************************************************************************ *************** 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 21:03:35 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 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: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.47272542 1.20154810 4.00793303 Time used in DERHAM is 0.18 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 6.52 seconds Total CPU time used in HERMIT: 7.01 seconds Total wall time used in HERMIT: 1.77 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:37 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 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 12 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 1.27 seconds WALL time used in FORMSUP is 0.68 seconds @ 1 -106.601187266 2.22D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.962371 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.756299506 7.24D-01 -1.55D-01 4 1 1 0 Virial theorem: -V/T = 1.995872 @ MULPOP Li 0.59; F -0.59; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.778202718 2.28D-01 -2.19D-02 4 1 1 0 Virial theorem: -V/T = 1.983854 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.781977568 5.09D-02 -3.77D-03 4 1 1 0 Virial theorem: -V/T = 1.987145 @ MULPOP Li 0.57; F -0.57; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.782514315 1.31D-02 -5.37D-04 4 1 1 0 Virial theorem: -V/T = 1.986980 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 6 -106.782558704 2.77D-03 -4.44D-05 4 1 1 0 Virial theorem: -V/T = 1.987002 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 7 -106.782560500 5.09D-04 -1.80D-06 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 8 -106.782560536 7.72D-05 -3.65D-08 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 9 -106.782560537 1.51D-05 -9.93D-10 4 1 1 0 Virial theorem: -V/T = 1.987012 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 10 -106.782560537 2.94D-06 -3.33D-11 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 11 -106.782560537 5.05D-07 -9.52D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.782560537298 5.05D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12724066 -2.42099904 -1.40717604 -0.52489235 0.00557875 0.04591480 0.06584932 0.13752495 0.17392079 0.19073659 0.21334091 0.34917672 0.43893965 0.44488484 0.47233181 0.50836905 0.58642753 0.74165068 0.88104332 0.98677061 1.01092828 1.02484777 1.21032100 1.26628055 2 B1 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463 0.46311157 0.50040892 0.57103812 0.70355154 0.96379831 1.13997727 1.26306056 1.37393222 1.37642892 1.45862626 1.60899782 1.98705424 2.61980603 3.28731829 4.29103232 4.80776264 3 B2 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463 0.46311157 0.50040892 0.57103812 0.70355154 0.96379831 1.13997727 1.26306056 1.37393222 1.37642892 1.45862626 1.60899782 1.98705424 2.61980603 3.28731829 4.29103232 4.80776264 4 A2 0.17392079 0.47233181 0.50836905 1.01092828 1.21032100 1.26628055 1.33316218 2.00041988 2.45134543 4.85901579 5.99735409 12.04444996 12.06696206 15.23934912 15.55712139 31.91852854 E(LUMO) : 0.00557875 au (symmetry 1) - E(HOMO) : -0.52489235 au (symmetry 1) ------------------------------------------ gap : 0.53047110 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.061 1.126 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.782560537298 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.282560537298 @ Final gradient norm: 0.000000505210 Date and time (Linux) : Wed Jan 22 21:03:38 2020 Host name : nazare095.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9724 0.1762 -0.0481 -0.0069 0.0314 0.0458 2 Li :s 0.0003 0.0386 -0.1696 0.2852 -0.1006 0.0655 -0.0593 3 Li :s 0.0009 0.0026 -0.0581 -0.0721 -12.3409 12.6674 37.2459 4 Li :s 0.0016 -0.0801 0.0130 0.0344 21.4091 -27.3008 -63.6238 5 Li :s -0.0001 0.0031 -0.0007 -0.0015 -3.0286 3.0037 6.1381 6 Li :pz 0.0001 0.0067 -0.0883 0.1820 0.0183 0.0087 0.0248 7 Li :pz 0.0013 -0.1432 0.1444 -0.1256 -0.3181 -2.8703 1.4826 8 Li :pz 0.0000 -0.0043 0.0025 -0.0295 -0.0953 -1.1432 1.1179 9 Li :pz -0.0000 0.0008 -0.0004 0.0035 0.5046 1.3909 -0.7230 10 Li :dxx -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878 11 Li :dyy -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878 12 Li :dzz 0.0001 -0.0080 -0.0072 0.0087 -0.0477 -0.4554 0.1605 13 Li :dxx -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561 14 Li :dyy -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561 15 Li :dzz -0.0002 0.0078 0.0075 0.0381 0.0608 1.1793 -0.1742 16 Li :dxx -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423 17 Li :dyy -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423 18 Li :dzz -0.0003 0.0117 -0.0033 -0.0218 -2.3599 2.9578 6.9425 19 Li :fxxz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722 20 Li :fyyz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722 21 Li :fzzz -0.0000 0.0076 -0.0150 0.0144 -0.0008 0.0260 0.0040 22 Li :fxxz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732 23 Li :fyyz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732 24 Li :fzzz -0.0001 0.0113 -0.0121 0.0098 0.0489 0.3263 -0.1874 25 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128 26 Li :g500 0.0000 0.0004 0.0003 -0.0029 0.0144 0.0055 -0.0256 27 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143 28 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128 29 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143 30 Li :g500 0.0000 -0.0008 -0.0007 -0.0033 -0.0128 -0.0964 0.0374 31 F :s 1.0018 -0.0033 0.0081 0.0017 -0.0006 0.0007 0.0009 32 F :s 0.0081 0.1669 -0.9362 0.0004 0.0208 -0.0297 0.0331 33 F :s 0.0003 -0.0062 0.0066 -0.0294 0.0076 -0.0064 -0.0071 34 F :s -0.0026 -0.0012 -0.0052 0.0072 0.0098 -0.0221 0.0048 35 F :s -0.0050 0.0437 -0.0094 0.0292 0.2571 2.2937 -1.1910 36 F :pz -0.0001 -0.0985 0.0243 -0.9833 0.0218 -0.0430 0.0274 37 F :pz -0.0003 -0.0027 0.0014 -0.0219 0.0056 0.0922 -0.0312 38 F :pz 0.0000 0.0116 0.0025 0.1142 -0.0286 -0.3964 0.1380 39 F :pz 0.0003 0.0034 0.0036 -0.0578 -0.0601 -0.5280 0.3102 46 F :dxx 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053 47 F :dyy 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053 48 F :dzz 0.0002 0.0029 -0.0071 -0.0114 0.0083 0.0166 -0.0103 52 F :fxxz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104 53 F :fyyz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104 54 F :fzzz 0.0000 -0.0026 0.0024 -0.0151 0.0019 0.0317 -0.0101 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0381 0.0000 0.0598 0.0128 -0.0754 -0.0874 -0.2285 2 Li :s 0.0686 0.0000 0.2481 -0.1046 -0.0236 -0.3677 -0.3586 3 Li :s 23.1659 -0.0000 59.5982 -21.3029 -35.6350 64.2320 9.3311 4 Li :s -51.4253 0.0000 -99.3674 26.9508 87.2222 -93.9236 6.9056 5 Li :s 3.6332 -0.0000 6.3819 -1.6759 -4.2182 4.5332 -0.1851 6 Li :pz -0.0013 -0.0000 -0.0498 0.0271 -0.0498 0.0541 0.0139 7 Li :pz -6.4650 0.0000 1.3751 -5.8850 14.9885 10.7122 12.7836 8 Li :pz -2.4721 -0.0000 0.4590 -2.7372 2.7630 1.8649 0.7624 9 Li :pz 1.0604 0.0000 -0.1606 0.8959 -0.7024 -0.4605 -0.1461 10 Li :dxx -0.0704 0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715 11 Li :dyy -0.0704 -0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715 12 Li :dzz -0.6012 -0.0000 -0.1059 -1.3527 1.3904 1.3413 2.0191 13 Li :dxx 1.6678 -1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407 14 Li :dyy 1.6678 1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407 15 Li :dzz 0.9386 0.0000 0.9897 3.8083 -1.9833 -2.7075 -5.8140 16 Li :dxx 5.7485 0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666 17 Li :dyy 5.7485 -0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666 18 Li :dzz 6.5306 -0.0000 11.0166 -3.9196 -11.4950 11.3604 -0.5888 19 Li :fxxz 0.3191 0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267 20 Li :fyyz 0.3191 -0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267 21 Li :fzzz 0.0721 -0.0000 0.0040 0.0276 -0.1398 -0.0261 0.0437 22 Li :fxxz 0.7089 -0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976 23 Li :fyyz 0.7089 0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976 24 Li :fzzz 0.6993 0.0000 -0.1587 0.8671 -1.5979 -1.1813 -0.6824 25 Li :g500 -0.0478 0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543 26 Li :g500 -0.0957 0.0000 0.0849 0.1582 0.0804 0.2960 -0.1087 27 Li :g500 -0.1038 0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907 28 Li :g500 -0.0478 -0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543 29 Li :g500 -0.1038 -0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907 30 Li :g500 -0.0857 -0.0000 -0.0370 -0.3193 0.2124 0.2835 0.6175 31 F :s 0.0087 -0.0000 -0.0045 -0.0109 -0.0191 -0.0070 -0.0404 32 F :s 0.1079 -0.0000 -0.0259 0.0436 0.0730 0.0573 -0.1585 33 F :s -0.0968 -0.0000 0.0648 0.1533 0.2461 0.1056 0.5810 34 F :s -0.1661 0.0000 0.1629 0.3399 0.5981 0.3970 2.0834 35 F :s 5.8589 0.0000 -1.9717 3.4975 -14.0590 -9.6758 -18.1772 36 F :pz -0.0218 0.0000 0.0528 0.0953 0.0614 -0.0313 -0.0510 37 F :pz 0.2181 -0.0000 -0.0048 0.2151 -0.4430 -0.2118 0.0542 38 F :pz -0.9165 0.0000 0.0186 -0.9537 1.8653 0.9142 -0.1491 39 F :pz -1.1846 -0.0000 0.3539 -1.0700 2.8878 2.1674 2.5558 40 F :dxx -0.0025 0.0003 0.0019 0.0043 0.0066 0.0022 0.0150 41 F :dyy -0.0025 -0.0003 0.0019 0.0043 0.0066 0.0022 0.0150 42 F :dzz -0.0036 -0.0000 0.0011 0.0045 0.0097 0.0046 0.0152 43 F :dxx -0.0086 0.0002 0.0052 0.0111 0.0211 0.0080 0.0427 44 F :dyy -0.0086 -0.0002 0.0052 0.0111 0.0211 0.0080 0.0427 45 F :dzz -0.0041 0.0000 0.0043 0.0114 0.0114 0.0075 0.0461 46 F :dxx -0.1193 -0.0004 0.0777 0.1571 0.3126 0.1539 0.7643 47 F :dyy -0.1193 0.0004 0.0777 0.1571 0.3126 0.1539 0.7643 48 F :dzz -0.0364 -0.0000 0.0670 0.2118 0.1489 0.0856 0.7606 52 F :fxxz 0.0746 -0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124 53 F :fyyz 0.0746 0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124 54 F :fzzz 0.0732 -0.0000 0.0010 0.0751 -0.1499 -0.0692 0.0156 56 F :g500 -0.0013 -0.0000 0.0014 0.0028 0.0035 0.0016 0.0116 57 F :g500 -0.0024 0.0001 0.0013 0.0034 0.0058 0.0020 0.0106 59 F :g500 -0.0024 -0.0001 0.0013 0.0034 0.0058 0.0020 0.0106 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000 2 Li :px 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000 3 Li :px -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000 4 Li :px 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000 5 Li :dxz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000 6 Li :dxz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000 7 Li :dxz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 0.0000 8 Li :fxxx -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843 9 Li :fxyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529 10 Li :fxzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000 11 Li :fxxx -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645 12 Li :fxyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935 13 Li :fxzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000 14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060 15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180 16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 0.0000 17 F :px -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000 18 F :px 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 -0.0000 19 F :px 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000 20 F :px -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000 23 F :dxz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000 27 F :fxxx -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016 28 F :fxyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047 29 F :fxzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 0.0000 Orbital 8 9 10 11 1 Li :px 0.0780 0.3149 0.0150 -0.0957 2 Li :px -1.6320 1.8432 -6.1895 4.4595 3 Li :px 1.2195 1.9455 0.1700 -0.1786 4 Li :px -0.3323 -0.5207 -0.0460 0.0462 5 Li :dxz 1.8630 -0.7301 -2.1182 -1.6244 6 Li :dxz -8.7692 4.4163 3.2767 10.0921 7 Li :dxz 1.4478 -0.5619 -0.7240 -0.9915 8 Li :fxxx 0.0131 0.1289 0.1681 -0.3156 9 Li :fxyy 0.0131 0.1289 0.1681 -0.3156 10 Li :fxzz 0.2109 0.2463 -0.3716 0.7405 11 Li :fxxx 0.0027 -0.6131 0.4854 -0.2243 12 Li :fxyy 0.0027 -0.6131 0.4854 -0.2243 13 Li :fxzz -0.7849 -0.1694 -0.5468 -0.0672 14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372 17 F :px 0.2689 -0.2242 -0.1139 0.3415 18 F :px 0.3857 -0.0465 0.4896 -0.2724 19 F :px -1.6532 0.1967 -2.1801 1.3312 20 F :px 1.8604 -1.8715 6.9182 -4.4556 22 F :dxz -0.0026 -0.0007 -0.0046 0.0347 23 F :dxz 0.0039 0.0622 -0.1838 0.3780 27 F :fxxx 0.1648 -0.0241 0.2208 -0.1407 28 F :fxyy 0.1648 -0.0241 0.2208 -0.1407 29 F :fxzz 0.1671 -0.0178 0.2186 -0.1569 30 F :g500 -0.0007 -0.0030 0.0074 -0.0102 31 F :g500 -0.0007 -0.0030 0.0074 -0.0102 32 F :g500 -0.0007 -0.0034 0.0072 -0.0106 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000 2 Li :py 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000 3 Li :py -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000 4 Li :py 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000 5 Li :dyz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000 6 Li :dyz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000 7 Li :dyz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000 8 Li :fxxy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529 9 Li :fyyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843 10 Li :fyzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000 11 Li :fxxy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935 12 Li :fyyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645 13 Li :fyzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000 14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180 15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060 16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000 17 F :py -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000 18 F :py 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 0.0000 19 F :py 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000 20 F :py -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000 23 F :dyz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000 27 F :fxxy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047 28 F :fyyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016 29 F :fyzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0780 0.3149 0.0150 -0.0957 2 Li :py -1.6320 1.8432 -6.1895 4.4595 3 Li :py 1.2195 1.9455 0.1700 -0.1786 4 Li :py -0.3323 -0.5207 -0.0460 0.0462 5 Li :dyz 1.8630 -0.7301 -2.1182 -1.6244 6 Li :dyz -8.7692 4.4163 3.2767 10.0921 7 Li :dyz 1.4478 -0.5619 -0.7240 -0.9915 8 Li :fxxy 0.0131 0.1289 0.1681 -0.3156 9 Li :fyyy 0.0131 0.1289 0.1681 -0.3156 10 Li :fyzz 0.2109 0.2463 -0.3716 0.7405 11 Li :fxxy 0.0027 -0.6131 0.4854 -0.2243 12 Li :fyyy 0.0027 -0.6131 0.4854 -0.2243 13 Li :fyzz -0.7849 -0.1694 -0.5468 -0.0672 14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372 17 F :py 0.2689 -0.2242 -0.1139 0.3415 18 F :py 0.3857 -0.0465 0.4896 -0.2724 19 F :py -1.6532 0.1967 -2.1801 1.3312 20 F :py 1.8604 -1.8715 6.9182 -4.4556 22 F :dyz -0.0026 -0.0007 -0.0046 0.0347 23 F :dyz 0.0039 0.0622 -0.1838 0.3780 27 F :fxxy 0.1648 -0.0241 0.2208 -0.1407 28 F :fyyy 0.1648 -0.0241 0.2208 -0.1407 29 F :fyzz 0.1671 -0.0178 0.2186 -0.1569 30 F :g500 -0.0007 -0.0030 0.0074 -0.0102 31 F :g500 -0.0007 -0.0030 0.0074 -0.0102 32 F :g500 -0.0007 -0.0034 0.0072 -0.0106 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8381 1.6983 0.8480 -3.0718 -0.0677 -0.0000 0.0888 2 Li :dxy 3.7620 -7.8710 -3.8475 11.4840 0.7082 0.0000 -0.0922 3 Li :dxy -1.8394 1.6383 0.7529 -1.4303 -0.0851 -0.0000 0.0097 4 Li :fxyz -0.0256 -0.1979 0.4234 0.0487 0.4502 -0.0000 1.5951 5 Li :fxyz 0.0680 0.6106 -1.1603 -0.0119 -0.1916 0.0000 -1.0265 6 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 -0.2887 0.0237 7 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 0.2887 0.0237 8 Li :g500 -0.2876 0.5756 0.3335 -1.1114 0.6435 -0.0000 -0.1044 9 F :dxy -0.0005 -0.0016 0.0001 -0.0038 0.0146 -0.0000 0.0093 10 F :dxy -0.0004 0.0018 -0.0129 -0.0059 -0.0191 -0.0000 0.0033 11 F :dxy 0.0008 0.0200 -0.0879 -0.0114 -0.2843 0.0000 -0.0347 13 F :fxyz 0.0004 -0.0089 0.0161 0.0096 0.0311 -0.0000 0.0289 14 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 0.0002 0.0035 15 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 -0.0002 0.0035 16 F :g500 -0.0003 -0.0008 0.0015 -0.0018 0.0108 0.0000 0.0031 Orbital 8 9 10 1 Li :dxy 0.8689 -0.6500 0.1598 2 Li :dxy -9.8735 -0.2769 1.2939 3 Li :dxy 0.9513 0.0324 -0.1125 4 Li :fxyz 0.1468 -1.1469 0.3130 5 Li :fxyz -0.0520 0.3540 -0.2117 6 Li :g500 1.0845 0.0977 -0.1560 7 Li :g500 1.0845 0.0977 -0.1560 8 Li :g500 1.1396 -0.3894 -0.1608 9 F :dxy -0.0027 -0.0054 -0.0402 10 F :dxy -0.0221 0.1769 -0.0158 11 F :dxy -0.1591 1.7229 -0.0438 12 F :fxyz 0.0038 0.0017 -0.0915 13 F :fxyz -0.0054 0.0009 1.0721 14 F :g500 0.0027 -0.0345 -0.0264 15 F :g500 0.0027 -0.0345 -0.0264 16 F :g500 0.0030 -0.0328 -0.0301 Total CPU time used in SIRIUS : 3.20 seconds Total wall time used in SIRIUS : 1.16 seconds Date and time (Linux) : Wed Jan 22 21:03:38 2020 Host name : nazare095.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 -26.1272 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4210 In total frozen-core per symmetry-class: 2 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 : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.0766217392142892 Iter. 1: Coupled cluster CC2 energy : -107.0765305665265146 Iter. 2: Coupled cluster CC2 energy : -107.0789576378075338 Iter. 3: Coupled cluster CC2 energy : -107.0796395482507535 Iter. 4: Coupled cluster CC2 energy : -107.0795317149527932 Iter. 5: Coupled cluster CC2 energy : -107.0795246645092789 Iter. 6: Coupled cluster CC2 energy : -107.0795483829187020 Iter. 7: Coupled cluster CC2 energy : -107.0795506807696427 Iter. 8: Coupled cluster CC2 energy : -107.0795483975409041 Iter. 9: Coupled cluster CC2 energy : -107.0795484459682996 Iter. 10: Coupled cluster CC2 energy : -107.0795484092231078 Iter. 11: Coupled cluster CC2 energy : -107.0795483910955852 Iter. 12: Coupled cluster CC2 energy : -107.0795484057392741 Iter. 13: Coupled cluster CC2 energy : -107.0795484091057830 CC2 energy converged to within 0.10D-07 is -107.079548409106 Final 2-norm of the CC vector function: 5.75545330D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total MP2 energy: -107.0766217392 Total CC2 energy: -107.0795484091 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2394950466 6.5169917294 2 0.3183888999 8.6638026825 3 0.3471378287 9.4461008307 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.840053362505031 @@ 1 2 -106.761159509237402 @@ 1 3 -106.732410580400227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9283 % Double Excitation Contribution : 7.0717 % ||T1||/||T2|| : 3.6250 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 | 57 | | 0.755703 | | 1 1 | 3 2 | 59 | | 0.509061 | | 1 1 | 6 2 | 62 | | -0.199766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.055064 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.055626 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.054815 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.054815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.192799 Printed all double excitations greater than 0.053185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7241 % Double Excitation Contribution : 7.2759 % ||T1||/||T2|| : 3.5699 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 | 58 | | 0.841620 | | 1 1 | 4 2 | 60 | | -0.359623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.067395 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.065025 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056316 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.059347 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056316 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.059347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192587 Printed all double excitations greater than 0.053948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2901 % Double Excitation Contribution : 7.7099 % ||T1||/||T2|| : 3.4598 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 | 57 | | 0.580301 | | 1 1 | 3 2 | 59 | | -0.696428 | | 1 1 | 6 2 | 62 | | 0.255638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | 0.011502 | | 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | 0.011443 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016059 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.018667 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018513 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.021658 | | 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | 0.012019 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.014819 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.017177 | | 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | -0.012132 | | 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.012608 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.018277 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.016238 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.021799 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.043753 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.013869 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.046953 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.034124 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024045 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013063 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.019078 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.018534 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.019248 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.054517 | | 1 1 1 1 | 9 3 2 2 | 65 59 | 2139 | -0.011269 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.053580 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.038717 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.028874 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014350 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.012007 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.013505 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.022088 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014186 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.017695 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.012734 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022273 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.038833 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038087 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.043189 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043317 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.025170 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026455 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018508 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015713 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011585 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.011360 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.023411 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.042970 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.040694 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.050873 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.047563 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.031965 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.030825 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.021529 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.018572 | | 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.013258 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.013503 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.014576 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.012256 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.018413 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.014833 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.012620 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022271 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.038832 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038088 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.043189 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043317 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.025170 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026455 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018508 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015713 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011585 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.011360 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.023413 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.042972 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.040693 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.050873 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.047563 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.031965 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.030825 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.021529 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.018572 | | 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.013258 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.013503 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.014575 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.012257 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.018412 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.014833 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.012620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.011107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385330291 6.4908139009 2 0.3160422737 8.5999477367 3 0.3466864808 9.4338190285 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.841015380031692 @@ 1 2 -106.763506135389434 @@ 1 3 -106.732861928340867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3161 % Double Excitation Contribution (+/-): 0.9492 % / 1.7347 % ||T1||/||T2|| : 6.0216 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 | 57 | | 0.766724 | | 1 1 | 3 2 | 59 | | 0.520665 | | 1 1 | 6 2 | 62 | | -0.201399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007668 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009375 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006627 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.006871 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009959 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011688 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007746 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009247 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006638 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006815 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007238 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009024 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024800 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006968 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027763 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020210 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.015645 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007718 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007698 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.011891 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.014686 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017568 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012807 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010555 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007802 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010512 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012378 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019665 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023153 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018924 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020849 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024293 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.027887 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.022515 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.024757 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015979 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.017785 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015341 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016523 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010637 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011578 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008938 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010051 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007146 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007078 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.007363 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.007728 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011901 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.015021 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.011324 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012686 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015758 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018891 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013860 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015389 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011257 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.012659 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010095 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010890 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007010 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007632 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006729 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007581 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010514 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012376 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019666 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023152 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018924 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020849 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024294 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.027886 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.022515 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.024757 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015979 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.017785 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015341 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016523 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010637 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011578 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008938 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010051 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007146 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007078 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.007363 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.007727 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011902 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.015020 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.011324 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012686 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015758 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018890 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013860 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015389 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011257 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.012659 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010095 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010890 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007010 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007632 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006729 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.006553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1975 % Double Excitation Contribution (+/-): 1.0066 % / 1.7959 % ||T1||/||T2|| : 5.8892 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 | 58 | | 0.842276 | | 1 1 | 4 2 | 60 | | -0.376587 | | 1 1 | 7 2 | 63 | | -0.200184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.008314 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.010278 | | 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | 0.007399 | | 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.006777 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | 0.007365 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010985 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.012847 | | 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.007077 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.010417 | | 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.007038 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.007698 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.012770 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011881 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.008483 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.029161 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.008403 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.032258 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.024100 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.016711 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009158 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.007291 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.013616 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010722 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.012950 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009743 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007233 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012501 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013727 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022396 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024379 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.022600 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025114 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.025541 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.028086 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.027014 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029613 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.015203 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016959 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007371 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006995 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.017011 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.018340 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.011777 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012837 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.009585 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.010930 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.008471 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.008281 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.006975 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.007971 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.009096 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.010007 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007583 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.009770 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.010965 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.011989 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.010487 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.012053 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.006828 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.007519 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007115 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007684 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012501 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013727 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022396 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024379 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.022600 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025114 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.025541 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.028085 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.027014 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029613 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.015203 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016959 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007371 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006995 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.017011 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.018340 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.011777 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012837 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.009585 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.010930 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.008471 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.008281 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.006975 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.007971 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.009096 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010007 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007583 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.009770 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.010965 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.011989 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.010487 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.012053 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.006828 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.007519 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007115 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.006696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 1.1391 % / 2.0244 % ||T1||/||T2|| : 5.5327 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 | 57 | | 0.596239 | | 1 1 | 3 2 | 59 | | -0.708048 | | 1 1 | 6 2 | 62 | | 0.265686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007633 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | -0.007220 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008762 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008321 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.009395 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009536 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010972 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007621 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.008719 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008835 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.018849 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025975 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.024532 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017688 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012410 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.009798 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.008824 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.010815 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.024124 | | 1 1 1 1 | 9 3 2 2 | 65 59 | (-) 2139 | -0.007313 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026686 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.019457 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.014560 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.007396 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.011240 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009063 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.008826 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010259 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011029 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018877 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019600 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018324 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019513 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.021108 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.022043 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020552 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022275 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.011876 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.012916 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.012666 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013607 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008732 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009513 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.008080 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.011266 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.012276 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.019372 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.022157 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.018829 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.020705 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.022505 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.025986 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.022038 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.024139 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.014416 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.016261 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.014501 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.015641 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.010039 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.010933 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.008370 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.009429 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.007353 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007769 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009475 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007710 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010254 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011035 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018876 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019601 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018325 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019512 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.021108 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.022043 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020552 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022275 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.011876 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.012916 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.012665 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013607 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008732 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009513 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.008080 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.011271 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.012271 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.019374 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.022156 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.018828 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.020706 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.022505 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.025986 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.022038 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.024139 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.014416 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.016261 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.014501 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.015641 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.010039 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.010933 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.008370 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.009429 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.007354 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007770 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009474 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.007114 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3011198763 8.1938886475 2 0.3113579940 8.4724820016 3 0.3784628488 10.2984979884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.778428532795658 @@ 2 2 -106.768190415104371 @@ 2 3 -106.701085560286188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3224 % Double Excitation Contribution : 6.6776 % ||T1||/||T2|| : 3.7384 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 | 63 | | 0.756139 | | 1 2 | 3 1 | 65 | | 0.504845 | | 1 2 | 6 1 | 68 | | -0.194131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.053200 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062234 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.052674 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.052465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.821325 | | 2 1 | 2 2 | 33 | | -0.446547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.058599 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057007 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057697 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056455 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.059990 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6779 % Double Excitation Contribution : 7.3221 % ||T1||/||T2|| : 3.5577 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 | 64 | | -0.229789 | | 2 1 | 1 2 | 32 | | 0.443485 | | 2 1 | 2 2 | 33 | | 0.766268 | | 2 1 | 4 2 | 35 | | -0.253094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056247 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.056193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192539 Printed all double excitations greater than 0.054119 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 3 3.79370230D-01 3.90741420D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.29956980 2 0.31056938 3 0.37937023 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.907414D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995459300 8.1510593899 2 0.3103441413 8.4448936674 3 0.3776240398 10.2756728349 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.780002479098840 @@ 2 2 -106.769204267760770 @@ 2 3 -106.701924369268198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6819 % Double Excitation Contribution (+/-): 0.7196 % / 1.5985 % ||T1||/||T2|| : 6.4915 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 | 63 | | 0.762296 | | 1 2 | 3 1 | 65 | | 0.515084 | | 1 2 | 6 1 | 68 | | -0.198189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022687 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.017418 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012285 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006514 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.010196 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012796 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023645 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022606 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.028844 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.026245 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018608 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007172 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.017475 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011668 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009727 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006978 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011439 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007651 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006535 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007362 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.011393 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.014224 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.010711 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.012001 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015030 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.017802 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012950 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014182 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010622 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.011794 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009320 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010061 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | -0.006392 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.006815 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006770 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007227 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.009088 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.015966 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009920 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006958 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.009042 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010572 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007676 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006609 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008581 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010197 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011921 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019000 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022097 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018147 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.019946 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023285 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026364 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021284 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023073 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015061 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.016509 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.014243 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015340 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009755 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010392 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.008298 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.008703 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006984 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007504 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.013420 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.014334 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010952 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008313 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | 0.006586 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.006491 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019168 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011128 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007805 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021038 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013146 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008783 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007086 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008890 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021979 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.007495 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.014350 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.013552 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018599 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.016158 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012930 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011705 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007919 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006137 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006395 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.009678 | | 1 2 2 2 | 19 7 1 1 | 81 119 | (+) 15893 | 0.006248 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.006090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2325 % Double Excitation Contribution (+/-): 0.9529 % / 1.8146 % ||T1||/||T2|| : 5.