444 5.454352 2 0.530939 14.447588 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= 0.530939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200488 5.455568 2 0.531035 14.450200 Converged root to diff. -0.000096 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.821776213492512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1490 % Double Excitation Contribution (+/-): 0.0869 % / 99.7641 % ||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 3 | 1 1 | 32 | | -0.013595 | | 3 2 | 1 1 | 17 | | 0.013595 | | 6 7 | 1 1 | 70 | | 0.019336 | | 7 6 | 1 1 | 55 | | -0.019336 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.874356 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.447959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.007720 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4311 % Double Excitation Contribution (+/-): 0.0942 % / 99.4747 % ||T1||/||T2|| : 0.0658 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 | 32 | | -0.039828 | | 3 2 | 1 1 | 17 | | 0.039828 | | 6 7 | 1 1 | 70 | | -0.016413 | | 7 6 | 1 1 | 55 | | 0.016413 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.440613 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.866761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.013131 Printed all double excitations greater than 0.199568 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209811 5.709246 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209568 5.702625 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209574 5.702798 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.143237325757696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1570 % Double Excitation Contribution (+/-): 0.0860 % / 99.7570 % ||T1||/||T2|| : 0.0396 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 | 32 | | -0.014139 | | 3 2 | 1 1 | 17 | | 0.014139 | | 6 7 | 1 1 | 70 | | 0.019929 | | 7 6 | 1 1 | 55 | | -0.019929 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.868690 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.458244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.007924 Printed all double excitations greater than 0.199843 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.834996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4562033104 12.4139235583 2 0.5648826309 15.3712383022 3 0.6382937344 17.3688560458 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.896607995135497 @@ 5 2 -198.787928674706109 @@ 5 3 -198.714517571169495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1698 % Double Excitation Contribution : 9.8302 % ||T1||/||T2|| : 3.0287 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 | | 0.900220 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.105378 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.164659 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.164659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.189916 Printed all double excitations greater than 0.062706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1348 % Double Excitation Contribution : 99.8652 % ||T1||/||T2|| : 0.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.021408 | | 3 7 | 1 1 | 129 | | -0.021408 | | 6 2 | 1 1 | 57 | | 0.011522 | | 7 3 | 1 1 | 72 | | -0.011522 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.689091 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.689091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.007342 Printed all double excitations greater than 0.199865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5834 % Double Excitation Contribution : 93.4166 % ||T1||/||T2|| : 0.2655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.143776 | | 5 1 | 1 2 | 29 | | 0.205409 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.653481 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.653481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.051316 Printed all double excitations greater than 0.193305 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= 0.638294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459743 12.510230 2 0.580306 15.790933 3 0.651386 17.725108 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= 0.651386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459528 12.504384 2 0.579350 15.764912 3 0.650573 17.702986 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= 0.650573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459540 12.504722 2 0.579410 15.766542 3 0.650624 17.704370 Converged root to diff. -0.000051 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.702187669354430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6055 % Double Excitation Contribution : 9.3945 % ||T1||/||T2|| : 3.1056 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 | | 0.900394 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106830 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.157069 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.157069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.190374 Printed all double excitations greater than 0.061301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1622 % Double Excitation Contribution : 99.8378 % ||T1||/||T2|| : 0.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.023866 | | 3 7 | 1 1 | 129 | | -0.023866 | | 6 2 | 1 1 | 57 | | 0.012408 | | 7 3 | 1 1 | 72 | | -0.012408 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687857 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.008054 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1290 % Double Excitation Contribution : 93.8710 % ||T1||/||T2|| : 0.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.147292 | | 5 1 | 1 2 | 29 | | 0.192099 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.654174 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.654174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.049514 Printed all double excitations greater than 0.193774 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= 0.579410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460681 12.535761 2 0.584496 15.904949 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= 0.584496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460602 12.533621 2 0.584141 15.895298 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= 0.584141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460607 12.533760 2 0.584166 15.895976 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.768644931655786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7374 % Double Excitation Contribution : 9.2626 % ||T1||/||T2|| : 3.1299 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 | | 0.900402 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107272 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.154700 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.154700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1721 % Double Excitation Contribution : 99.8279 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.024702 | | 3 7 | 1 1 | 129 | | -0.024702 | | 6 2 | 1 1 | 57 | | 0.012708 | | 7 3 | 1 1 | 72 | | -0.012708 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687444 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.008297 Printed all double excitations greater than 0.199828 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462434 12.583463 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462410 12.582821 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.890401135565327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9495 % Double Excitation Contribution : 9.0505 % ||T1||/||T2|| : 3.1700 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 | | 0.900322 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.107960 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.150810 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.150810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.190735 Printed all double excitations greater than 0.060168 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1438318236 3.9138630147 2 0.2368018253 6.4437054506 3 0.2385563048 6.4914472656 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.208979481938798 @@ 5 2 -199.116009480251989 @@ 5 3 -199.114255000778371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.1177 % / 0.4776 % ||T1||/||T2|| : 12.9220 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 | | 0.983085 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003202 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009122 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009817 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008320 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009687 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003985 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005673 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005202 