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.830726 | | 2 1 | 2 2 | 33 | | -0.464444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008532 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010966 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.010207 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.012721 | | 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.007008 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007187 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010182 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.006729 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.006998 | | 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.007344 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013058 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016946 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024901 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020955 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024469 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.025642 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.029287 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026568 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028722 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.016387 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017866 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017156 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018117 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.011895 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.012687 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.009751 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010849 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008133 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007876 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007117 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007933 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012711 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013920 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022865 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025073 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022419 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024346 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.026519 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.029138 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026155 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028503 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.016164 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017854 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016798 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018066 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011634 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.012656 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.009548 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010847 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008025 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007886 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.006964 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007930 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.014404 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015664 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011328 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009021 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.006784 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012298 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007630 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011263 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012078 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015997 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013159 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013940 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009666 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010273 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009401 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009483 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007513 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011250 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.010550 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.010704 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009181 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.030267 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007945 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.031474 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.022902 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.016741 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008763 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006707 | | 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.007538 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006684 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006749 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.011478 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.012822 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010373 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.011401 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014233 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015701 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012573 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013783 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009330 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010167 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008726 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009378 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.013116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.006654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0651 % Double Excitation Contribution (+/-): 1.0363 % / 1.8986 % ||T1||/||T2|| : 5.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.484601 | | 2 1 | 2 2 | 33 | | 0.800682 | | 2 1 | 4 2 | 35 | | -0.274887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007808 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008450 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.026554 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.016794 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.014485 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.016272 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018830 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017840 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016892 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018559 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009280 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010436 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010155 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.011202 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006992 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007858 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008416 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009117 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014639 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015836 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015035 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.016216 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016167 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017713 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017027 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018484 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009326 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010436 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010407 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.011207 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007174 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007833 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007996 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027930 | | 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.007123 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.029350 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.021361 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.016045 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008120 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007517 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.012386 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.014429 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.022217 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.021833 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022471 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.020162 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.028162 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.024626 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.026302 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.016028 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017795 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.016409 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.017220 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008445 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.007359 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008422 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007465 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.007207 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.006872 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020023 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020058 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014620 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010103 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.008045 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.010364 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.009679 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.012075 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.009602 | | 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | -0.007123 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.007103 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.011454 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011945 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.009426 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.010248 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007643 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007372 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (+) 5698 | -0.006937 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007547 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011831 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012893 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.021438 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.023667 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.020464 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.022216 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.025432 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.028098 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.023983 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.026199 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016056 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017656 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.015882 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.017106 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.011010 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011945 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.009106 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.010302 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007469 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007374 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.007558 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007481 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.008108 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.010662 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009840 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.010213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.006853 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3011198763 8.1938886475 2 0.3113579940 8.4724820016 3 0.3784628488 10.2984979884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.778428532795672 @@ 3 2 -106.768190415104371 @@ 3 3 -106.701085560286174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3224 % Double Excitation Contribution : 6.6776 % ||T1||/||T2|| : 3.7384 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 | 79 | | 0.756139 | | 1 3 | 3 1 | 81 | | 0.504845 | | 1 3 | 6 1 | 84 | | -0.194131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.052465 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.053200 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062234 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.052674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.821325 | | 3 1 | 2 2 | 33 | | -0.446547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057697 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056455 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.058599 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057007 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.059990 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.062231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6779 % Double Excitation Contribution : 7.3221 % ||T1||/||T2|| : 3.5577 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 | 80 | | -0.229789 | | 3 1 | 1 2 | 32 | | 0.443485 | | 3 1 | 2 2 | 33 | | 0.766268 | | 3 1 | 4 2 | 35 | | -0.253094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056247 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.056193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192539 Printed all double excitations greater than 0.054119 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 3 3.79370230D-01 3.90741420D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.29956980 2 0.31056938 3 0.37937023 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.907414D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995458974 8.1510585016 2 0.3103440408 8.4448909326 3 0.3776235956 10.2756607473 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.780002511746218 @@ 3 2 -106.769204368266372 @@ 3 3 -106.701924813482094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6819 % Double Excitation Contribution (+/-): 0.7196 % / 1.5985 % ||T1||/||T2|| : 6.4915 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 | 79 | | 0.762296 | | 1 3 | 3 1 | 81 | | 0.515085 | | 1 3 | 6 1 | 84 | | -0.198189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.009042 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010572 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007676 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011921 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022097 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.019946 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026364 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023073 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.016509 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015340 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010392 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.008703 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007504 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012796 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023645 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022606 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.028844 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.026245 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018608 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007172 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.017475 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011669 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009727 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.013420 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.014335 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010952 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008313 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012930 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011439 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007651 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006535 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006770 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007805 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006609 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008581 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | 0.006586 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019168 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011128 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006395 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008783 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007086 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008890 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021979 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022686 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.017418 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012285 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006514 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.010196 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006978 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007362 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.014224 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.012001 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.017802 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014182 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.011794 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010061 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.006815 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.007495 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.014350 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.013552 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018599 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.016158 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007227 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.006491 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021038 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013146 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.009088 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.015966 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009920 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.006958 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006137 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.009678 | | 3 2 1 2 | 20 28 2 1 | 51 140 | (+) 18677 | 0.006248 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011705 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007919 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006395 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018147 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021284 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012950 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.014243 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009320 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006984 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010198 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.010711 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015061 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010622 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009755 | | 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | 0.006392 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.008298 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019000 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.011393 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023285 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.006090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2325 % Double Excitation Contribution (+/-): 0.9530 % / 1.8146 % ||T1||/||T2|| : 5.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.830725 | | 3 1 | 2 2 | 33 | | -0.464445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008532 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010966 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.010207 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.012721 | | 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.007008 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007187 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010182 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.006729 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.006998 | | 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.007344 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013919 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025073 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024347 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.029138 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028503 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017854 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018066 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.012656 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010847 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007886 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007930 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013058 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016946 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024901 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020955 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024469 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025642 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.029287 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026568 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028722 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.016387 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017866 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017156 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018117 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011895 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.012687 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.009751 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010849 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008133 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007876 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007117 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007934 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.014404 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015664 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011328 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009021 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.006784 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006749 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012822 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011401 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015701 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013783 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010167 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009378 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007513 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011250 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.010550 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.010704 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009181 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.030267 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007945 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.031474 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.022901 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.016741 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008763 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006707 | | 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.007538 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.013116 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006684 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012298 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007630 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011263 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012078 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015997 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013159 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013940 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009666 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010273 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009401 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009483 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026155 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.016164 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.016798 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.011634 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.009548 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008025 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.006964 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.011479 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010373 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014233 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012573 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009330 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008726 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012711 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022865 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022419 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.026519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.006654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0652 % Double Excitation Contribution (+/-): 1.0363 % / 1.8986 % ||T1||/||T2|| : 5.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.484516 | | 3 1 | 2 2 | 33 | | 0.800581 | | 3 1 | 4 2 | 35 | | -0.274845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007807 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009115 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015833 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.016213 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017709 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018479 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010434 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.011206 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007832 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008448 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.026551 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.016791 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014482 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.016269 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018826 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017836 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016888 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018555 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009278 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010434 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010154 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.011201 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006991 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007857 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007996 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027928 | | 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.007122 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.029346 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.021359 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.016044 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008119 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007517 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.012385 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012892 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.023665 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022214 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.028094 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.026196 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017653 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.017104 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008421 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008443 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011943 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.010301 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007373 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007557 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007463 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.007203 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.006870 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020020 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020053 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014618 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010102 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.008106 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.008044 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.010363 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.009678 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.012073 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.009601 | | 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | -0.007122 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.007102 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.010661 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009842 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.010211 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.014428 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.022215 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.021832 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022469 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.020159 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.028158 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.024623 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.026299 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.016026 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017793 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.016407 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.017218 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.011453 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011943 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.009425 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.010247 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007642 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007372 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (+) 5729 | -0.006936 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.007546 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007480 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017023 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.009324 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010406 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007173 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.007357 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011830 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.021435 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.020462 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.025429 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.023980 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016054 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.015880 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.011009 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.009105 | | 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007468 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008414 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.014637 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015033 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.016164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.006853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3712471668 10.1021492922 2 0.3724754046 10.1355713444 3 0.4150434699 11.2939073243 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.708301242321994 @@ 4 2 -106.707073004466736 @@ 4 3 -106.664504939169859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2733 % Double Excitation Contribution : 6.7267 % ||T1||/||T2|| : 3.7237 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 | 64 | | 0.578585 | | 2 3 | 2 1 | 65 | | -0.323314 | | 3 2 | 1 1 | 33 | | 0.578590 | | 3 2 | 2 1 | 34 | | -0.323318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013870 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018278 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015885 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013217 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021326 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018169 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.024369 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016087 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011831 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023133 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039377 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037799 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044561 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.042561 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026645 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012265 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026794 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017845 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014536 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013421 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020653 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015156 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013922 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012201 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019641 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016068 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.022211 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013871 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012509 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.013024 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010542 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035663 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.035858 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.027643 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020764 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035052 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033544 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039171 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037739 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023023 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023536 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015923 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013078 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011775 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016638 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017596 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013397 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018237 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013448 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012293 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013866 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012507 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.013023 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010543 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.035665 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023131 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039379 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037801 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.044561 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.042558 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.026643 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012265 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026795 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017846 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014537 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013420 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016637 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017596 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013397 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021325 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018167 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024367 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020653 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015156 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013922 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.035855 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.027643 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018279 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015885 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012203 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013870 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.016088 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011831 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020762 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035054 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033546 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.039170 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037737 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023022 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023537 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015924 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013079 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011775 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019640 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016067 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022209 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018237 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013448 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012293 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.010374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4420 % Double Excitation Contribution : 6.5580 % ||T1||/||T2|| : 3.7747 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 | 64 | | -0.581723 | | 2 3 | 2 1 | 65 | | 0.319931 | | 3 2 | 1 1 | 33 | | 0.581777 | | 3 2 | 2 1 | 34 | | -0.319963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013952 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018387 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015978 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018646 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.017108 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023475 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016183 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011901 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020556 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038273 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037582 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044491 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.042752 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026741 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012343 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026935 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017941 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014616 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013496 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020273 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014889 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013730 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011554 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018646 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.015712 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021619 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013970 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012599 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.013117 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010617 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035911 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036088 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.027817 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020556 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034920 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033601 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039339 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038043 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023267 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010247 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023756 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.016088 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013222 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011875 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016458 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017405 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013246 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018171 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013473 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012272 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013968 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012598 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.013116 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010616 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035909 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020554 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038271 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037579 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044486 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.042746 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026738 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.012342 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026933 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017940 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014615 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013495 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016458 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017402 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013243 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.018645 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017107 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023473 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020270 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014887 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013728 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036083 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.027815 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.018386 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.015977 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011551 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013952 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016182 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011900 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020554 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034918 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.033599 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039334 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038038 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023265 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.010246 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023755 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.016087 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013222 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011874 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.018645 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015712 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021618 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018168 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013471 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.193331 Printed all double excitations greater than 0.010243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7698 % Double Excitation Contribution : 7.2302 % ||T1||/||T2|| : 3.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.951365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.066531 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.056640 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.054750 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.066343 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.064986 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.070468 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.056640 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.054750 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.066343 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.064985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192634 Printed all double excitations greater than 0.053778 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3692682772 10.0483009683 2 0.3722144982 10.1284717188 3 0.4153118412 11.3012100788 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.710280131872423 @@ 4 2 -106.707333910915466 @@ 4 3 -106.664236567871612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.7202 % / 1.6330 % ||T1||/||T2|| : 6.4416 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 | 64 | | 0.579951 | | 2 3 | 2 1 | 65 | | -0.341093 | | 3 2 | 1 1 | 33 | | 0.579936 | | 3 2 | 2 1 | 34 | | -0.341085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006931 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008673 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009139 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007556 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.007941 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009440 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008973 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012206 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006946 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008043 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010013 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018779 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018534 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022036 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021247 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013343 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006139 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013422 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008951 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007299 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006725 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010829 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007956 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007345 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008545 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007864 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008326 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011065 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006154 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006926 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006239 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006505 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016380 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017796 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016705 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017909 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012808 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013808 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008830 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011198 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016620 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013967 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016408 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017026 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019344 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017569 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018837 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010712 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011531 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011791 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007633 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007988 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006338 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006567 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008020 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008727 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008588 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009230 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006509 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007034 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009033 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009552 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006607 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007058 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006361 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006485 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006152 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006924 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006239 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.006506 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016382 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017798 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010013 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018781 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018535 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022035 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021246 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013343 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006139 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013423 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008951 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007299 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006724 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008021 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008728 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008588 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009230 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006510 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007034 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009441 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008974 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012206 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010828 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007956 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007346 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007634 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.016704 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017908 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012809 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013809 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008673 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009139 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007555 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007940 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011200 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013968 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017025 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008326 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011139 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006362 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006932 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006947 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008043 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008830 