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008455 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008907 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011618 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007873 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005036 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005036 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007815 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010212 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011534 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004542 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007288 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003686 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008455 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010234 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004233 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004048 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003686 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005271 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003864 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003640 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004053 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005089 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003127 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003640 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004053 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005089 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003127 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003635 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006196 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003212 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004256 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003122 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003635 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006196 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003212 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004339 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003791 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003272 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004106 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003172 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004339 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003791 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003272 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004106 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003172 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003657 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003488 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003638 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004911 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003136 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004085 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004214 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005432 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003875 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003265 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003444 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004080 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005157 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008244 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003638 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004911 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003136 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004085 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004214 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005432 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003875 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003265 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003444 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005157 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008244 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004080 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007777 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004057 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004828 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003863 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009720 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003871 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012805 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004374 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003631 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004909 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007777 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004057 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004828 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003863 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009720 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003871 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012805 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004374 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003631 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1936 % Double Excitation Contribution (+/-): 0.0818 % / 99.7246 % ||T1||/||T2|| : 0.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.023858 | | 3 7 | 1 1 | 129 | | -0.023858 | | 6 2 | 1 1 | 57 | | -0.014680 | | 7 3 | 1 1 | 72 | | 0.014680 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695179 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.008801 Printed all double excitations greater than 0.199806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7072 % Double Excitation Contribution (+/-): 0.0800 % / 99.2128 % ||T1||/||T2|| : 0.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.023410 | | 3 7 | 1 1 | 129 | | -0.023410 | | 5 1 | 1 2 | 29 | | -0.070284 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693345 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.016819 Printed all double excitations greater than 0.199292 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= 0.238556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144042 3.919581 2 0.240082 6.532975 3 0.241823 6.580330 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= 0.241823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144038 3.919481 2 0.240008 6.530959 3 0.241749 6.578323 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.111062386411220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.1175 % / 0.4744 % ||T1||/||T2|| : 12.9598 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 | | 0.983092 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1980 % Double Excitation Contribution (+/-): 0.0814 % / 99.7206 % ||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 6 | 1 1 | 114 | | 0.024212 | | 3 7 | 1 1 | 129 | | -0.024212 | | 6 2 | 1 1 | 57 | | -0.014830 | | 7 3 | 1 1 | 72 | | 0.014830 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.008900 Printed all double excitations greater than 0.199802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6836 % Double Excitation Contribution (+/-): 0.0796 % / 99.2368 % ||T1||/||T2|| : 0.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.023793 | | 3 7 | 1 1 | 129 | | -0.023793 | | 5 1 | 1 2 | 29 | | -0.068281 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.693388 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.016536 Printed all double excitations greater than 0.199315 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= 0.240008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144040 3.919535 2 0.240050 6.532079 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.112761799636615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.1175 % / 0.4744 % ||T1||/||T2|| : 12.9598 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 | | 0.983092 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009100 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009793 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008309 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009677 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003980 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005670 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005200 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008446 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008883 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011604 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007860 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004111 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005018 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005018 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007805 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010192 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011523 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004539 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007285 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003689 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008446 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010203 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004220 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004042 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003689 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005262 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003859 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003619 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004039 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005072 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003124 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003619 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004039 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005072 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003124 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006187 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004258 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003116 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006187 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004342 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003789 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003270 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004112 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003173 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004342 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003789 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003270 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004112 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003173 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003662 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003489 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003623 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004905 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003130 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004090 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004210 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005439 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003871 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003443 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004077 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005149 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008228 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003623 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004905 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003130 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004090 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004210 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005439 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003871 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003443 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005149 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008228 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004077 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007752 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004054 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004817 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009688 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003913 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003858 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012387 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004307 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003615 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004902 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007752 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004054 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004817 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009688 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003913 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003858 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012387 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004307 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003615 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1980 % Double Excitation Contribution (+/-): 0.0814 % / 99.7206 % ||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 6 | 1 1 | 114 | | 0.024212 | | 3 7 | 1 1 | 129 | | -0.024212 | | 6 2 | 1 1 | 57 | | -0.014830 | | 7 3 | 1 1 | 72 | | 0.014830 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.695123 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.008900 Printed all double excitations greater than 0.199802 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144176 3.923229 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144176 3.923225 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.208635431958726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4093 % Double Excitation Contribution (+/-): 0.1173 % / 0.4734 % ||T1||/||T2|| : 12.9732 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 | | 0.983091 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003201 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009084 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009777 | | 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008302 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009670 | | 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003976 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005668 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.005199 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008438 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008867 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011595 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007851 | | 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004110 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005008 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005008 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007796 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010178 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011516 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004537 | | 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.007283 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003690 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008438 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010177 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004211 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004037 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003690 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005255 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003856 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003605 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004029 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005061 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003122 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003605 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004029 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005061 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003122 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003632 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006184 | | 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003210 | | 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004259 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003113 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003632 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006184 | | 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003210 | | 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004340 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003788 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003268 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004115 | | 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003174 | | 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004340 