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016622 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016409 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019344 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018836 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011531 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011792 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007989 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006568 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008546 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007864 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011065 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009552 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007058 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006485 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017568 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009032 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010712 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006607 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.006338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.006136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5310 % Double Excitation Contribution (+/-): 0.7518 % / 1.7172 % ||T1||/||T2|| : 6.2851 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 | 64 | | -0.593272 | | 2 3 | 2 1 | 65 | | 0.328011 | | 3 2 | 1 1 | 33 | | 0.593365 | | 3 2 | 2 1 | 34 | | -0.328060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006289 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007114 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008897 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009375 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007752 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.008147 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006427 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010406 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009120 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012169 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007125 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008251 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011694 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020024 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019314 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022823 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021869 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013722 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006309 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013784 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009188 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007490 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006899 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010538 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007768 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007116 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008704 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007704 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008483 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010939 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006329 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007120 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006422 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006686 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016849 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018306 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.017159 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018397 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.013156 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014182 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009262 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011890 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017290 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014680 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016973 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017806 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019915 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019321 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011090 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011776 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011505 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012061 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007885 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.008162 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006528 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006704 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007746 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008437 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008294 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008920 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006286 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006789 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009026 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009165 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006647 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006764 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006293 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.006330 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007121 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.006422 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006686 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016846 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018303 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011694 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020021 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019311 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022818 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021865 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013720 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006308 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013783 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009187 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007489 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006898 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007745 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008435 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008293 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008919 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006286 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006788 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010404 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.009118 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012167 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010537 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007768 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007115 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.007884 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.017156 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018394 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013154 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014180 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008896 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009374 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.007750 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.008145 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011889 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014677 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017802 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008481 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011504 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006292 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006289 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007113 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007124 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008250 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009262 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017287 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016970 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019911 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019317 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011774 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012060 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.008161 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006703 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008702 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007702 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010937 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009164 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006764 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006427 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018301 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009026 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.011089 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006647 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0764 % Double Excitation Contribution (+/-): 1.0429 % / 1.8807 % ||T1||/||T2|| : 5.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.973187 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.035979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034197 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.0795484091057830 Iter. 1: Coupled cluster CCSD energy : -107.0699284893050134 Iter. 2: Coupled cluster CCSD energy : -107.0727026548147620 Iter. 3: Coupled cluster CCSD energy : -107.0739268330391951 Iter. 4: Coupled cluster CCSD energy : -107.0738295520365000 Iter. 5: Coupled cluster CCSD energy : -107.0738007396793847 Iter. 6: Coupled cluster CCSD energy : -107.0737973663669749 Iter. 7: Coupled cluster CCSD energy : -107.0737918766237300 Iter. 8: Coupled cluster CCSD energy : -107.0737908827324105 Iter. 9: Coupled cluster CCSD energy : -107.0737921767651386 Iter. 10: Coupled cluster CCSD energy : -107.0737921946102347 Iter. 11: Coupled cluster CCSD energy : -107.0737923208368159 Iter. 12: Coupled cluster CCSD energy : -107.0737923953986268 Iter. 13: Coupled cluster CCSD energy : -107.0737923873254402 CCSD energy converged to within 0.10D-07 is -107.073792387325 Final 2-norm of the CC vector function: 7.75206102D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total RSTAR energy: -107.0795484091 Total CCSD energy: -107.0737923873 +--------------------------------------------+ ! 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: 37954 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 0.2747742244 7.4769869905 2 0.3569189441 9.7122585205 3 0.3926093053 10.6834426507 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.799018162947874 @@ 1 2 -106.716873443197585 @@ 1 3 -106.681183082032575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5826 % Double Excitation Contribution : 4.4174 % ||T1||/||T2|| : 4.6517 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 | 57 | | 0.736576 | | 1 1 | 3 2 | 59 | | 0.528997 | | 1 1 | 6 2 | 62 | | -0.216367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.010461 | | 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | 0.009612 | | 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | -0.009682 | | 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.009234 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016032 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.011582 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.019123 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | -0.013803 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.010941 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.015448 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.010902 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.011095 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.011811 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.009663 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.011462 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.016767 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.034071 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.008487 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.041154 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.033169 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.025544 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014119 | | 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.010782 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.012519 | | 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.008998 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.021324 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008850 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.009051 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.024396 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.029070 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | 0.023134 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.018732 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.009565 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.008489 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.009695 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.015036 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.010858 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.008649 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | -0.009153 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010200 | | 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.009240 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.013453 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.026667 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.026192 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.036092 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.036236 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.026362 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026648 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019154 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.017002 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011421 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.013030 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009466 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.019190 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.018078 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.026669 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.025054 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.020267 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.019161 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.013747 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.012381 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009464 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.012200 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.009355 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | -0.010155 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010200 | | 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.009240 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.013453 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.026667 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.026192 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.036092 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.036236 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.026362 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026648 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019154 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.017002 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011421 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.013030 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009466 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.019190 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.018078 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.026669 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.025054 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.020267 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.019161 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.013747 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.012381 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009464 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.012200 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.009355 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | -0.010155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.008407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6250 % Double Excitation Contribution : 4.3750 % ||T1||/||T2|| : 4.6752 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 | 58 | | 0.811171 | | 1 1 | 4 2 | 60 | | -0.399008 | | 1 1 | 7 2 | 63 | | -0.202936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.047771 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.042196 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6773 % Double Excitation Contribution : 4.3227 % ||T1||/||T2|| : 4.7047 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 | 57 | | 0.625282 | | 1 1 | 3 2 | 59 | | -0.661467 | | 1 1 | 6 2 | 62 | | 0.277317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.009086 | | 1 1 1 1 | 28 3 2 1 | 84 3 | 3489 | -0.009439 | | 1 1 1 1 | 30 3 2 1 | 86 3 | 3658 | -0.008481 | | 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | 0.008694 | | 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | 0.008626 | | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.013390 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.014353 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.016054 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.017104 | | 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.008991 | | 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | 0.009819 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013497 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014027 | | 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.008783 | | 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | -0.009811 | | 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.010396 | | 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.010747 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.009266 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.013401 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.026915 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.010004 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.035886 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.029736 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.020937 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013206 | | 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.009374 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018632 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.008892 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.008390 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.031264 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.037393 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.030378 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.022744 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.013117 | | 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.009210 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.010817 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019396 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.009795 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.014978 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.012223 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.009844 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.008922 | | 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.008854 | | 2 1 2 1 | 16 3 1 1 | 128 3 | 8131 | -0.009204 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012195 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.022911 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.023879 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.029280 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.032717 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.019717 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.022561 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.016251 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.014084 | | 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.010274 | | 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.010870 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.011962 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.023577 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.024037 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.031552 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.033251 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.022683 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.023957 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.017221 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.015175 | | 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.010505 | | 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.011646 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.010394 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.009545 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.014116 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.013080 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.010746 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.010091 | | 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.008854 | | 3 1 3 1 | 16 3 1 1 | 159 3 | 12564 | -0.009204 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012195 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.022911 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.023879 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.029280 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.032717 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.019717 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.022561 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.016251 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.014084 | | 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.010274 | | 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.010870 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.011963 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.023578 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.024037 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.031552 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.033251 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.022683 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.023957 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.017221 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.015175 | | 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.010505 | | 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.011646 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.010393 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.009545 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.014116 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.013080 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.010746 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.010091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.008316 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 3 3.91653695D-01 7.38556708D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.27139488 2 0.35201753 3 0.39165370 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 7.385567D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713989576 7.3851413089 2 0.3520678007 9.5802521929 3 0.3869566970 10.5296273540 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.802393429746701 @@ 1 2 -106.721724586622230 @@ 1 3 -106.686835690348971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.4537 % / 1.0957 % ||T1||/||T2|| : 7.9714 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 | 57 | | 0.736467 | | 1 1 | 3 2 | 59 | | 0.537725 | | 1 1 | 6 2 | 62 | | -0.214377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005248 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006485 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.005625 | | 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | 0.005266 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007857 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005688 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009483 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.006921 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005450 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007677 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005489 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005550 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005879 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006232 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014835 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.005354 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.020101 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016480 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012655 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007073 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.005352 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006251 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010637 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010126 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.014235 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011611 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009362 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007619 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.005108 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005430 | | 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005106 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005502 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006912 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010874 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013686 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010963 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.013189 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014811 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.018383 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014831 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.018187 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010864 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013341 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010950 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013378 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007713 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009610 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.006580 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.008523 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005116 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005718 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006527 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005017 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007543 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010148 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007463 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009298 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010776 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013933 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010163 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012822 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008459 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.010471 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007918 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009799 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.005574 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007025 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006318 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006140 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005126 | | 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005106 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005502 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006912 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010874 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013686 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010963 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.013189 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014811 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.018383 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014831 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.018187 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010864 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013341 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010950 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013378 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007713 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009610 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.006580 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.008523 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005116 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005718 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006527 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005017 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007543 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010148 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007463 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009298 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010776 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013933 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010163 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012822 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008459 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.010471 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007918 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009799 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.005574 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007025 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006318 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006140 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4813 % Double Excitation Contribution (+/-): 0.4614 % / 1.0573 % ||T1||/||T2|| : 8.0527 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 | 58 | | 0.789783 | | 1 1 | 4 2 | 60 | | -0.409761 | | 1 1 | 6 2 | 62 | | -0.202248 | | 1 1 | 7 2 | 63 | | -0.248137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.005434 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.006854 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | 0.005753 | | 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | 0.005703 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.008302 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010052 | | 1 1 1 1 | 4 14 2 1 | 60 14 | (-) 1784 | -0.005137 | | 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005692 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008530 | | 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005541 | | 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006565 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.005881 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.005704 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.016252 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.005610 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.022403 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.018915 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.013123 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.008371 | | 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.005793 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011929 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.007764 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.011115 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009342 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006824 | | 1 1 1 1 | 30 4 2 2 | 86 60 | (-) 3715 | 0.006030 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005266 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006080 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.006248 | | 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005576 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006246 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007098 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011800 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013547 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.012518 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.014811 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.014791 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.017565 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.017249 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.020637 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.009557 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.011920 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.005160 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.005305 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.011691 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.014155 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008236 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010179 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.006720 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.008794 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.006129 | | 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.006617 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.004937 | | 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.006756 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006078 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007095 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005406 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007482 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.007889 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.009346 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008182 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010481 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.005296 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006494 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.005908 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007284 | | 2 1 2 1 | 13 4 1 2 | 125 60 | (-) 7810 | 0.005283 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005099 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.005362 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.006682 | | 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005576 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006246 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007098 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011799 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013547 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.012518 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.014811 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.014791 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.017565 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.017249 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.020637 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.009557 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.011920 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.005160 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.005305 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.011691 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.014155 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008236 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010179 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.006720 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.008794 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.006129 | | 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.006617 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.004937 | | 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.006756 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006078 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007095 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005406 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007482 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.007889 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.009346 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008182 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010481 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.005296 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006494 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.005908 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007284 | | 3 1 3 1 | 13 4 1 2 | 156 60 | (-) 12150 | 0.005283 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005099 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.005362 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.006682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.004929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.4463 % / 0.8376 % ||T1||/||T2|| : 8.7686 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 | 113 | | -0.497216 | | 2 2 | 2 1 | 114 | | 0.389742 | | 3 3 | 1 1 | 144 | | -0.492690 | | 3 3 | 2 1 | 145 | | 0.386183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | -0.004843 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005799 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.004562 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007732 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009275 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.005578 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007070 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.009386 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.010686 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.007085 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007819 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007635 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008901 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005490 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006351 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | 0.005273 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.005988 | | 2 1 2 1 | 2 21 1 2 | 114 77 | (-) 6518 | 0.004723 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | 0.004724 | | 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.005520 | | 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | -0.004798 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005745 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.004544 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007660 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009192 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.005526 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007008 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.009301 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010587 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.007022 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007745 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007566 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008819 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005441 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006291 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | 0.005225 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.005933 | | 3 1 3 1 | 2 21 1 2 | 145 77 | (-) 10517 | 0.004679 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | 0.004681 | | 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.005469 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006580 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.009254 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012795 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014711 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009983 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010903 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007522 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006271 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.005779 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.004821 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008088 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010447 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007787 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008314 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.005794 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.004918 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.008092 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010844 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.005339 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.009161 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.007505 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011148 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010114 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.010664 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.011628 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006867 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007603 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007094 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008349 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | 0.004867 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.005787 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.004844 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010802 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.005225 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.012259 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.008174 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010745 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006422 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008164 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.008128 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.006372 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006016 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005551 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006320 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009099 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.007410 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008139 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.005475 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005044 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011068 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009995 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010692 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006308 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005039 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.007409 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.010571 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.011514 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008097 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.008040 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006808 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007528 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.006323 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.005947 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007029 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008271 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005501 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006259 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | 0.004823 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.005733 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.004800 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006520 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.009167 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012677 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.014575 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009891 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010803 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007453 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006213 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.005726 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.004772 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008011 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.010348 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007714 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008236 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.005740 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.004872 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.004598 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004597 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004556 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.004556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8938 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.004532 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.3271434294 8.9020255483 2 0.3471230345 9.4456982591 3 0.4086264565 11.1192915061 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.746648957957618 @@ 2 2 -106.726669352855609 @@ 2 3 -106.665165930827825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5139 % Double Excitation Contribution : 4.4861 % ||T1||/||T2|| : 4.6142 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 | 63 | | 0.740966 | | 1 2 | 3 1 | 65 | | 0.522954 | | 1 2 | 6 1 | 68 | | -0.206470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.046556 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.044811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6598 % Double Excitation Contribution : 4.3402 % ||T1||/||T2|| : 4.6947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.770770 | | 2 1 | 2 2 | 33 | | -0.518050 | | 2 1 | 3 2 | 34 | | -0.210021 | | 2 1 | 4 2 | 35 | | 0.196484 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.043514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6971 % Double Excitation Contribution : 4.3029 % ||T1||/||T2|| : 4.7160 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 | 64 | | 0.808584 | | 1 2 | 4 1 | 66 | | -0.402554 | | 1 2 | 7 1 | 69 | | -0.202761 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.045408 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.050965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041487 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.3230128006 8.7896254205 2 0.3449473677 9.3864953560 3 0.4061133253 11.0509057278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.750779586775067 @@ 2 2 -106.728845019579055 @@ 2 3 -106.667679062013505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5721 % Double Excitation Contribution (+/-): 0.3527 % / 1.0752 % ||T1||/||T2|| : 8.3086 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 | 63 | | 0.735514 | | 1 2 | 3 1 | 65 | | 0.530909 | | 1 2 | 6 1 | 68 | | -0.211904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.015539 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.012828 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009257 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005028 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008048 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007933 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.015720 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.015796 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.021661 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.021723 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016227 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.005870 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.016340 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011205 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009462 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005364 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006399 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011733 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008043 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006901 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.005773 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.004955 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.007518 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.009981 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.007270 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009065 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010687 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013658 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.009704 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.012099 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.008285 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.010194 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007464 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009274 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | -0.005154 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.006375 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.005482 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.004876 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.006146 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.005115 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.006439 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.010605 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007182 | | 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.004825 | | 1 1 2 1 | 37 4 1 2 | 99 60 | (-) 8005 | 0.004979 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007426 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.008828 | | 1 1 2 1 | 21 25 1 2 | 83 81 | (-) 10803 | 0.005135 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006379 | | 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005690 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008319 | | 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | 0.005182 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.005549 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.006915 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.010960 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.013626 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.010851 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.013024 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.014829 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.018206 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.014391 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.017408 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.010708 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013063 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.010432 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.012781 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007209 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.008801 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006191 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007451 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.005113 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.006335 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.004795 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.005499 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.008888 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.010861 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008843 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.006861 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | 0.005629 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.006230 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010343 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.006767 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005454 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.013162 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.009064 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.012882 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.005471 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.011022 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010938 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.015619 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.015083 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012204 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.005421 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.005535 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008068 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.005978 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006787 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006781 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.004908 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006787 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.004908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.004780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5003 % Double Excitation Contribution (+/-): 0.4269 % / 1.0727 % ||T1||/||T2|| : 8.