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003788 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003268 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004115 | | 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003174 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003665 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003491 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003613 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004903 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003127 | | 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004093 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004206 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005443 | | 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003868 | | 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003264 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003442 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004360 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004076 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005143 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008220 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003613 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004903 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003127 | | 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004093 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004206 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005443 | | 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003868 | | 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003264 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003442 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004360 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005143 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008220 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004076 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007730 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004051 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004811 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003854 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009658 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003912 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003849 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012326 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004282 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003605 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004896 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007730 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004051 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004811 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003854 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009658 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003912 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003849 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012326 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004282 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003605 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003074 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.701904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1493762906 4.0647356360 2 0.5360643543 14.5870531061 3 0.6994677435 19.0334855102 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.203435014955545 @@ 6 2 -198.816746951277139 @@ 6 3 -198.653343562102521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2081 % Double Excitation Contribution : 26.7919 % ||T1||/||T2|| : 1.6530 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 | 31 | | 0.848004 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171123 Printed all double excitations greater than 0.103522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6567 % Double Excitation Contribution : 78.3433 % ||T1||/||T2|| : 0.5258 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 | 31 | | 0.446833 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093074 Printed all double excitations greater than 0.177023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1239 % Double Excitation Contribution : 8.8761 % ||T1||/||T2|| : 3.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.939177 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059585 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= 0.699468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149394 4.065216 2 0.536141 14.589150 3 0.699460 19.033284 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.653350978708687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2154 % Double Excitation Contribution : 26.7846 % ||T1||/||T2|| : 1.6533 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 | 31 | | 0.848047 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.483348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171132 Printed all double excitations greater than 0.103508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6530 % Double Excitation Contribution : 78.3470 % ||T1||/||T2|| : 0.5257 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 | 31 | | 0.446791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.838684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093066 Printed all double excitations greater than 0.177028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1239 % Double Excitation Contribution : 8.8761 % ||T1||/||T2|| : 3.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.939177 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.188944 | | 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070838 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059585 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= 0.536141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150547 4.096591 2 0.541034 14.722297 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= 0.541034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150514 4.095687 2 0.540896 14.718537 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= 0.540896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150515 4.095712 2 0.540900 14.718646 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.811911018292278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7010 % Double Excitation Contribution : 26.2990 % ||T1||/||T2|| : 1.6740 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 | 31 | | 0.850892 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.478474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.171699 Printed all double excitations greater than 0.102565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4308 % Double Excitation Contribution : 78.5692 % ||T1||/||T2|| : 0.5223 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 | 31 | | 0.443873 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.092587 Printed all double excitations greater than 0.177279 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152969 4.162507 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152955 4.162128 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.199855910487287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6965 % Double Excitation Contribution : 25.3035 % ||T1||/||T2|| : 1.7181 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 | 31 | | 0.856688 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.468310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.172854 Printed all double excitations greater than 0.100605 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.684573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399783241 3.8090039579 2 0.4511185728 12.2755608074 3 0.6826369624 18.5754966602 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.212832981486343 @@ 6 2 -198.901692732826660 @@ 6 3 -198.670174343160909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0301 % Double Excitation Contribution (+/-): 0.1407 % / 5.8292 % ||T1||/||T2|| : 3.9687 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 | 31 | | 0.959050 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8564 % Double Excitation Contribution (+/-): 2.1689 % / 56.9747 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.146256 | | 5 2 | 1 1 | 31 | | 0.602926 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.127838 Printed all double excitations greater than 0.153810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0804 % Double Excitation Contribution (+/-): 0.6843 % / 2.2353 % ||T1||/||T2|| : 5.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957615 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034174 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= 0.682637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139984 3.809149 2 0.451183 12.277305 3 0.682624 18.575151 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.670187031030792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0318 % Double Excitation Contribution (+/-): 0.1407 % / 5.8275 % ||T1||/||T2|| : 3.9693 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 | 31 | | 0.959059 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.222340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8539 % Double Excitation Contribution (+/-): 2.1690 % / 56.9772 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.146258 | | 5 2 | 1 1 | 31 | | 0.602905 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.718650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.127834 Printed all double excitations greater than 0.153813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0804 % Double Excitation Contribution (+/-): 0.6843 % / 2.2353 % ||T1||/||T2|| : 5.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957615 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.092461 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059655 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034174 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= 0.451183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141171 3.841466 2 0.458651 12.480520 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= 0.458651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141142 3.840678 2 0.458426 12.474399 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= 0.458426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141143 3.840694 2 0.458432 12.474577 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.894379016902292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2411 % Double Excitation Contribution (+/-): 0.1407 % / 5.6182 % ||T1||/||T2|| : 4.0453 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 | 31 | | 0.960185 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.217806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4144 % Double Excitation Contribution (+/-): 2.1742 % / 57.4114 % ||T1||/||T2|| : 0.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | -0.150134 | | 5 2 | 1 1 | 31 | | 0.597855 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.127145 Printed all double excitations greater than 0.154383 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142597 3.880268 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142597 3.880271 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.210213972543130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4802 % Double Excitation Contribution (+/-): 0.1409 % / 5.3790 % ||T1||/||T2|| : 4.1372 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 | 31 | | 0.961463 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.212499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046989 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.701904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1493762906 4.0647356360 2 0.5360643543 14.5870531061 3 0.6994677435 19.0334855102 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.203435014955517 @@ 7 2 -198.816746951277111 @@ 7 3 -198.653343562102521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2081 % Double Excitation Contribution : 26.7919 % ||T1||/||T2|| : 1.6530 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 | 39 | | 0.848004 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171123 Printed all double excitations greater than 0.103522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6567 % Double Excitation Contribution : 78.3433 % ||T1||/||T2|| : 0.5258 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 | 39 | | 0.446833 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093074 Printed all double excitations greater than 0.177023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1239 % Double Excitation Contribution : 8.8761 % ||T1||/||T2|| : 3.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.939177 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059585 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= 0.699468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149394 4.065216 2 0.536141 14.589150 3 0.699460 19.033284 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.653350978708659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2154 % Double Excitation Contribution : 26.7846 % ||T1||/||T2|| : 1.6533 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 | 39 | | 0.848047 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.483348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.171132 Printed all double excitations greater than 0.103508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6530 % Double Excitation Contribution : 78.3470 % ||T1||/||T2|| : 0.5257 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 | 39 | | 0.446791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.838684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093066 Printed all double excitations greater than 0.177028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1239 % Double Excitation Contribution : 8.8761 % ||T1||/||T2|| : 3.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.939177 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.188944 | | 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070838 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059585 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= 0.536141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150547 4.096591 2 0.541034 14.722297 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= 0.541034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150514 4.095687 2 0.540896 14.718537 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= 0.540896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150515 4.095712 2 0.540900 14.718646 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.811911018292278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7010 % Double Excitation Contribution : 26.2990 % ||T1||/||T2|| : 1.6740 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 | 39 | | 0.850892 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.478474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.171699 Printed all double excitations greater than 0.102565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4308 % Double Excitation Contribution : 78.5692 % ||T1||/||T2|| : 0.5223 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 | 39 | | 0.443873 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.092587 Printed all double excitations greater than 0.177279 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152969 4.162507 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152955 4.162128 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.199855910487287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6965 % Double Excitation Contribution : 25.3035 % ||T1||/||T2|| : 1.7181 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 | 39 | | 0.856688 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.468310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.172854 Printed all double excitations greater than 0.100605 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.684573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1399783241 3.8090039579 2 0.4511185728 12.2755608074 3 0.6826369624 18.5754966602 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.212832981486343 @@ 7 2 -198.901692732826632 @@ 7 3 -198.670174343160880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0301 % Double Excitation Contribution (+/-): 0.1407 % / 5.8292 % ||T1||/||T2|| : 3.9687 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 | 39 | | 0.959050 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8564 % Double Excitation Contribution (+/-): 2.1689 % / 56.9747 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.146256 | | 5 3 | 1 1 | 39 | | 0.602926 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.127838 Printed all double excitations greater than 0.153810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0804 % Double Excitation Contribution (+/-): 0.6843 % / 2.2353 % ||T1||/||T2|| : 5.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957615 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034174 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= 0.682637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139984 3.809149 2 0.451183 12.277305 3 0.682624 18.575151 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.670187031030792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0318 % Double Excitation Contribution (+/-): 0.1407 % / 5.8275 % ||T1||/||T2|| : 3.9693 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 | 39 | | 0.959059 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.222340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8539 % Double Excitation Contribution (+/-): 2.1690 % / 56.9772 % ||T1||/||T2|| : 0.