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.767227 | | 2 1 | 2 2 | 33 | | -0.535914 | | 2 1 | 3 2 | 34 | | -0.222913 | | 2 1 | 4 2 | 35 | | 0.214421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005390 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005568 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008219 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006726 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009804 | | 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005566 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008120 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005463 | | 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005675 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006377 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007700 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013352 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.010706 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014066 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.013944 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017994 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016270 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.019620 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.010169 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012585 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011485 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013769 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008130 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009909 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.006734 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008638 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005622 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006055 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.004978 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006626 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006191 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007136 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011839 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013751 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012190 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014150 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.015248 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.018011 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016360 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.019483 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010314 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012554 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011379 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013701 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008014 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009855 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006639 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008611 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005569 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006057 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006614 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.011437 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014535 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011655 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009066 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.005069 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007448 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008879 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.005098 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009020 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008229 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013078 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010342 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012914 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007577 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.009615 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007956 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009486 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.006227 | | 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005122 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005189 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005443 | | 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | -0.005499 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006239 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.005314 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005732 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.017155 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.005312 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021667 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.017713 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.012914 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007813 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005015 | | 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005921 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005677 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006761 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.005415 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005679 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006789 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005963 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.004936 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008299 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009779 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.007913 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009388 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011114 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013127 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010600 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012847 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.007981 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.009507 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007783 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009389 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.005474 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.006729 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005960 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.005854 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.005134 | | 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005390 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011198 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.005695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.004898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.3667 % / 1.0717 % ||T1||/||T2|| : 8.2779 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 | 63 | | 0.204566 | | 1 2 | 2 1 | 64 | | 0.793062 | | 1 2 | 4 1 | 66 | | -0.422680 | | 1 2 | 7 1 | 69 | | -0.221363 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.024463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.3271434294 8.9020255483 2 0.3471230345 9.4456982591 3 0.4086264565 11.1192915061 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.746648957957589 @@ 3 2 -106.726669352855609 @@ 3 3 -106.665165930827797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5139 % Double Excitation Contribution : 4.4861 % ||T1||/||T2|| : 4.6142 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 | 79 | | 0.740966 | | 1 3 | 3 1 | 81 | | 0.522954 | | 1 3 | 6 1 | 84 | | -0.206470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.046556 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.044811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6598 % Double Excitation Contribution : 4.3402 % ||T1||/||T2|| : 4.6947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.770770 | | 3 1 | 2 2 | 33 | | -0.518050 | | 3 1 | 3 2 | 34 | | -0.210021 | | 3 1 | 4 2 | 35 | | 0.196484 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.043514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6971 % Double Excitation Contribution : 4.3029 % ||T1||/||T2|| : 4.7160 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 | 80 | | 0.808584 | | 1 3 | 4 1 | 82 | | -0.402554 | | 1 3 | 7 1 | 85 | | -0.202761 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.045408 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.050965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.3230127998 8.7896254003 2 0.3449473698 9.3864954118 3 0.4061132789 11.0509044637 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.750779587518920 @@ 3 2 -106.728845017526140 @@ 3 3 -106.667679108471688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5721 % Double Excitation Contribution (+/-): 0.3527 % / 1.0752 % ||T1||/||T2|| : 8.3086 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 | 79 | | 0.735514 | | 1 3 | 3 1 | 81 | | 0.530909 | | 1 3 | 6 1 | 84 | | -0.211904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007426 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.008828 | | 3 1 1 1 | 22 46 2 2 | 53 102 | (-) 13587 | 0.005135 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006379 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.006915 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.013626 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.013024 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.018206 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.017408 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013063 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.012781 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.008801 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007451 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.006335 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007933 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.015720 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.015796 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.021661 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.021723 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016227 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.005870 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.016340 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011205 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009462 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.008888 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.010861 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008843 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.006861 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012204 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011733 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008043 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006901 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.005773 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.004876 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005454 | | 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005690 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008319 | | 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | 0.005182 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | 0.005629 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010343 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.006767 | | 1 1 3 1 | 21 4 1 2 | 99 60 | (-) 8005 | 0.004979 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006787 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.004908 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.012882 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.015539 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.012828 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009257 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005028 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008048 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.004795 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.005499 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005364 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006399 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.004955 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.009981 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009065 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013658 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.012099 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.010194 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009274 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.006375 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.005482 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.005471 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.011022 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010938 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.015619 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.015083 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.006146 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.005115 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.006230 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.005421 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.005535 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.013162 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.009064 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.006439 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.010605 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007182 | | 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.004825 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006781 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008068 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.005978 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006787 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.004908 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.010851 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.014391 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.009704 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.010432 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007464 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.005113 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.005549 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.007270 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.010708 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.008285 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007209 | | 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | 0.005154 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006191 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.010960 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.007518 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.014829 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.004780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5003 % Double Excitation Contribution (+/-): 0.4269 % / 1.0727 % ||T1||/||T2|| : 8.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.767227 | | 3 1 | 2 2 | 33 | | -0.535914 | | 3 1 | 3 2 | 34 | | -0.222913 | | 3 1 | 4 2 | 35 | | 0.214421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005390 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005568 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008219 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006726 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009804 | | 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005566 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008120 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005463 | | 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005675 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007136 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013751 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014150 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.018011 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.019483 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012554 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013701 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009855 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008611 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006057 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006614 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006377 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007700 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013352 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.010706 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014066 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.013944 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017994 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016270 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.019620 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010169 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012585 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011485 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013769 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008130 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009909 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006734 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008638 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005622 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006055 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.004978 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006626 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.011437 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014535 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011655 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009066 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.005069 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007448 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.004936 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009779 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009388 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013127 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012847 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.009507 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009389 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.006227 | | 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005122 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005443 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005189 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006239 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006729 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005960 | | 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | -0.005499 | | 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005390 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.005314 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005732 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.017155 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.005312 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021667 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.017713 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.012914 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007813 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005015 | | 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005921 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011198 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005677 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006761 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.005415 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008879 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.005098 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009020 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008229 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013078 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010342 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.012914 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007577 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.009615 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007956 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009486 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005679 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006789 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005963 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.005695 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.005854 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.005134 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016360 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010314 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011379 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008014 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.006639 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005569 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008299 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.007913 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011114 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010600 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.007981 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007783 | | 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.005474 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006191 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011839 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012190 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.015248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.004898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.3667 % / 1.0717 % ||T1||/||T2|| : 8.2779 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 | 79 | | 0.204565 | | 1 3 | 2 1 | 80 | | 0.793063 | | 1 3 | 4 1 | 82 | | -0.422679 | | 1 3 | 7 1 | 85 | | -0.221362 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.024463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3975970104 10.8191650102 2 0.3990405877 10.8584467486 3 0.4538390211 12.3495879737 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.676195376945302 @@ 4 2 -106.674751799578488 @@ 4 3 -106.619953366187488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5855 % Double Excitation Contribution : 4.4145 % ||T1||/||T2|| : 4.6532 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 | 64 | | 0.546643 | | 2 3 | 2 1 | 65 | | -0.367229 | | 3 2 | 1 1 | 33 | | 0.546642 | | 3 2 | 2 1 | 34 | | -0.367228 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010117 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010041 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010041 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010117 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010956 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013186 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012174 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008575 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010386 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017899 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.016519 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022833 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.009323 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009326 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012931 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009543 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013424 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024765 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024821 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.032265 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033530 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.022829 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.009712 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024188 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016556 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013714 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012694 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021659 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016450 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016060 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010928 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009110 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009575 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015694 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013784 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019270 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008486 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019951 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.023672 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019737 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011625 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020770 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020601 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026149 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027098 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017695 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018823 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012962 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010747 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009694 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.012455 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014938 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012130 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008942 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017436 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013389 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012636 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008621 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019951 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013424 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024765 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024821 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.032265 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033530 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.022829 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.009712 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024188 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016556 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.013714 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012694 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012455 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014938 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012130 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008942 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017899 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016519 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022833 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021659 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016450 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016060 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010928 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009110 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023672 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019737 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.013186 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012174 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008575 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009575 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008486 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010956 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012931 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009543 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011625 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020770 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.020601 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.026149 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027098 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017695 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.018823 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012962 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.010747 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009694 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015694 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013784 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019270 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017437 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013389 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012636 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008621 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.010386 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009323 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.008404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7815 % Double Excitation Contribution : 4.2185 % ||T1||/||T2|| : 4.7650 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 | 64 | | -0.549617 | | 2 3 | 2 1 | 65 | | 0.364982 | | 3 2 | 1 1 | 33 | | 0.549617 | | 3 2 | 2 1 | 34 | | -0.364982 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010190 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010190 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010190 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010190 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010983 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013256 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012240 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008494 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015132 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015221 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021655 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.008787 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012984 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009590 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011527 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023552 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024368 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031883 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033489 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.022755 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.009760 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024204 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016570 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013728 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012726 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021082 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016010 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015751 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010721 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.008944 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009236 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015132 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013461 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018822 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020078 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.023808 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019849 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011527 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020662 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020566 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026153 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027199 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017778 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018935 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013051 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010838 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009768 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.012415 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014861 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012059 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008895 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017265 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013275 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012575 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008624 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020078 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011527 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023552 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.024368 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031883 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.033489 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.022755 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.009760 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024204 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016570 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013728 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012726 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012415 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014861 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012059 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.008895 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015132 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015221 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021655 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021082 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016010 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015751 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010721 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008944 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.023808 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019849 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013256 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012240 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008494 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009236 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.010983 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012984 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009590 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011527 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020662 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.020566 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026153 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027199 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.017778 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018935 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013051 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010838 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009768 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015132 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013461 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018822 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017265 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013275 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012575 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.008624 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.008787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.008216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6425 % Double Excitation Contribution : 4.3575 % ||T1||/||T2|| : 4.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.961781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.042544 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.045530 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.049481 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.054071 | | 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.044110 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.045530 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.049481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041749 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3938537310 10.7173051974 2 0.3985394191 10.8448092562 3 0.4539806426 12.3534416896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.679938656301644 @@ 4 2 -106.675252968215744 @@ 4 3 -106.619811744727940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6418 % Double Excitation Contribution (+/-): 0.3216 % / 1.0366 % ||T1||/||T2|| : 8.5222 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 | 64 | | 0.536593 | | 2 3 | 2 1 | 65 | | -0.384237 | | 3 2 | 1 1 | 33 | | 0.536590 | | 3 2 | 2 1 | 34 | | -0.384235 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004901 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004967 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004967 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004901 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005366 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005641 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006485 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005080 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.005975 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007778 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007947 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011258 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.004896 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004686 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006343 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.004683 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005567 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011402 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011832 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015527 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016346 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011141 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.004769 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011848 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008121 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006739 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006232 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011136 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008440 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008357 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005721 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.004801 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006295 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006345 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005794 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009262 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008502 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009820 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010011 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011638 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008159 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009691 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005303 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009289 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007329 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.009690 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009633 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012462 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010966 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013158 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.006925 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008597 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007589 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009197 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005272 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006344 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005270 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004750 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005652 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006588 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006712 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007874 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005285 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006384 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.004705 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007057 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008849 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005270 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006788 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005344 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006522 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008502 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009820 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005567 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011402 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011832 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015527 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016346 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011141 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.004769 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011848 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008121 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006739 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006232 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005652 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006588 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006712 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007874 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005285 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006384 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.004705 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007778 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007947 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011258 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011136 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008440 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008357 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005721 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.004801 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005272 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010012 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011638 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008159 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009691 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005641 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006485 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005080 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005975 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005303 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007329 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009633 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005794 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007589 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005344 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005366 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.004686 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006343 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.004683 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009289 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009690 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012462 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013158 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008597 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009197 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006344 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005270 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004750 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006295 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006345 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009262 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008849 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006788 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006522 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.004896 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010966 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007057 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006925 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.004662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5705 % Double Excitation Contribution (+/-): 0.3357 % / 1.0938 % ||T1||/||T2|| : 8.3040 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 | 64 | | -0.555476 | | 2 3 | 2 1 | 65 | | 0.371787 | | 3 2 | 1 1 | 33 | | 0.555476 | | 3 2 | 2 1 | 34 | | -0.371787 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005097 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005097 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005097 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005097 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005567 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005825 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006700 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005256 | | 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.006184 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005131 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008866 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008278 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011424 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004853 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006567 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.004844 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006756 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012494 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012559 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016349 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017029 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011606 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.004949 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012309 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008432 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006993 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006468 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010963 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008326 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008161 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005576 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006313 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006231 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005953 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009134 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008783 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010148 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010343 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012032 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008441 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010028 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005751 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009729 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007830 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010109 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010253 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012946 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011616 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013630 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007308 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008865 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007990 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009489 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005556 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006537 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005419 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004899 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005408 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006324 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006438 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007575 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005083 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006144 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007136 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008554 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005386 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006570 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005383 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006267 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008783 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010148 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.006756 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012494 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.012559 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016349 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017029 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011606 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.004949 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012309 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008432 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006993 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006468 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005408 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006324 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006438 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007575 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005083 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006144 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008866 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008278 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011424 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010963 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008326 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008161 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005576 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.005556 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010343 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012032 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008441 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010028 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.005825 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.006700 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.005256 | | 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.006184 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005751 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.007830 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010253 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005953 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007990 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005383 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005567 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004853 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006567 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.004844 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009729 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010109 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012946 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013630 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008865 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009489 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006537 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005419 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004899 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006313 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.006231 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009134 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008554 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006570 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006267 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005131 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011616 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007136 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007308 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.4804 % / 1.1156 % ||T1||/||T2|| : 7.