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.146258 | | 5 3 | 1 1 | 39 | | 0.602905 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.718650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.127834 Printed all double excitations greater than 0.153813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0804 % Double Excitation Contribution (+/-): 0.6843 % / 2.2353 % ||T1||/||T2|| : 5.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957615 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.092461 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059655 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034174 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= 0.451183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141171 3.841466 2 0.458651 12.480520 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= 0.458651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141142 3.840678 2 0.458426 12.474399 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= 0.458426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141143 3.840694 2 0.458432 12.474577 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.894379016902292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2411 % Double Excitation Contribution (+/-): 0.1407 % / 5.6182 % ||T1||/||T2|| : 4.0453 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 | 39 | | 0.960185 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.217806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194156 Printed all double excitations greater than 0.047995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4144 % Double Excitation Contribution (+/-): 2.1742 % / 57.4114 % ||T1||/||T2|| : 0.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | -0.150134 | | 5 3 | 1 1 | 39 | | 0.597855 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.127145 Printed all double excitations greater than 0.154383 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142597 3.880268 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142597 3.880271 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.210213972543130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4802 % Double Excitation Contribution (+/-): 0.1409 % / 5.3790 % ||T1||/||T2|| : 4.1372 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 | 39 | | 0.961463 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.212499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046989 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.802831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235516975 6.0831511313 2 0.5675704898 15.4443786649 3 0.7997997955 21.7636595259 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.129259608083316 @@ 8 2 -198.785240815753156 @@ 8 3 -198.553011510096411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0441 % Double Excitation Contribution : 99.9559 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.011150 | | 3 6 | 1 1 | 55 | | -0.011150 | | 6 3 | 1 1 | 32 | | -0.007146 | | 7 2 | 1 1 | 17 | | 0.007146 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004199 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1394 % Double Excitation Contribution : 99.8606 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.021839 | | 3 6 | 1 1 | 55 | | -0.021839 | | 6 3 | 1 1 | 32 | | -0.011691 | | 7 2 | 1 1 | 17 | | -0.011691 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688864 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.007469 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6644 % Double Excitation Contribution : 10.3356 % ||T1||/||T2|| : 2.9454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.663017 | | 3 6 | 1 1 | 55 | | 0.663018 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138620 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138620 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076443 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189383 Printed all double excitations greater than 0.064298 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= 0.799800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223639 6.085519 2 0.567820 15.451175 3 0.799802 21.763722 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.553009215130970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0441 % Double Excitation Contribution : 99.9559 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.011150 | | 3 6 | 1 1 | 55 | | -0.011150 | | 6 3 | 1 1 | 32 | | -0.007146 | | 7 2 | 1 1 | 17 | | 0.007146 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696121 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004199 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1399 % Double Excitation Contribution : 99.8601 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.021880 | | 3 6 | 1 1 | 55 | | -0.021880 | | 6 3 | 1 1 | 32 | | -0.011701 | | 7 2 | 1 1 | 17 | | -0.011701 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.688847 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.007480 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6678 % Double Excitation Contribution : 10.3322 % ||T1||/||T2|| : 2.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.663031 | | 3 6 | 1 1 | 55 | | 0.663032 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.138591 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.138590 | | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.076427 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.076427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.189386 Printed all double excitations greater than 0.064287 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= 0.567820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229974 6.257909 2 0.585301 15.926837 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= 0.585301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229518 6.245506 2 0.584085 15.893772 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= 0.584085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229550 6.246371 2 0.584170 15.896084 Converged root to diff. -0.000085 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.768640944272278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0462 % Double Excitation Contribution : 99.9538 % ||T1||/||T2|| : 0.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.011513 | | 3 6 | 1 1 | 55 | | -0.011513 | | 6 3 | 1 1 | 32 | | -0.007292 | | 7 2 | 1 1 | 17 | | 0.007292 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.696017 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.696017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004299 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1723 % Double Excitation Contribution : 99.8277 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.024722 | | 3 6 | 1 1 | 55 | | -0.024722 | | 6 3 | 1 1 | 32 | | -0.012706 | | 7 2 | 1 1 | 17 | | -0.012706 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687444 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.008301 Printed all double excitations greater than 0.199828 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238200 6.481747 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238003 6.476378 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238007 6.476501 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 -199.114804273349904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0491 % Double Excitation Contribution : 99.9509 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.011990 | | 3 6 | 1 1 | 55 | | -0.011990 | | 6 3 | 1 1 | 32 | | -0.007492 | | 7 2 | 1 1 | 17 | | 0.007492 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.695892 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.695892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.004432 Printed all double excitations greater than 0.199951 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.785066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262146184 6.1556128947 2 0.4790357439 13.0352256763 3 0.7839265442 21.3317263857 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.126596687196695 @@ 8 2 -198.873775561725154 @@ 8 3 -198.568884761412875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1791 % Double Excitation Contribution (+/-): 0.0832 % / 99.7378 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022634 | | 3 6 | 1 1 | 55 | | -0.022634 | | 6 3 | 1 1 | 32 | | 0.014189 | | 7 2 | 1 1 | 17 | | 0.014189 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.008463 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3145 % Double Excitation Contribution (+/-): 0.0993 % / 99.5862 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.030608 | | 3 6 | 1 1 | 55 | | -0.030607 | | 6 3 | 1 1 | 32 | | 0.018660 | | 7 2 | 1 1 | 17 | | -0.018660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688628 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.011217 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5717 % Double Excitation Contribution (+/-): 0.6234 % / 2.8049 % ||T1||/||T2|| : 5.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.681659 | | 3 6 | 1 1 | 55 | | 0.681631 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 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= 0.783927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226247 6.156490 2 0.479133 13.037883 3 0.783920 21.331546 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.568891383141505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1791 % Double Excitation Contribution (+/-): 0.0832 % / 99.7378 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022638 | | 3 6 | 1 1 | 55 | | -0.022639 | | 6 3 | 1 1 | 32 | | 0.014188 | | 7 2 | 1 1 | 17 | | 0.014188 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695377 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.008464 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3147 % Double Excitation Contribution (+/-): 0.0993 % / 99.5860 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.030621 | | 3 6 | 1 1 | 55 | | -0.030621 | | 6 3 | 1 1 | 32 | | 0.018658 | | 7 2 | 1 1 | 17 | | -0.018658 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.688623 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.688623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.011219 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5717 % Double Excitation Contribution (+/-): 0.6234 % / 2.8049 % ||T1||/||T2|| : 5.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.681659 | | 3 6 | 1 1 | 55 | | 0.681631 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069124 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069128 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043013 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.052117 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043015 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 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= 0.479133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234350 6.376998 2 0.502350 13.669648 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= 0.502350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233768 6.361154 2 0.500758 13.626316 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= 0.500758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233808 6.362241 2 0.500868 13.629308 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= 0.500868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233805 6.362166 2 0.500860 13.629101 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.851951033858910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1897 % Double Excitation Contribution (+/-): 0.0821 % / 99.7282 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.023540 | | 3 6 | 1 1 | 55 | | -0.023540 | | 6 3 | 1 1 | 32 | | 0.014542 | | 7 2 | 1 1 | 17 | | 0.014542 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695228 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.008711 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3949 % Double Excitation Contribution (+/-): 0.0991 % / 99.5060 % ||T1||/||T2|| : 0.0630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.035249 | | 3 6 | 1 1 | 55 | | -0.035249 | | 6 3 | 1 1 | 32 | | 0.020596 | | 7 2 | 1 1 | 17 | | -0.020596 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686691 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.686691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.012568 Printed all double excitations greater than 0.199605 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240190 6.535911 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240046 6.531974 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240049 6.532063 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.112762386767315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1982 % Double Excitation Contribution (+/-): 0.0814 % / 99.7204 % ||T1||/||T2|| : 0.0446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.024228 | | 3 6 | 1 1 | 55 | | -0.024228 | | 6 3 | 1 1 | 32 | | 0.014832 | | 7 2 | 1 1 | 17 | | 0.014832 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.695121 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.695121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.008904 Printed all double excitations greater than 0.199802 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7321554971 Total MP2 energy: -199.3269315619 Total CC2 energy: -199.3394251907 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8462449 | 23.02749 | 185729.277 | 91.74 | | ^1Ag | 2 | 0.8537268 | 23.23109 | 187371.376 | 91.16 | | ^1Ag | 3 | 0.8714418 | 23.71314 | 191259.361 | 93.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8039995 | 21.87794 | 176457.483 | 97.95 | | ^3Ag | 2 | 0.8325670 | 22.65530 | 182727.342 | 97.04 | | ^3Ag | 3 | 0.8363171 | 22.75735 | 183550.383 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 | | ^1B3u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 | | ^1B3u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 | | ^3B3u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 | | ^3B3u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1112002 | 3.02591 | 24405.617 | 93.92 | | ^1B2u | 2 | 0.7396428 | 20.12670 | 162332.827 | 89.09 | | ^1B2u | 3 | 0.7536335 | 20.50741 | 165403.430 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0721222 | 1.96254 | 15828.987 | 98.41 | | ^3B2u | 2 | 0.7259423 | 19.75389 | 159325.917 | 98.02 | | ^3B2u | 3 | 0.7371765 | 20.05959 | 161791.545 | 95.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8462455 | 23.02751 | 185729.423 | 91.17 | | ^1B1g | 2 | 0.8475643 | 23.06340 | 186018.864 | 91.50 | | ^1B1g | 3 | 0.8972922 | 24.41656 | 196932.880 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8325690 | 22.65535 | 182727.767 | 97.04 | | ^3B1g | 2 | 0.8474058 | 23.05908 | 185984.071 | 96.26 | | ^3B1g | 3 | 0.8871456 | 24.14046 | 194705.959 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4823404 | 13.12515 | 105861.485 | 96.51 | | ^1B1u | 2 | 0.7744766 | 21.07458 | 169977.957 | 92.83 | | ^1B1u | 3 | 0.8253191 | 22.45807 | 181136.594 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1520117 | 4.13645 | 33362.721 | 99.52 | | ^3B1u | 2 | 0.7420724 | 20.19282 | 162866.061 | 97.62 | | ^3B1u | 3 | 0.7623603 | 20.74488 | 167318.749 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 | | ^1B2g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 | | ^1B2g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 | | ^3B2g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 | | ^3B2g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1900978 | 5.17283 | 41721.655 | 92.41 | | ^1B3g | 2 | 0.6716376 | 18.27619 | 147407.410 | 92.52 | | ^1B3g | 3 | 0.8164994 | 22.21808 | 179200.909 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1611679 | 4.38560 | 35372.256 | 98.19 | | ^3B3g | 2 | 0.6595561 | 17.94744 | 144755.840 | 97.13 | | ^3B3g | 3 | 0.8078954 | 21.98395 | 177312.550 | 96.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7744766 | 21.07458 | 169977.973 | 92.83 | | ^1Au | 2 | 0.7758950 | 21.11318 | 170289.275 | 92.99 | | ^1Au | 3 | 0.9678448 | 26.33640 | 212417.384 | 91.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7623610 | 20.74490 | 167318.909 | 97.25 | | ^3Au | 2 | 0.7760121 | 21.11636 | 170314.971 | 96.98 | | ^3Au | 3 | 0.9587692 | 26.08944 | 210425.524 | 96.