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.974945 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.027332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025266 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.0737923873254402 Iter. 1: Coupled cluster CC3 energy : -107.0830622868272854 Iter. 2: Coupled cluster CC3 energy : -107.0826248764238500 Iter. 3: Coupled cluster CC3 energy : -107.0827135178080738 Iter. 4: Coupled cluster CC3 energy : -107.0827607516758775 Iter. 5: Coupled cluster CC3 energy : -107.0827632509520981 Iter. 6: Coupled cluster CC3 energy : -107.0827591183048639 Iter. 7: Coupled cluster CC3 energy : -107.0827598863985344 Iter. 8: Coupled cluster CC3 energy : -107.0827603324304107 Iter. 9: Coupled cluster CC3 energy : -107.0827601051480826 Iter. 10: Coupled cluster CC3 energy : -107.0827601619139529 Iter. 11: Coupled cluster CC3 energy : -107.0827601645843430 CC3 energy converged to within 0.10D-07 is -107.082760164584 Final 2-norm of the CC vector function: 8.37948873D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total RSTAR energy: -107.0737923873 Total CC3 energy: -107.0827601646 +--------------------------------------------+ ! 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: 37954 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= 0.392609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719320207 7.3996466941 2 0.3546304872 9.6499864399 3 0.3901678964 10.6170085342 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.810828143889964 @@ 1 2 -106.728129677379741 @@ 1 3 -106.692592268224999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0098 % Double Excitation Contribution : 7.9902 % ||T1||/||T2|| : 3.3934 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 | 57 | | 0.723129 | | 1 1 | 3 2 | 59 | | 0.521108 | | 1 1 | 6 2 | 62 | | -0.214307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056898 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056793 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.057183 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2409 % Double Excitation Contribution : 7.7591 % ||T1||/||T2|| : 3.4479 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 | 58 | | 0.796975 | | 1 1 | 4 2 | 60 | | -0.395982 | | 1 1 | 7 2 | 63 | | -0.198404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065585 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064949 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056722 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057934 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056722 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1599 % Double Excitation Contribution : 7.8401 % ||T1||/||T2|| : 3.4285 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 | 57 | | 0.613250 | | 1 1 | 3 2 | 59 | | -0.649312 | | 1 1 | 6 2 | 62 | | 0.273719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016522 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017516 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018372 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019481 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013932 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014504 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.016347 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.017259 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.022064 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.044369 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.014252 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.049955 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.036085 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024277 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014524 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018226 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.016128 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.016004 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.050972 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.050989 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.036185 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026313 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014248 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.011617 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019042 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.015868 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.020274 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.014465 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.011384 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.011781 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.023040 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.041096 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.040049 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.047005 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045663 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.027133 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026484 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018109 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015005 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.021931 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.040980 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.039022 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.049256 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.045380 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030765 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.027952 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.019150 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.016243 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.017529 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.015308 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.021480 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.017637 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014427 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.011762 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.023040 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.041096 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.040049 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.047004 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045663 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.027133 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026484 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018109 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015005 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.021931 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.040980 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.039022 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.049256 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.045380 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030765 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.027952 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.019150 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.016243 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.017529 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.015308 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.021480 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.017637 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014427 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.011762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.011200 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= 0.390168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271936 7.399761 2 0.354635 9.650096 3 0.390173 10.617153 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.692586961483926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0164 % Double Excitation Contribution : 7.9836 % ||T1||/||T2|| : 3.3949 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 | 57 | | 0.723151 | | 1 1 | 3 2 | 59 | | 0.521130 | | 1 1 | 6 2 | 62 | | -0.214309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056860 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056771 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.057152 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.057152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2469 % Double Excitation Contribution : 7.7531 % ||T1||/||T2|| : 3.4494 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 | 58 | | 0.797003 | | 1 1 | 4 2 | 60 | | -0.395989 | | 1 1 | 7 2 | 63 | | -0.198416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065541 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064925 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056693 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057912 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056693 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.192090 Printed all double excitations greater than 0.055689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1665 % Double Excitation Contribution : 7.8335 % ||T1||/||T2|| : 3.4301 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 | 57 | | 0.613282 | | 1 1 | 3 2 | 59 | | -0.649326 | | 1 1 | 6 2 | 62 | | 0.273727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016517 | | 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017512 | | 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018369 | | 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019478 | | 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013930 | | 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014503 | | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.016327 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.017244 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.022047 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.044335 | | 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.014245 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.049935 | | 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.036077 | | 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024272 | | 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014523 | | 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018226 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.016113 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.015988 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.050936 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.050968 | | 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.036176 | | 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026306 | | 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014248 | | 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.011616 | | 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019041 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.015856 | | 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.020264 | | 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.014461 | | 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.011382 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.011779 | | 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.023020 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.041064 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.040020 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.046978 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045645 | | 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.027126 | | 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026481 | | 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018108 | | 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015004 | | 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.021912 | | 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.040950 | | 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.038997 | | 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.049230 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.045363 | | 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030757 | | 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.027948 | | 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.019149 | | 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.016243 | | 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.017519 | | 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.015300 | | 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.021471 | | 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.017631 | | 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014423 | | 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.011759 | | 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.023019 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.041064 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.040020 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.046978 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045645 | | 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.027126 | | 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026481 | | 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018108 | | 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015004 | | 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.021913 | | 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.040950 | | 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.038997 | | 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.049230 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.045363 | | 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030757 | | 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.027948 | | 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.019149 | | 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.016243 | | 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.017519 | | 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.015299 | | 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.021470 | | 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.017631 | | 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014423 | | 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.011759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.011195 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= 0.354635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271966 7.400585 2 0.354656 9.650693 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.728103701273824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1103 % Double Excitation Contribution : 7.8897 % ||T1||/||T2|| : 3.4168 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 | 57 | | 0.723528 | | 1 1 | 3 2 | 59 | | 0.521331 | | 1 1 | 6 2 | 62 | | -0.214356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056255 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056461 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.056666 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.056666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.191948 Printed all double excitations greater than 0.056177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3324 % Double Excitation Contribution : 7.6676 % ||T1||/||T2|| : 3.4701 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 | 58 | | 0.797377 | | 1 1 | 4 2 | 60 | | -0.396096 | | 1 1 | 7 2 | 63 | | -0.198473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.064934 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064597 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056217 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057623 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056217 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055381 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272043 7.402657 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.810717528448023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3097 % Double Excitation Contribution : 7.6903 % ||T1||/||T2|| : 3.4646 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 | 57 | | 0.724210 | | 1 1 | 3 2 | 59 | | 0.521851 | | 1 1 | 6 2 | 62 | | -0.214617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.055774 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.055619 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.055619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055463 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.386957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2695489735 7.3348006800 2 0.3507523594 9.5444572133 3 0.3877731103 10.5518430906 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.813211191133391 @@ 1 2 -106.732007805217393 @@ 1 3 -106.694987054286642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution (+/-): 0.9864 % / 2.0028 % ||T1||/||T2|| : 5.6968 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 | 57 | | 0.733121 | | 1 1 | 3 2 | 59 | | 0.535131 | | 1 1 | 6 2 | 62 | | -0.215198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006926 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007808 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009770 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007023 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010972 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007972 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008036 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010450 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024889 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007688 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028210 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020110 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014912 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007863 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010579 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007841 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016830 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019807 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014061 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011004 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007584 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008429 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007568 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011423 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013109 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021063 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024430 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019703 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022128 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025132 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029283 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021640 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025325 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015674 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018475 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013305 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015871 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008829 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010841 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007138 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007652 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009333 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014440 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017704 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013284 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015360 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017983 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021702 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014660 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017600 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012058 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014313 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009581 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011561 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007896 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007209 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007213 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009366 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011423 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013109 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021063 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024430 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019703 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022128 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025132 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029283 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021640 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025325 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015674 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018475 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013305 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015871 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008829 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010841 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007138 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007652 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009333 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014440 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017704 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013284 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015360 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017983 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021702 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014660 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017600 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012058 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014313 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009581 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011561 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007896 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007209 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007213 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.006916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1237 % Double Excitation Contribution (+/-): 0.9800 % / 1.8963 % ||T1||/||T2|| : 5.8109 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 | 58 | | 0.789545 | | 1 1 | 4 2 | 60 | | -0.411098 | | 1 1 | 7 2 | 63 | | -0.241459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007124 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008241 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010325 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011644 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008983 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011663 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008128 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011081 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007402 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026736 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007682 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.031081 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023074 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015404 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009318 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011971 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007743 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012760 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015249 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011307 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.008003 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006862 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007731 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007231 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007229 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012499 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013298 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022287 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024090 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021936 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024427 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024822 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027958 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024967 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028680 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013596 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016319 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014154 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016770 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009427 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011508 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007251 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009533 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006827 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011056 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012130 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009455 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012055 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012807 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014409 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011656 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014275 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007442 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008777 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007136 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008601 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006931 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008411 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007229 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012499 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013297 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022287 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024090 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021936 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024427 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024823 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027958 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024967 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028680 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013596 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016319 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014154 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016770 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009427 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011508 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007251 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009533 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006827 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011056 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012130 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009455 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012054 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012807 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014409 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011656 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014275 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007442 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008777 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007136 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008601 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006931 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.006784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.9076 % / 1.4689 % ||T1||/||T2|| : 6.4094 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 | 57 | | -0.331546 | | 1 1 | 3 2 | 59 | | 0.308855 | | 2 2 | 1 1 | 113 | | -0.436906 | | 2 2 | 2 1 | 114 | | 0.340453 | | 3 3 | 1 1 | 144 | | -0.441907 | | 3 3 | 2 1 | 145 | | 0.344050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.008085 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013666 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.013546 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009610 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.006647 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010484 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.012002 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.008686 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010221 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.013921 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007310 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.010997 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009451 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013281 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011299 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.010927 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.011975 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007117 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007159 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.006341 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.007115 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010007 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.013451 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007472 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010431 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.008549 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013162 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009284 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.011021 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007562 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.006660 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | -0.006283 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011243 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014493 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006989 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011466 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.012019 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.013288 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.008709 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.009402 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008647 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006669 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.006191 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.010274 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.013958 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007271 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.011006 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009439 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013296 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011285 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.010926 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.011973 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007123 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007157 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.006342 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.007115 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010062 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.013489 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007464 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010442 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.008535 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013176 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009286 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.011023 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007564 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.006660 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | -0.006306 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011386 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014649 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007081 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011566 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.012158 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.013442 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.008800 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.009503 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008746 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009825 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006742 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.006263 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008560 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011651 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015335 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016311 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010771 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010782 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007177 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009363 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011349 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008249 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008137 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.013016 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.016422 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.007556 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.013071 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.010274 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015157 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013123 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012886 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013719 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008131 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008702 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007350 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008537 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.016507 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.007758 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.017557 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011047 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013830 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007955 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009374 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009357 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007275 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006730 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006387 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.013184 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.010437 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011100 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.006859 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015297 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013315 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013912 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008116 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.008659 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.013030 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013887 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009466 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009471 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008219 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008810 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007342 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006818 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007435 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008637 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006457 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008663 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011789 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015516 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016502 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010897 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010907 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007260 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009468 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011473 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008340 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.006166 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= 0.387773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269558 7.335048 2 0.350761 9.544692 3 0.387780 10.552029 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.694980223123665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0108 % Double Excitation Contribution (+/-): 0.9864 % / 2.0028 % ||T1||/||T2|| : 5.6968 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 | 57 | | 0.733119 | | 1 1 | 3 2 | 59 | | 0.535131 | | 1 1 | 6 2 | 62 | | -0.215197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006926 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007808 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009770 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007023 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010972 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007972 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008036 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010450 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024889 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007688 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028210 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020110 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014912 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007863 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010579 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007841 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016830 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019807 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014061 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011004 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007584 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008429 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007568 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011423 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013109 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021063 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024430 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019703 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022128 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025132 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029283 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021640 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025325 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015674 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018475 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013305 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015871 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008829 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010841 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007138 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007652 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009333 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014440 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017704 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013284 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015360 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017982 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021702 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014660 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017600 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012058 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014313 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009581 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011561 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007896 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007209 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007213 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009366 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011423 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013109 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021063 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024430 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019703 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022128 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025132 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029283 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021640 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025325 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015674 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018475 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013305 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015871 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008829 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010841 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007138 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007652 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009333 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014440 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017704 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013284 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015360 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017982 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021702 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014660 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017600 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012058 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014313 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009581 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011561 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007896 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007209 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007213 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.006916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1237 % Double Excitation Contribution (+/-): 0.9800 % / 1.8963 % ||T1||/||T2|| : 5.8109 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 | 58 | | 0.789543 | | 1 1 | 4 2 | 60 | | -0.411096 | | 1 1 | 7 2 | 63 | | -0.241457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007124 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008241 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010325 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011644 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008983 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011663 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008128 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011081 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007402 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026736 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007682 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.031081 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023074 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015404 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009318 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011971 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007743 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012760 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015249 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011307 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.008003 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006862 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007731 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007231 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007229 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012499 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013298 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022287 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024090 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021936 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024427 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024822 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027958 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024967 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028680 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013596 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016319 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014154 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016770 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009427 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011508 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007251 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009533 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006827 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011056 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012130 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009455 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012055 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012807 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014409 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011656 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014275 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007442 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008777 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007136 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008601 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006931 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008411 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007229 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012499 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013297 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022287 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024090 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021936 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024427 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024823 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027958 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024967 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028680 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013596 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016319 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014154 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016770 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009427 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011508 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007251 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009533 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006827 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011056 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012130 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009455 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012054 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012807 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014409 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011656 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014275 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007442 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008777 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007136 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008601 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006931 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.006784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.9076 % / 1.4689 % ||T1||/||T2|| : 6.4094 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 | 57 | | -0.331549 | | 1 1 | 3 2 | 59 | | 0.308853 | | 2 2 | 1 1 | 113 | | -0.436906 | | 2 2 | 2 1 | 114 | | 0.340453 | | 3 3 | 1 1 | 144 | | -0.441907 | | 3 3 | 2 1 | 145 | | 0.344050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.008085 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013666 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.013547 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009610 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.006647 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010484 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.012002 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.008686 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010221 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.013921 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007310 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.010997 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009452 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013281 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011299 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.010927 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.011975 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007117 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007160 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.006341 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.007115 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010007 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.013450 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007472 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010430 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.008549 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013162 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009284 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.011021 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007562 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.006660 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | -0.006283 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011243 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014493 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006989 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011466 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.012019 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.013288 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.008709 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.009402 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008647 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006669 | | 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.006191 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.010274 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.013958 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007271 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.011006 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009439 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013296 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011285 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.010926 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.011973 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007123 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007157 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.006342 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.007115 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010062 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.013489 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007464 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010442 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.008535 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013176 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009285 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.011022 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007564 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.006660 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | -0.006306 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011386 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014649 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007081 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011566 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.012158 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.013442 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.008800 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.009503 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008746 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009825 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006742 | | 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.006263 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008560 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011651 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015335 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016311 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010771 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010782 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007177 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009363 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011349 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008249 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008137 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.013016 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.016422 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.007556 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.013071 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.010274 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015157 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013123 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012886 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013719 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008131 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008702 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007350 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008537 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.016507 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.007758 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.017557 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011047 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013830 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007955 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009374 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009357 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007275 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006730 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006387 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.013184 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.010437 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011100 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.006859 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015297 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013315 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013912 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008116 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.008659 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.013030 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013887 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009466 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009471 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008219 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008810 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007342 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006818 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007435 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008637 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006457 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008663 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011789 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015516 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016502 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010897 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010907 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007260 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009468 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011473 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008340 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.006166 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= 0.350761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269560 7.335094 2 0.350751 9.544427 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.732008901321336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0504 % Double Excitation Contribution (+/-): 0.9709 % / 1.9787 % ||T1||/||T2|| : 5.7361 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 | 57 | | 0.733249 | | 1 1 | 3 2 | 59 | | 0.535187 | | 1 1 | 6 2 | 62 | | -0.215170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006899 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007793 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009740 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007002 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010955 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007959 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008039 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007264 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010334 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024619 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007635 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028042 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020051 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014883 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007857 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010591 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007754 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016654 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019691 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014020 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010981 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007590 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008345 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007523 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011238 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012925 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020771 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024136 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019466 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.021895 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024881 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029027 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021500 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025182 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015584 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018381 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013277 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015840 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008821 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010832 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007140 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007535 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009211 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014250 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017506 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013132 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015207 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017814 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021528 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014567 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017505 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011992 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014244 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009559 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011538 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007888 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007135 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007148 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009299 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006874 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011238 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012925 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020771 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024136 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019466 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.021895 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024881 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029027 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021500 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025182 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015584 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018381 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013277 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015840 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008821 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010832 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007140 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007535 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009211 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014250 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017506 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013132 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015207 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017814 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021528 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014567 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017505 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011992 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014244 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009559 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011538 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007888 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007135 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007148 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009299 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.006870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1601 % Double Excitation Contribution (+/-): 0.9654 % / 1.8745 % ||T1||/||T2|| : 5.8491 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 | 58 | | 0.789668 | | 1 1 | 4 2 | 60 | | -0.411095 | | 1 1 | 7 2 | 63 | | -0.241423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007098 | | 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008226 | | 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010294 | | 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011626 | | 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008986 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011481 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008038 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.010919 | | 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007345 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026470 | | 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007641 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.030908 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023010 | | 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015375 | | 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009311 | | 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011984 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007662 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012636 | | 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015169 | | 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011277 | | 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007987 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006830 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007696 | | 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007212 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007170 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012312 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013120 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021997 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023808 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021693 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024189 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024583 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027718 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024816 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028527 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013521 | | 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016240 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014126 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016740 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009420 | | 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011499 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007255 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009534 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006773 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010928 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012005 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009354 | | 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011946 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012698 | | 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014299 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011590 | | 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014205 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007404 | | 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008737 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007120 | | 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008583 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006900 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008378 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007170 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012313 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013120 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021997 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023808 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021693 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024189 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024583 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027718 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024816 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028527 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013521 | | 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016240 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014126 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016740 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009420 | | 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011499 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007255 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009534 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006773 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010928 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012005 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009354 | | 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011946 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012698 | | 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014299 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011590 | | 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014205 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007404 | | 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008737 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007120 | | 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008583 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006901 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.006741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269589 7.335881 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.813171472561436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1320 % Double Excitation Contribution (+/-): 0.9382 % / 1.9298 % ||T1||/||T2|| : 5.8196 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 | 57 | | 0.733441 | | 1 1 | 3 2 | 59 | | 0.535417 | | 1 1 | 6 2 | 62 | | -0.215263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006844 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007761 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009678 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006961 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010918 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007935 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008042 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007042 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010102 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024068 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007532 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027691 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019928 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014820 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007838 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006824 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010612 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007581 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016295 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019459 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013941 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010937 | | 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007606 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008172 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007439 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010854 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012553 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020159 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023540 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018974 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.021421 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024346 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028504 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021199 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.024888 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015381 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018180 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013203 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015770 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008795 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010807 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007134 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009248 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007279 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008960 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013842 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017104 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.012806 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014894 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017453 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021175 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014373 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017315 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011849 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014103 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009511 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011492 | | 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007872 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006856 | | 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006983 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007006 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009166 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006818 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010854 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012553 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020159 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023540 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018974 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.021421 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024346 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028504 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021199 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.024888 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015381 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018180 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013203 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015770 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008795 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010807 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007134 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009248 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007279 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008960 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013842 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017104 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.012806 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014894 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017453 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021175 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014373 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017315 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011849 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014103 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009511 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011492 | | 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007872 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006856 | | 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006983 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007006 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009166 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.006774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.408626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261739264 8.8756440308 2 0.3453169852 9.3965531592 3 0.4081891451 11.1073916579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.756586238175544 @@ 2 2 -106.737443179360127 @@ 2 3 -106.674571019476289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6091 % Double Excitation Contribution : 7.3909 % ||T1||/||T2|| : 3.5398 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 | 63 | | 0.728441 | | 1 2 | 3 1 | 65 | | 0.516512 | | 1 2 | 6 1 | 68 | | -0.205333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.063184 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192467 Printed all double excitations greater than 0.054372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution : 7.6216 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.758515 | | 2 1 | 2 2 | 33 | | -0.509330 | | 2 1 | 3 2 | 34 | | -0.202994 | | 2 1 | 4 2 | 35 | | 0.192923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057790 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056838 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.056320 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9608 % Double Excitation Contribution : 7.0392 % ||T1||/||T2|| : 3.6340 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 | 64 | | 0.795965 | | 1 2 | 4 1 | 66 | | -0.399852 | | 1 2 | 7 1 | 69 | | -0.199573 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.053203 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.061563 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.063490 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.053666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053063 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= 0.408189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326173 8.875621 2 0.345316 9.396526 3 0.408188 11.107363 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.674572057275213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6091 % Double Excitation Contribution : 7.3909 % ||T1||/||T2|| : 3.5398 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 | 63 | | 0.728441 | | 1 2 | 3 1 | 65 | | 0.516512 | | 1 2 | 6 1 | 68 | | -0.205333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.063184 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192467 Printed all double excitations greater than 0.054372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution : 7.6216 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.758515 | | 2 1 | 2 2 | 33 | | -0.509330 | | 2 1 | 3 2 | 34 | | -0.202994 | | 2 1 | 4 2 | 35 | | 0.192922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057790 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056838 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.056320 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9608 % Double Excitation Contribution : 7.0392 % ||T1||/||T2|| : 3.6340 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 | 64 | | 0.795965 | | 1 2 | 4 1 | 66 | | -0.399852 | | 1 2 | 7 1 | 69 | | -0.199573 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.053203 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.061563 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.063490 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.053666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053063 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= 0.345316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326165 8.875405 2 0.345347 9.397366 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.737413319138554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7303 % Double Excitation Contribution : 7.2697 % ||T1||/||T2|| : 3.5715 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 | 63 | | 0.728982 | | 1 2 | 3 1 | 65 | | 0.516805 | | 1 2 | 6 1 | 68 | | -0.205418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062591 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5216 % Double Excitation Contribution : 7.4784 % ||T1||/||T2|| : 3.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.759234 | | 2 1 | 2 2 | 33 | | -0.509596 | | 2 1 | 3 2 | 34 | | -0.203081 | | 2 1 | 4 2 | 35 | | 0.192966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056982 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056017 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.055358 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054693 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326164 8.875373 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.756596192788891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7650 % Double Excitation Contribution : 7.2350 % ||T1||/||T2|| : 3.5808 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 | 63 | | 0.729118 | | 1 2 | 3 1 | 65 | | 0.516896 | | 1 2 | 6 1 | 68 | | -0.205452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062420 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.406113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231330325 8.7928970978 2 0.3435711626 9.3490469098 3 0.4059988587 11.0477909319 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.759627132102466 @@ 2 2 -106.739189001955040 @@ 2 3 -106.676761305922199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5083 % Double Excitation Contribution (+/-): 0.6881 % / 1.8035 % ||T1||/||T2|| : 6.2557 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 | 63 | | 0.732830 | | 1 2 | 3 1 | 65 | | 0.528761 | | 1 2 | 6 1 | 68 | | -0.211574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022173 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015960 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010933 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008043 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012604 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023808 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022930 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.030002 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027473 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020167 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006829 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018392 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012144 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009958 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006427 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007217 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013167 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008705 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007275 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006962 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008517 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013253 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016171 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012109 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.014105 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016694 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019997 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013447 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015997 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011273 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013292 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008843 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010725 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007048 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006680 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006629 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008773 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006563 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007626 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013658 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009147 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008962 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010006 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006583 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008154 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010551 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012101 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019558 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022535 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018273 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020586 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023525 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.027181 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.020186 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023353 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014712 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017209 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012413 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014860 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008134 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009765 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006329 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006703 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.015218 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015263 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010854 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008072 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008542 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019106 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012382 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007014 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019738 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013425 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008625 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007626 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008607 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.022394 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008606 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016515 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015706 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021415 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018894 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015100 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006733 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006845 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009738 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007189 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007232 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006761 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2070 % Double Excitation Contribution (+/-): 0.8687 % / 1.9243 % ||T1||/||T2|| : 5.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764598 | | 2 1 | 2 2 | 33 | | -0.530797 | | 2 1 | 3 2 | 34 | | -0.216724 | | 2 1 | 4 2 | 35 | | 0.211349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012544 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014510 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023875 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018858 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023281 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.023332 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028528 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023661 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027215 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014542 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017301 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013951 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016311 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009331 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011196 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007306 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009384 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012441 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013324 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022407 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024357 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021462 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023435 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025588 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028617 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023726 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027096 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014754 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017279 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013785 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016238 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009166 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011131 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007174 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006844 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015156 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008698 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014296 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.013067 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019568 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014641 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017215 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010539 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012793 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009570 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011027 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006770 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007240 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009653 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009861 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.009234 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008878 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.028319 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007252 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.030104 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021555 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015150 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008671 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006857 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007679 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007582 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007947 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008665 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014796 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016263 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013333 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014836 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017669 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019776 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014829 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017238 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.011060 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012702 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009275 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010941 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007511 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007201 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011167 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.006685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4875 % Double Excitation Contribution (+/-): 0.7227 % / 1.7898 % ||T1||/||T2|| : 6.2291 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 | 64 | | 0.791130 | | 1 2 | 4 1 | 66 | | -0.422327 | | 1 2 | 7 1 | 69 | | -0.219047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.007196 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.007114 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.009072 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.007703 | | 2 1 1 1 | 31 27 1 2 | 31 83 | (+) 11019 | -0.010120 | | 2 1 1 1 | 31 27 1 2 | 31 83 | (-) 11019 | 0.008818 | | 2 1 1 1 | 1 27 2 2 | 32 83 | (-) 11020 | -0.008629 | | 2 1 1 1 | 2 27 2 2 | 33 83 | (-) 11021 | 0.008280 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | 0.008000 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.025393 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | 0.025171 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.019058 | | 2 1 1 1 | 20 27 2 2 | 51 83 | (-) 11039 | 0.011000 | | 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | 0.009337 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.006358 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.006672 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.013148 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.011917 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.016293 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015380 | | 2 1 1 1 | 9 30 2 2 | 40 86 | (-) 11430 | 0.010487 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.010271 | | 2 1 1 1 | 14 30 2 2 | 45 86 | (-) 11435 | -0.006836 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.007793 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007283 | | 2 1 1 1 | 23 42 2 2 | 54 98 | (+) 13052 | 0.008072 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.016643 | | 2 1 1 1 | 27 45 2 2 | 58 101 | (+) 13458 | 0.008091 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.006373 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.006721 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007698 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008267 | | 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.009431 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013606 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.025305 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.025187 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.030599 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.030912 | | 1 1 2 1 | 32 27 1 2 | 94 83 | (-) 11082 | -0.019000 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.009375 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.019601 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | 0.012951 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.010307 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009522 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.011468 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012610 | | 1 1 2 1 | 10 28 1 2 | 72 84 | (+) 11194 | 0.009080 | | 1 1 2 1 | 55 29 1 2 | 117 85 | (-) 11373 | -0.012500 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.006433 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.010631 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.011644 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.009003 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.011647 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.012375 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.013834 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011198 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013578 | | 1 1 2 1 | 9 30 1 2 | 71 86 | (+) 11461 | -0.007159 | | 1 1 2 1 | 9 30 1 2 | 71 86 | (-) 11461 | 0.008395 | | 1 1 2 1 | 11 30 1 2 | 73 86 | (+) 11463 | 0.006820 | | 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | -0.008255 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.007217 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.021309 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.009989 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006610 | | 1 1 2 1 | 20 34 1 2 | 82 90 | (+) 12008 | 0.007302 | | 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | 0.022386 | | 1 1 2 1 | 10 41 1 2 | 72 97 | (+) 12936 | -0.010927 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.006727 | | 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | 0.010588 | | 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.007318 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.020670 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.022501 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.020443 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.023080 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | -0.023156 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | 0.025999 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.023444 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.026685 | | 4 1 3 1 | 7 27 1 2 | 125 83 | (+) 11113 | 0.012595 | | 4 1 3 1 | 7 27 1 2 | 125 83 | (-) 11113 | -0.015014 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.006765 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.007767 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.013167 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.015662 | | 4 1 3 1 | 12 27 1 2 | 130 83 | (+) 11118 | -0.008654 | | 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | 0.010311 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.006750 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008124 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.007276 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.006994 | | 4 1 3 1 | 5 29 1 2 | 123 85 | (-) 11379 | -0.012622 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.009461 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006821 | | 4 1 3 1 | 4 51 1 2 | 122 107 | (+) 14326 | 0.009747 | | 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | -0.007749 | | 1 2 2 2 | 18 7 1 1 | 80 119 | (+) 15892 | 0.007988 | | 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.007749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006340 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= 0.405999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323132 8.792870 2 0.343570 9.349016 3 0.405998 11.047764 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.676762278825734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5083 % Double Excitation Contribution (+/-): 0.6881 % / 1.8035 % ||T1||/||T2|| : 6.2557 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 | 63 | | 0.732830 | | 1 2 | 3 1 | 65 | | 0.528762 | | 1 2 | 6 1 | 68 | | -0.211574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022173 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015960 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010933 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008043 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012604 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023808 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022930 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.030002 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027473 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020167 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006829 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018392 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012144 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009958 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006427 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007217 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013167 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008705 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007275 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006962 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008517 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013253 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016171 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012109 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.014105 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016694 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019997 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013447 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015997 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011273 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013292 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008843 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010725 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007048 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006680 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006629 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008773 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006563 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007626 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013658 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009147 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008962 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010006 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006583 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008154 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010551 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012101 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019558 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022535 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018273 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020586 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023525 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.027182 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.020186 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023353 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014712 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017209 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012413 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014860 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008134 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009765 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006329 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006703 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.015218 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015263 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010854 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008072 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008542 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019106 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012382 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007014 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019738 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013425 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008625 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007626 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008607 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.022394 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008606 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016515 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015706 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021415 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018894 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015100 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006733 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006845 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009738 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007189 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007232 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006761 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2070 % Double Excitation Contribution (+/-): 0.8687 % / 1.9243 % ||T1||/||T2|| : 5.