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4931803312 2 ^1Ag -198.4856983765 3 ^1Ag -198.4679834122 1 ^3Ag -198.5354257322 2 ^3Ag -198.5068581549 3 ^3Ag -198.5031081013 1 ^1B3u -199.2282250147 2 ^1B3u -198.5997823998 3 ^1B3u -198.5857917046 1 ^3B3u -199.2673030174 2 ^3B3u -198.6134828897 3 ^3B3u -198.6022486619 1 ^1B2u -199.2282250147 2 ^1B2u -198.5997823998 3 ^1B2u -198.5857917046 1 ^3B2u -199.2673030174 2 ^3B2u -198.6134828897 3 ^3B2u -198.6022486619 1 ^1B1g -198.4931796635 2 ^1B1g -198.4918608736 3 ^1B1g -198.4421329608 1 ^3B1g -198.5068562188 2 ^3B1g -198.4920194039 3 ^3B1g -198.4522795581 1 ^1B1u -198.8570847695 2 ^1B1u -198.5649486279 3 ^1B1u -198.5141061362 1 ^3B1u -199.1874134470 2 ^3B1u -198.5973528068 3 ^3B1u -198.5770648705 1 ^1B2g -199.1493273417 2 ^1B2g -198.6677876057 3 ^1B2g -198.5229257624 1 ^3B2g -199.1782573313 2 ^3B2g -198.6798690456 3 ^3B2g -198.5315297605 1 ^1B3g -199.1493273417 2 ^1B3g -198.6677876057 3 ^1B3g -198.5229257624 1 ^3B3g -199.1782573313 2 ^3B3g -198.6798690456 3 ^3B3g -198.5315297605 1 ^1Au -198.5649485515 2 ^1Au -198.5635301582 3 ^1Au -198.3715803683 1 ^3Au -198.5770641420 2 ^3Au -198.5634130769 3 ^3Au -198.3806559487 Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3394251907 Total CCSD energy: -199.3254702938 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3606816 | 9.81465 | 79160.464 | 0.15 | | ^1Ag | 2 | 0.3645964 | 9.92117 | 80019.662 | 0.22 | | ^1Ag | 3 | 0.7337189 | 19.96551 | 161032.676 | 26.70 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8084283 | 21.99845 | 177429.498 | 98.21 | | ^3Ag | 2 | 0.8266190 | 22.49345 | 181421.900 | 98.05 | | ^3Ag | 3 | 0.8482775 | 23.08280 | 186175.384 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 | | ^1B3u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 | | ^1B3u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 | | ^3B3u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 | | ^3B3u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1038747 | 2.82658 | 22797.871 | 90.13 | | ^1B2u | 2 | 0.7384784 | 20.09502 | 162077.272 | 12.40 | | ^1B2u | 3 | 0.7662952 | 20.85195 | 168182.361 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0677800 | 1.84439 | 14875.986 | 97.91 | | ^3B2u | 2 | 0.6755749 | 18.38333 | 148271.561 | 20.87 | | ^3B2u | 3 | 0.7350335 | 20.00128 | 161321.210 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3606823 | 9.81467 | 79160.623 | 0.08 | | ^1B1g | 2 | 0.8487402 | 23.09540 | 186276.939 | 20.26 | | ^1B1g | 3 | 0.8721039 | 23.73116 | 191404.686 | 93.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3543660 | 9.64279 | 77774.349 | 0.29 | | ^3B1g | 2 | 0.7714111 | 20.99116 | 169305.157 | 6.48 | | ^3B1g | 3 | 0.8482790 | 23.08285 | 186175.725 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4800960 | 13.06408 | 105368.901 | 94.16 | | ^1B1u | 2 | 0.7996453 | 21.75945 | 175501.852 | 91.99 | | ^1B1u | 3 | 0.8349963 | 22.72140 | 183260.495 | 8.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1332654 | 3.62634 | 29248.382 | 99.48 | | ^3B1u | 2 | 0.3775069 | 10.27248 | 82853.180 | 0.39 | | ^3B1u | 3 | 0.3789395 | 10.31147 | 83167.603 | 0.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 | | ^1B2g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 | | ^1B2g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 | | ^3B2g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 | | ^3B2g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1698046 | 4.62062 | 37267.810 | 84.45 | | ^1B3g | 2 | 0.6721379 | 18.28980 | 147517.214 | 15.66 | | ^1B3g | 3 | 0.7019041 | 19.09978 | 154050.133 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1513312 | 4.11793 | 33213.355 | 96.93 | | ^3B3g | 2 | 0.5968835 | 16.24203 | 131000.777 | 30.86 | | ^3B3g | 3 | 0.6845725 | 18.62817 | 150246.306 | 97.88 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3755440 | 10.21907 | 82422.389 | 0.10 | | ^1Au | 2 | 0.7996459 | 21.75947 | 175501.994 | 91.99 | | ^1Au | 3 | 0.8028308 | 21.84614 | 176201.002 | 94.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3775071 | 10.27249 | 82853.234 | 0.39 | | ^3Au | 2 | 0.7480812 | 20.35632 | 164184.838 | 13.78 | | ^3Au | 3 | 0.7850656 | 21.36272 | 172301.988 | 98.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9647886794 2 ^1Ag -198.9608738828 3 ^1Ag -198.5917514268 1 ^3Ag -198.5170420113 2 ^3Ag -198.4988512857 3 ^3Ag -198.4771928214 1 ^1B3u -199.2215955511 2 ^1B3u -198.5869919002 3 ^1B3u -198.5591750649 1 ^3B3u -199.2576903152 2 ^3B3u -198.6498953463 3 ^3B3u -198.5904367687 1 ^1B2u -199.2215955511 2 ^1B2u -198.5869919002 3 ^1B2u -198.5591750649 1 ^3B2u -199.2576903152 2 ^3B2u -198.6498953463 3 ^3B2u -198.5904367687 1 ^1B1g -198.9647879542 2 ^1B1g -198.4767301018 3 ^1B1g -198.4533663665 1 ^3B1g -198.9711042830 2 ^3B1g -198.5540592322 3 ^3B1g -198.4771912675 1 ^1B1u -198.8453742506 2 ^1B1u -198.5258250118 3 ^1B1u -198.4904740306 1 ^3B1u -199.1922048603 2 ^3B1u -198.9479634246 3 ^3B1u -198.9465308083 1 ^1B2g -199.1556656557 2 ^1B2g -198.6533324063 3 ^1B2g -198.6235662337 1 ^3B2g -199.1741391114 2 ^3B2g -198.7285868319 3 ^3B2g -198.6408977460 1 ^1B3g -199.1556656557 2 ^1B3g -198.6533324063 3 ^1B3g -198.6235662337 1 ^3B3g -199.1741391114 2 ^3B3g -198.7285868319 3 ^3B3g -198.6408977460 1 ^1Au -198.9499262546 2 ^1Au -198.5258243642 3 ^1Au -198.5226394502 1 ^3Au -198.9479631775 2 ^3Au -198.5773891236 3 ^3Au -198.5404046667 Total SCF energy: -198.7321554971 Total RSTAR energy: -199.3254702938 Total CC3 energy: -199.3528113056 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2191171 | 5.96248 | 48090.638 | 0.08 | | ^1Ag | 2 | 0.2256167 | 6.13934 | 49517.135 | 0.13 | | ^1Ag | 3 | 0.5999747 | 16.32614 | 131679.214 | 11.65 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8048078 | 21.89993 | 176634.895 | 94.85 | | ^3Ag | 2 | 0.8172736 | 22.23914 | 179370.811 | 77.89 | | ^3Ag | 3 | 0.8278181 | 22.52608 | 181685.074 | 83.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 | | ^1B3u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 | | ^1B3u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 | | ^3B3u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 | | ^3B3u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0986613 | 2.68471 | 21653.652 | 85.62 | | ^1B2u | 2 | 0.5974099 | 16.25635 | 131116.311 | 11.03 | | ^1B2u | 3 | 0.7636600 | 20.78025 | 167604.006 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0672676 | 1.83044 | 14763.528 | 97.03 | | ^3B2u | 2 | 0.5311516 | 14.45337 | 116574.305 | 21.72 | | ^3B2u | 3 | 0.7308652 | 19.88785 | 160406.368 | 96.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2191177 | 5.96250 | 48090.776 | 0.04 | | ^1B1g | 2 | 0.6070800 | 16.51949 | 133238.655 | 0.16 | | ^1B1g | 3 | 0.8669034 | 23.58964 | 190263.309 | 86.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2095740 | 5.70280 | 45996.172 | 0.16 | | ^3B1g | 2 | 0.5310351 | 14.45020 | 116548.730 | 0.43 | | ^3B1g | 3 | 0.8201084 | 22.31628 | 179992.977 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4624102 | 12.58282 | 101487.301 | 90.95 | | ^1B1u | 2 | 0.5841664 | 15.89598 | 128209.698 | 0.17 | | ^1B1u | 3 | 0.6506236 | 17.70437 | 142795.381 | 6.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1441759 | 3.92323 | 31642.946 | 99.41 | | ^3B1u | 2 | 0.2400495 | 6.53208 | 52684.776 | 0.20 | | ^3B1u | 3 | 0.2417489 | 6.57832 | 53057.754 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 | | ^1B2g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 | | ^1B2g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 | | ^3B2g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 | | ^3B2g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1529554 | 4.16213 | 33569.829 | 74.70 | | ^1B3g | 2 | 0.5409003 | 14.71865 | 118713.890 | 21.43 | | ^1B3g | 3 | 0.6994603 | 19.03328 | 153513.796 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1425973 | 3.88027 | 31296.497 | 94.48 | | ^3B3g | 2 | 0.4584323 | 12.47458 | 100614.257 | 40.41 | | ^3B3g | 3 | 0.6826243 | 18.57515 | 149818.710 | 97.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2380070 | 6.47650 | 52236.505 | 0.05 | | ^1Au | 2 | 0.5841704 | 15.89608 | 128210.574 | 0.17 | | ^1Au | 3 | 0.7998021 | 21.76372 | 175536.267 | 89.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2400489 | 6.53206 | 52684.647 | 0.20 | | ^3Au | 2 | 0.5008603 | 13.62910 | 109926.122 | 0.39 | | ^3Au | 3 | 0.7839199 | 21.33155 | 172050.534 | 96.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1336942349 2 ^1Ag -199.1271946369 3 ^1Ag -198.7528366538 1 ^3Ag -198.5480035012 2 ^3Ag -198.5355377469 3 ^3Ag -198.5249931924 1 ^1B3u -199.2541500068 2 ^1B3u -198.7554014303 3 ^1B3u -198.5891512580 1 ^3B3u -199.2855437204 2 ^3B3u -198.8216596867 3 ^3B3u -198.6219461117 1 ^1B2u -199.2541500068 2 ^1B2u -198.7554014303 3 ^1B2u -198.5891512580 1 ^3B2u -199.2855437204 2 ^3B2u -198.8216596867 3 ^3B2u -198.6219461117 1 ^1B1g -199.1336936064 2 ^1B1g -198.7457313201 3 ^1B1g -198.4859078740 1 ^3B1g -199.1432373258 2 ^3B1g -198.8217762135 3 ^3B1g -198.5327029498 1 ^1B1u -198.8904011356 2 ^1B1u -198.7686449317 3 ^1B1u -198.7021876694 1 ^3B1u -199.2086354320 2 ^3B1u -199.1127617996 3 ^3B1u -199.1110623864 1 ^1B2g -199.1998559105 2 ^1B2g -198.8119110183 3 ^1B2g -198.6533509787 1 ^3B2g -199.2102139725 2 ^3B2g -198.8943790169 3 ^3B2g -198.6701870310 1 ^1B3g -199.1998559105 2 ^1B3g -198.8119110183 3 ^1B3g -198.6533509787 1 ^3B3g -199.2102139725 2 ^3B3g -198.8943790169 3 ^3B3g -198.6701870310 1 ^1Au -199.1148042733 2 ^1Au -198.7686409443 3 ^1Au -198.5530092151 1 ^3Au -199.1127623868 2 ^3Au -198.8519510339 3 ^3Au -198.5688913831 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114208.556 29203.107 Date and time (Linux) : Thu Jan 23 04:16:56 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 hours 43 minutes 32 seconds Total wall time used in DALTON: 8 hours 6 minutes 44 seconds Date and time (Linux) : Thu Jan 23 04:16:56 2020 Host name : nazare065.cluster