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764598 | | 2 1 | 2 2 | 33 | | -0.530797 | | 2 1 | 3 2 | 34 | | -0.216724 | | 2 1 | 4 2 | 35 | | 0.211349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012544 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014510 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023875 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018858 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023281 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.023332 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028528 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023661 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027215 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014542 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017301 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013951 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016311 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009331 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011196 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007306 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009384 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012441 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013324 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022407 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024357 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021462 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023435 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025588 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028617 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023726 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027096 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014754 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017279 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013785 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016238 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009166 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011131 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007174 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006844 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015156 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008698 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014296 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.013067 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019568 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014641 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017215 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010539 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012793 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009570 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011027 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006770 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007240 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009653 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009861 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.009234 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008878 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.028319 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007252 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.030104 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021555 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015150 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008671 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006857 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007679 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007582 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007947 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008665 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014796 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016263 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013333 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014836 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017669 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019776 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014829 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017238 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.011060 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012702 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009275 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010941 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007511 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007201 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011167 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.006685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4875 % Double Excitation Contribution (+/-): 0.7227 % / 1.7898 % ||T1||/||T2|| : 6.2291 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 | 64 | | 0.791130 | | 1 2 | 4 1 | 66 | | -0.422327 | | 1 2 | 7 1 | 69 | | -0.219047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.007196 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.007114 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.009072 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.007702 | | 2 1 1 1 | 31 27 1 2 | 31 83 | (+) 11019 | -0.010120 | | 2 1 1 1 | 31 27 1 2 | 31 83 | (-) 11019 | 0.008818 | | 2 1 1 1 | 1 27 2 2 | 32 83 | (-) 11020 | -0.008629 | | 2 1 1 1 | 2 27 2 2 | 33 83 | (-) 11021 | 0.008280 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | 0.008000 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.025393 | | 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | 0.025171 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.019058 | | 2 1 1 1 | 20 27 2 2 | 51 83 | (-) 11039 | 0.011000 | | 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | 0.009337 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.006358 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.006672 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.013148 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.011917 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.016293 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015380 | | 2 1 1 1 | 9 30 2 2 | 40 86 | (-) 11430 | 0.010487 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.010271 | | 2 1 1 1 | 14 30 2 2 | 45 86 | (-) 11435 | -0.006836 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.007793 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007283 | | 2 1 1 1 | 23 42 2 2 | 54 98 | (+) 13052 | 0.008072 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.016643 | | 2 1 1 1 | 27 45 2 2 | 58 101 | (+) 13458 | 0.008091 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.006373 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.006721 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007698 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008267 | | 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.009431 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013606 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.025305 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.025187 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.030599 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.030912 | | 1 1 2 1 | 32 27 1 2 | 94 83 | (-) 11082 | -0.019000 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.009375 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.019601 | | 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | 0.012951 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.010307 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009522 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.011468 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012610 | | 1 1 2 1 | 10 28 1 2 | 72 84 | (+) 11194 | 0.009080 | | 1 1 2 1 | 55 29 1 2 | 117 85 | (-) 11373 | -0.012500 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.006433 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.010631 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.011644 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.009003 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.011647 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.012375 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.013834 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011198 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013578 | | 1 1 2 1 | 9 30 1 2 | 71 86 | (+) 11461 | -0.007159 | | 1 1 2 1 | 9 30 1 2 | 71 86 | (-) 11461 | 0.008395 | | 1 1 2 1 | 11 30 1 2 | 73 86 | (+) 11463 | 0.006820 | | 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | -0.008255 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.007217 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.021309 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.009989 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006610 | | 1 1 2 1 | 20 34 1 2 | 82 90 | (+) 12008 | 0.007302 | | 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | 0.022386 | | 1 1 2 1 | 10 41 1 2 | 72 97 | (+) 12936 | -0.010927 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.006727 | | 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | 0.010588 | | 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.007318 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.020670 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.022501 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.020443 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.023080 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | -0.023156 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | 0.025999 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.023444 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.026685 | | 4 1 3 1 | 7 27 1 2 | 125 83 | (+) 11113 | 0.012595 | | 4 1 3 1 | 7 27 1 2 | 125 83 | (-) 11113 | -0.015014 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.006765 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.007767 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.013167 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.015662 | | 4 1 3 1 | 12 27 1 2 | 130 83 | (+) 11118 | -0.008654 | | 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | 0.010311 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.006750 | | 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008124 | | 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.007276 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.006994 | | 4 1 3 1 | 5 29 1 2 | 123 85 | (-) 11379 | -0.012622 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.009461 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006821 | | 4 1 3 1 | 4 51 1 2 | 122 107 | (+) 14326 | 0.009747 | | 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | -0.007749 | | 1 2 2 2 | 18 7 1 1 | 80 119 | (+) 15892 | 0.007988 | | 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.007749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006340 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= 0.343570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323087 8.791655 2 0.343575 9.349151 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.739185190984429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5545 % Double Excitation Contribution (+/-): 0.6726 % / 1.7729 % ||T1||/||T2|| : 6.3159 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 | 63 | | 0.733059 | | 1 2 | 3 1 | 65 | | 0.528861 | | 1 2 | 6 1 | 68 | | -0.211611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021946 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015882 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010900 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008060 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012394 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023469 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022647 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.029703 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027295 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020055 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006809 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018351 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012131 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009957 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006401 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007202 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013138 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008695 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007273 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006800 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008356 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.012993 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015914 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.011899 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013899 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016464 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019773 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013321 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015873 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011185 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013205 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008814 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010695 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007039 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007211 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006583 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006544 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008689 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006528 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007607 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013576 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009093 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008925 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.009986 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006589 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008170 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010299 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011860 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019160 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022152 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.017947 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020273 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023182 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026850 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019990 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023163 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014586 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017087 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012371 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014817 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008121 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009753 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006271 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006665 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014940 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015116 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010804 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008048 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008465 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018696 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012121 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006976 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019502 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013270 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008362 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007421 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008376 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021968 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008468 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016290 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015519 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021211 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018776 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015020 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006694 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006812 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009705 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007164 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007225 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006778 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2649 % Double Excitation Contribution (+/-): 0.8483 % / 1.8868 % ||T1||/||T2|| : 5.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764953 | | 2 1 | 2 2 | 33 | | -0.530852 | | 2 1 | 3 2 | 34 | | -0.216831 | | 2 1 | 4 2 | 35 | | 0.211310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007268 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010137 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008056 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011307 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008532 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012234 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014192 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023396 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018502 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.022894 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.022952 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028116 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023413 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.026970 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014400 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017152 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013900 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016260 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009317 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011179 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007308 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009382 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012120 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013023 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.021903 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023877 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021051 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023043 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025160 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028201 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023475 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.026850 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014606 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017130 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013734 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016187 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009151 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011115 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007176 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017844 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019405 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013796 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010456 | | 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007419 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006661 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014884 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008546 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014079 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012886 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019331 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014500 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017077 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010450 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012696 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009536 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010992 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006805 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007706 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006724 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007182 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009384 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009630 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.008996 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008752 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027829 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007195 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.029821 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021460 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015104 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008660 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006827 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007662 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007568 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007761 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008493 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014501 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.015987 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013097 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014612 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017413 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019530 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014685 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017096 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010961 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012605 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009240 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010906 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007498 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007166 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011192 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197246 Printed all double excitations greater than 0.006615 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323076 8.791351 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.759683962762395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5688 % Double Excitation Contribution (+/-): 0.6679 % / 1.7633 % ||T1||/||T2|| : 6.3350 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 | 63 | | 0.733088 | | 1 2 | 3 1 | 65 | | 0.528895 | | 1 2 | 6 1 | 68 | | -0.211632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021872 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015855 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010887 | | 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008065 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012328 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023363 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022557 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.029607 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027236 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020018 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006801 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018337 | | 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012127 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009957 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006391 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007196 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013128 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008691 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007272 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006753 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008307 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.012915 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015835 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.011837 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013837 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016393 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019703 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013281 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015834 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011156 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013177 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008804 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010685 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007036 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007162 | | 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006555 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006518 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008664 | | 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006516 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007598 | | 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013549 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009076 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008911 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.009977 | | 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006590 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008176 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010223 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011784 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019038 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022031 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.017846 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020173 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023075 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026744 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019928 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023101 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014548 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017048 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012358 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014804 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008117 | | 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009749 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006254 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006653 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014856 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015068 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010786 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008038 | | 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008441 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018570 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012044 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006962 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019427 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013221 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008284 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007359 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008306 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021835 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008425 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016220 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015461 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021147 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018738 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014994 | | 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006682 | | 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006802 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009692 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007154 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007224 | | 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006783 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.006237 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.408626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261739264 8.8756440308 2 0.3453169852 9.3965531592 3 0.4081891451 11.1073916579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.756586238175487 @@ 3 2 -106.737443179360127 @@ 3 3 -106.674571019476232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6091 % Double Excitation Contribution : 7.3909 % ||T1||/||T2|| : 3.5398 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 | 79 | | 0.728441 | | 1 3 | 3 1 | 81 | | 0.516512 | | 1 3 | 6 1 | 84 | | -0.205333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.063184 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192467 Printed all double excitations greater than 0.054372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution : 7.6216 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.758515 | | 3 1 | 2 2 | 33 | | -0.509330 | | 3 1 | 3 2 | 34 | | -0.202994 | | 3 1 | 4 2 | 35 | | 0.192923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056838 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057790 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.056320 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9608 % Double Excitation Contribution : 7.0392 % ||T1||/||T2|| : 3.6340 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 | 80 | | 0.795965 | | 1 3 | 4 1 | 82 | | -0.399852 | | 1 3 | 7 1 | 85 | | -0.199573 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.053666 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.053203 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.061563 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.063490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053063 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= 0.408189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326173 8.875621 2 0.345316 9.396526 3 0.408188 11.107363 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.674572057275157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6091 % Double Excitation Contribution : 7.3909 % ||T1||/||T2|| : 3.5398 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 | 79 | | 0.728441 | | 1 3 | 3 1 | 81 | | 0.516512 | | 1 3 | 6 1 | 84 | | -0.205333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.063184 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192467 Printed all double excitations greater than 0.054372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3784 % Double Excitation Contribution : 7.6216 % ||T1||/||T2|| : 3.4815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.758515 | | 3 1 | 2 2 | 33 | | -0.509330 | | 3 1 | 3 2 | 34 | | -0.202994 | | 3 1 | 4 2 | 35 | | 0.192922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056838 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057790 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.056320 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192227 Printed all double excitations greater than 0.055215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9608 % Double Excitation Contribution : 7.0392 % ||T1||/||T2|| : 3.6340 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 | 80 | | 0.795965 | | 1 3 | 4 1 | 82 | | -0.399852 | | 1 3 | 7 1 | 85 | | -0.199573 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.053666 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.053203 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.061563 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.063490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053063 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= 0.345316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326165 8.875405 2 0.345347 9.397366 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.737413319138554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7303 % Double Excitation Contribution : 7.2697 % ||T1||/||T2|| : 3.5715 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 | 79 | | 0.728982 | | 1 3 | 3 1 | 81 | | 0.516805 | | 1 3 | 6 1 | 84 | | -0.205418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062591 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5216 % Double Excitation Contribution : 7.4784 % ||T1||/||T2|| : 3.5174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.759234 | | 3 1 | 2 2 | 33 | | -0.509596 | | 3 1 | 3 2 | 34 | | -0.203081 | | 3 1 | 4 2 | 35 | | 0.192966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056017 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056982 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.055358 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054693 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326164 8.875373 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.756596192788834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7650 % Double Excitation Contribution : 7.2350 % ||T1||/||T2|| : 3.5808 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 | 79 | | 0.729118 | | 1 3 | 3 1 | 81 | | 0.516896 | | 1 3 | 6 1 | 84 | | -0.205452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062420 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.406113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231330322 8.7928970898 2 0.3435711629 9.3490469165 3 0.4059988591 11.0477909432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.759627132396716 @@ 3 2 -106.739189001706677 @@ 3 3 -106.676761305504911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5083 % Double Excitation Contribution (+/-): 0.6881 % / 1.8035 % ||T1||/||T2|| : 6.2557 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 | 79 | | 0.732830 | | 1 3 | 3 1 | 81 | | 0.528762 | | 1 3 | 6 1 | 84 | | -0.211574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008962 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010006 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006583 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012101 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022535 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020586 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.027181 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023353 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017209 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014860 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009765 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012604 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023808 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022930 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.030002 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027473 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020167 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006829 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018392 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012144 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009958 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.015218 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015263 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010854 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008072 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015100 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013167 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008705 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007275 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007014 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008154 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019106 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012382 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007232 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008625 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007626 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008607 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.022394 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022173 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015960 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010933 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008043 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006329 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006703 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006427 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007217 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008517 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016171 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.014105 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019997 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015997 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013292 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010725 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007048 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008606 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016515 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015706 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021415 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018894 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006680 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008773 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006563 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008542 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006733 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006845 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019738 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013425 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007626 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013658 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009147 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006761 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009738 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007189 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007232 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018273 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.020186 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013447 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012413 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008843 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010551 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006962 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012109 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014712 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011273 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008134 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019558 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013253 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023525 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016694 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2070 % Double Excitation Contribution (+/-): 0.8687 % / 1.9243 % ||T1||/||T2|| : 5.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764598 | | 3 1 | 2 2 | 33 | | -0.530797 | | 3 1 | 3 2 | 34 | | -0.216724 | | 3 1 | 4 2 | 35 | | 0.211349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013324 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024357 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023435 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028617 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027096 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017279 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016238 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011131 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012544 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014510 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023875 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018858 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023281 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023332 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028528 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023661 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027215 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014542 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017301 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013951 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016311 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009331 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011196 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007306 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009384 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008665 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016263 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014836 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019776 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017238 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012702 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010941 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007240 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006770 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007511 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009653 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009861 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.009234 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008878 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.028319 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007252 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.030104 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021555 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015150 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008671 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011167 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006857 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007679 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006844 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015156 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008698 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014296 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.013067 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019568 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014641 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017215 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010539 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012793 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009570 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011027 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007582 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007104 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007201 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023726 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014755 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013785 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009166 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007174 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007947 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014796 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013333 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017669 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014829 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.011060 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009275 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012441 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022407 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021462 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.006685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4875 % Double Excitation Contribution (+/-): 0.7227 % / 1.7898 % ||T1||/||T2|| : 6.2291 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 | 80 | | 0.791130 | | 1 3 | 4 1 | 82 | | -0.422327 | | 1 3 | 7 1 | 85 | | -0.219047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.006721 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008267 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.007196 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.007114 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.009072 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.007703 | | 3 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.010120 | | 3 1 1 1 | 1 48 1 2 | 1 104 | (-) 13803 | 0.008818 | | 3 1 1 1 | 2 48 1 2 | 2 104 | (-) 13804 | -0.008629 | | 3 1 1 1 | 3 48 1 2 | 3 104 | (-) 13805 | 0.008280 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | 0.008000 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.025393 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | 0.025171 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.019058 | | 3 1 1 1 | 21 48 1 2 | 21 104 | (-) 13823 | 0.011000 | | 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | 0.009337 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012610 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.022501 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.023080 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | 0.025999 | | 3 1 1 1 | 11 49 2 2 | 42 105 | (+) 13978 | 0.009080 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.006433 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.011644 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.011647 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.013834 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013578 | | 3 1 1 1 | 10 51 1 2 | 10 107 | (-) 14214 | 0.008395 | | 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | -0.008255 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.006672 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.013148 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.011917 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.016293 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015380 | | 3 1 1 1 | 10 51 2 2 | 41 107 | (-) 14245 | 0.010487 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.010271 | | 3 1 1 1 | 15 51 2 2 | 46 107 | (-) 14250 | -0.006836 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.007793 | | 3 1 1 1 | 21 55 2 2 | 52 111 | (+) 14792 | 0.007302 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.026685 | | 4 1 2 1 | 2 48 1 2 | 64 104 | (-) 13866 | -0.015014 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.007767 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.015662 | | 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | 0.010311 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008124 | | 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.007276 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.007217 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.021309 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.009989 | | 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.007749 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.006727 | | 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.009431 | | 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | 0.010588 | | 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.007318 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013606 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.025305 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.025187 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.030599 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.030912 | | 1 1 3 1 | 17 48 1 2 | 95 104 | (-) 13897 | -0.019000 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.009375 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.019601 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | 0.012951 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.010307 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009522 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.006358 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.006994 | | 1 1 3 1 | 9 50 1 2 | 87 106 | (-) 14157 | -0.012500 | | 1 1 3 1 | 15 50 1 2 | 93 106 | (-) 14163 | -0.012622 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.009461 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006821 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006610 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007283 | | 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | 0.022386 | | 3 2 1 2 | 11 6 2 1 | 42 118 | (+) 15720 | -0.010927 | | 3 2 1 2 | 24 7 1 1 | 24 119 | (+) 15836 | 0.008072 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.016643 | | 3 2 1 2 | 28 10 1 1 | 28 122 | (+) 16242 | 0.008091 | | 3 2 1 2 | 19 28 2 1 | 50 140 | (+) 18676 | 0.007988 | | 1 2 3 2 | 14 16 1 1 | 92 128 | (+) 17110 | 0.009747 | | 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | 0.007749 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.020443 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.023444 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011198 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.013167 | | 4 1 1 2 | 16 42 2 1 | 32 104 | (+) 33030 | -0.006820 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.011468 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.009003 | | 3 1 2 2 | 12 39 1 1 | 44 101 | (+) 32760 | -0.012595 | | 3 1 2 2 | 14 39 1 1 | 46 101 | (+) 32762 | 0.007159 | | 3 1 2 2 | 24 46 1 1 | 56 108 | (+) 33430 | 0.008654 | | 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.006750 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.006373 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.020670 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.010631 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007698 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | 0.023156 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.012375 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.006765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006340 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= 0.405999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323132 8.792870 2 0.343570 9.349016 3 0.405998 11.047764 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.676762278010017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5083 % Double Excitation Contribution (+/-): 0.6881 % / 1.8035 % ||T1||/||T2|| : 6.2557 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 | 79 | | 0.732830 | | 1 3 | 3 1 | 81 | | 0.528762 | | 1 3 | 6 1 | 84 | | -0.211574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008962 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010006 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006583 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012101 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022535 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020586 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.027182 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023353 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017209 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014860 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009765 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012604 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023808 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022930 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.030002 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027473 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020167 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006829 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018392 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012144 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009958 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.015218 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015263 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010854 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008072 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015100 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013167 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008705 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007275 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007014 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008154 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019106 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012382 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007232 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008625 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007626 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008607 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.022394 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022173 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015960 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010933 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008043 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006329 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006703 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006427 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007217 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008517 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016171 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.014105 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019997 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015997 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013292 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010725 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007048 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008606 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016515 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015706 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021415 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018894 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006680 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008773 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006563 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008542 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006733 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006845 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019738 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013425 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007626 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013658 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009147 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006761 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009738 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007189 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007232 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018273 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.020186 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013447 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012413 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008843 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010551 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006962 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012109 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014712 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011273 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008134 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019558 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013253 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023525 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016694 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197493 Printed all double excitations greater than 0.006314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2070 % Double Excitation Contribution (+/-): 0.8687 % / 1.9243 % ||T1||/||T2|| : 5.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764598 | | 3 1 | 2 2 | 33 | | -0.530797 | | 3 1 | 3 2 | 34 | | -0.216724 | | 3 1 | 4 2 | 35 | | 0.211349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013324 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024357 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023435 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028617 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027096 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017279 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016238 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011131 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012544 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014510 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023875 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018858 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023281 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023332 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028528 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023661 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027215 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014542 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017301 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013951 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016311 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009331 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011196 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007306 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009384 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008665 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016263 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014836 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019776 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017238 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012702 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010941 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007240 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006770 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007511 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009653 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009861 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.009234 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008878 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.028319 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007252 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.030104 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021555 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015150 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008671 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011167 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006857 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007679 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006844 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015156 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008698 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014296 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.013067 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019568 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014641 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017215 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010539 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012793 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009570 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011027 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007582 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007104 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007201 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023726 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014754 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013785 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009166 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007174 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007947 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014796 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013333 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017669 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014829 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.011060 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009275 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012441 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022407 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021462 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.006685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4875 % Double Excitation Contribution (+/-): 0.7227 % / 1.7898 % ||T1||/||T2|| : 6.2291 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 | 80 | | 0.791130 | | 1 3 | 4 1 | 82 | | -0.422327 | | 1 3 | 7 1 | 85 | | -0.219047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.006721 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008267 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.007196 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.007114 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.009072 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.007702 | | 3 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.010120 | | 3 1 1 1 | 1 48 1 2 | 1 104 | (-) 13803 | 0.008818 | | 3 1 1 1 | 2 48 1 2 | 2 104 | (-) 13804 | -0.008629 | | 3 1 1 1 | 3 48 1 2 | 3 104 | (-) 13805 | 0.008280 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | 0.008000 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.025393 | | 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | 0.025171 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.019058 | | 3 1 1 1 | 21 48 1 2 | 21 104 | (-) 13823 | 0.011000 | | 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | 0.009337 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012610 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.022501 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.023080 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | 0.025999 | | 3 1 1 1 | 11 49 2 2 | 42 105 | (+) 13978 | 0.009080 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.006433 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.011644 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.011647 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.013834 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013578 | | 3 1 1 1 | 10 51 1 2 | 10 107 | (-) 14214 | 0.008395 | | 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | -0.008255 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.006672 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.013148 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.011917 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.016293 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015380 | | 3 1 1 1 | 10 51 2 2 | 41 107 | (-) 14245 | 0.010487 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.010271 | | 3 1 1 1 | 15 51 2 2 | 46 107 | (-) 14250 | -0.006836 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.007793 | | 3 1 1 1 | 21 55 2 2 | 52 111 | (+) 14792 | 0.007302 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.026685 | | 4 1 2 1 | 2 48 1 2 | 64 104 | (-) 13866 | -0.015014 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.007767 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.015662 | | 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | 0.010311 | | 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008124 | | 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.007276 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.007217 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.021309 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.009989 | | 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.007749 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.006727 | | 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.009431 | | 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | 0.010588 | | 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.007318 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013606 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.025305 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.025187 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.030599 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.030912 | | 1 1 3 1 | 17 48 1 2 | 95 104 | (-) 13897 | -0.019000 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.009375 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.019601 | | 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | 0.012951 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.010307 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009522 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.006358 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.006994 | | 1 1 3 1 | 9 50 1 2 | 87 106 | (-) 14157 | -0.012500 | | 1 1 3 1 | 15 50 1 2 | 93 106 | (-) 14163 | -0.012622 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.009461 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006821 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006610 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007283 | | 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | 0.022386 | | 3 2 1 2 | 11 6 2 1 | 42 118 | (+) 15720 | -0.010927 | | 3 2 1 2 | 24 7 1 1 | 24 119 | (+) 15836 | 0.008072 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.016643 | | 3 2 1 2 | 28 10 1 1 | 28 122 | (+) 16242 | 0.008091 | | 3 2 1 2 | 19 28 2 1 | 50 140 | (+) 18676 | 0.007988 | | 1 2 3 2 | 14 16 1 1 | 92 128 | (+) 17110 | 0.009747 | | 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | 0.007749 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.020443 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.023444 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011198 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.013167 | | 4 1 1 2 | 16 42 2 1 | 32 104 | (+) 33030 | -0.006820 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.011468 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.009003 | | 3 1 2 2 | 12 39 1 1 | 44 101 | (+) 32760 | -0.012595 | | 3 1 2 2 | 14 39 1 1 | 46 101 | (+) 32762 | 0.007159 | | 3 1 2 2 | 24 46 1 1 | 56 108 | (+) 33430 | 0.008654 | | 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.006750 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.006373 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.020670 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.010631 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007698 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | 0.023156 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.012375 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.006765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006340 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= 0.343570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323087 8.791655 2 0.343575 9.349151 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.739185190966722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5545 % Double Excitation Contribution (+/-): 0.6726 % / 1.7729 % ||T1||/||T2|| : 6.3159 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 | 79 | | 0.733059 | | 1 3 | 3 1 | 81 | | 0.528862 | | 1 3 | 6 1 | 84 | | -0.211611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008925 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.009986 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006589 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011860 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022152 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020273 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026850 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023163 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017087 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014817 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009753 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012394 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023469 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022647 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.029703 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027295 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020055 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006809 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018351 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012131 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009957 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014940 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015116 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010804 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008048 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015020 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013138 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008695 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007273 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007211 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006976 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008170 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018696 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012121 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007225 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008362 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007421 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008376 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021968 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021946 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015882 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010900 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008060 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006271 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006665 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006401 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007202 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008356 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015914 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013899 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019773 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015873 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013205 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010695 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007039 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008468 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016290 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015519 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021211 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018776 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006583 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008689 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006528 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008465 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006694 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006812 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019502 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013270 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007607 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013576 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009093 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006778 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009705 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007164 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007225 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.017947 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019990 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013321 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012371 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008814 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010299 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006800 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.011899 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014586 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011185 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008121 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019160 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.012993 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023182 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016464 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2649 % Double Excitation Contribution (+/-): 0.8483 % / 1.8868 % ||T1||/||T2|| : 5.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764953 | | 3 1 | 2 2 | 33 | | -0.530852 | | 3 1 | 3 2 | 34 | | -0.216831 | | 3 1 | 4 2 | 35 | | 0.211310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007268 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010137 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008056 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011307 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008532 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013023 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023877 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023043 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028201 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.026850 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017130 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016187 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011115 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012234 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014192 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023396 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018502 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.022894 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.022952 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028116 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023413 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.026970 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014400 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017152 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013900 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016260 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009317 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011179 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007308 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009382 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017844 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019405 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013796 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010456 | | 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007419 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008493 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015987 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014612 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019530 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017096 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012605 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010906 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006805 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007706 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007182 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006724 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007498 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009384 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009630 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.008996 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008752 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027829 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007195 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.029821 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021460 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015104 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008660 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011192 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006827 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007662 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006661 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.014884 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008546 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014079 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012886 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019331 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014500 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017077 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010450 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012696 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009536 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.010992 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007568 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007065 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007166 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023475 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014606 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013734 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009151 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007176 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007761 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014501 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013097 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017413 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014685 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010961 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009240 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012120 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.021903 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021051 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197246 Printed all double excitations greater than 0.006615 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323076 8.791351 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.759683962752092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5688 % Double Excitation Contribution (+/-): 0.6679 % / 1.7633 % ||T1||/||T2|| : 6.3350 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 | 79 | | 0.733088 | | 1 3 | 3 1 | 81 | | 0.528895 | | 1 3 | 6 1 | 84 | | -0.211632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008911 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.009977 | | 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006590 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011784 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022031 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020173 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026744 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023101 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017048 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014804 | | 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009749 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012328 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023363 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022557 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.029607 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027236 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020018 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006801 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018337 | | 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012127 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009957 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014856 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015068 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010786 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008038 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014994 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013128 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008691 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007272 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007162 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006962 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008176 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018570 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012044 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007224 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008284 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007359 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008306 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021835 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021872 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015855 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010887 | | 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008065 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006254 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006653 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006391 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007196 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008307 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015835 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013837 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019703 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015834 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013177 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010685 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007036 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008425 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016220 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015461 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021147 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018738 | | 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006555 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008664 | | 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006516 | | 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008441 | | 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006682 | | 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006802 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019427 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013221 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007598 | | 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013549 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009076 | | 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006783 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009692 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007154 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007224 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.017846 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019928 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013281 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012358 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008804 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010223 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006753 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.011837 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014548 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011156 | | 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008117 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019038 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.012915 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023075 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016393 | | 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.006237 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.453839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3973939775 10.8136402043 2 0.3988739319 10.8539118116 3 0.4514128344 12.2835680740 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.685366187091006 @@ 4 2 -106.683886232707678 @@ 4 3 -106.631347330190891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8983 % Double Excitation Contribution : 7.1017 % ||T1||/||T2|| : 3.6168 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 | 64 | | 0.538242 | | 2 3 | 2 1 | 65 | | -0.362692 | | 3 2 | 1 1 | 33 | | 0.538242 | | 3 2 | 2 1 | 34 | | -0.362692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013062 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015356 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012063 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013672 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024378 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022422 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029801 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010874 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010943 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014495 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019797 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036090 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035148 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043737 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041857 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027811 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011322 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026851 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017710 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014219 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012321 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026438 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019781 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017723 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011676 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013680 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022922 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020093 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026716 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012493 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012032 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012016 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034092 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033500 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024483 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018808 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033091 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031668 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038328 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035937 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022896 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021625 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014241 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011350 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020629 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020640 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014811 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022423 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016964 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014387 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012493 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012032 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.012016 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034092 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019797 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036090 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035148 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043737 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041857 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027811 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011322 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026851 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017710 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014219 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012321 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020629 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020640 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014811 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024378 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022422 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029801 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026438 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019781 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017723 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011676 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033500 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024483 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015356 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012063 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013680 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013062 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014495 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018808 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033091 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031668 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038328 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035937 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022896 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021625 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014241 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011350 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022922 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020093 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026716 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022423 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016964 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014387 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013672 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010874 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.192768 Printed all double excitations greater than 0.010660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0732 % Double Excitation Contribution : 6.9268 % ||T1||/||T2|| : 3.6656 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 | 64 | | -0.541512 | | 2 3 | 2 1 | 65 | | 0.360191 | | 3 2 | 1 1 | 33 | | 0.541512 | | 3 2 | 2 1 | 34 | | -0.360191 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010736 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010736 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010736 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010736 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013114 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015439 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012126 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011076 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022459 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021340 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028830 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014565 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018834 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035503 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034966 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043609 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041930 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027817 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011388 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026914 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017750 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014250 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012361 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025842 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019365 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017409 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011467 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013391 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022459 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019819 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026352 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012594 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012108 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012114 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034308 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033699 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024625 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018834 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033188 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031801 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038521 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036165 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023049 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021778 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014346 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011445 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020468 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020465 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014680 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022279 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016859 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014329 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012594 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012108 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012114 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.034308 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018834 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035503 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034966 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043609 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041930 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027817 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011388 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026914 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017750 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014250 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012361 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020468 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020465 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014680 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022459 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021340 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028830 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025842 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019365 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017409 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011467 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033699 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024625 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015439 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012126 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013391 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013114 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014565 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018834 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033188 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031801 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038521 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.036165 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023049 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021778 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014346 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011445 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022459 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019819 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026352 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022279 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016859 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014329 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192949 Printed all double excitations greater than 0.010527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.944785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.068635 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.059379 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.057257 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.070481 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067235 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073650 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.059379 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.057257 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.070481 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 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= 0.451413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397394 10.813646 2 0.398874 10.853922 3 0.451418 12.283701 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.631342451062494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9027 % Double Excitation Contribution : 7.0973 % ||T1||/||T2|| : 3.6180 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 | 64 | | 0.538264 | | 2 3 | 2 1 | 65 | | -0.362692 | | 3 2 | 1 1 | 33 | | 0.538264 | | 3 2 | 2 1 | 34 | | -0.362692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013059 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015353 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012063 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013666 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024367 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022414 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029791 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010872 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010942 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014492 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019786 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036071 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035131 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043720 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041846 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027805 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011320 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026848 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017709 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014219 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012322 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026432 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019778 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017721 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011675 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013673 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022912 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020085 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026706 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012481 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012022 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012006 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034070 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033486 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024477 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018795 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033072 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031651 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038311 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035926 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022891 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021622 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014239 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011350 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020618 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020633 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014807 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022417 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016960 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014385 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012481 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012022 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.012006 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034070 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019786 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036071 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035131 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043720 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041846 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027805 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011320 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026848 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017709 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014219 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012322 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020618 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020633 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014807 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024367 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022414 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029791 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026432 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019778 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017721 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011675 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033486 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024477 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015353 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012063 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013673 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013059 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014492 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018795 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033072 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031651 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038311 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035926 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022891 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021622 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014239 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011350 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022912 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020085 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026706 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022417 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016960 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014385 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013666 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010872 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.192772 Printed all double excitations greater than 0.010656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0778 % Double Excitation Contribution : 6.9222 % ||T1||/||T2|| : 3.6669 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 | 64 | | -0.541533 | | 2 3 | 2 1 | 65 | | 0.360189 | | 3 2 | 1 1 | 33 | | 0.541533 | | 3 2 | 2 1 | 34 | | -0.360189 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010735 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010735 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010735 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010735 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013110 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015436 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012127 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011070 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022447 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021330 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028818 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014563 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018821 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035483 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034948 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043595 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041918 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027812 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011385 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026912 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017749 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014251 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012363 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025833 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019360 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017406 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011465 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013384 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022447 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019809 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026341 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012581 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012098 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012102 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034284 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033685 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024620 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018821 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033168 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031783 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038506 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036154 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023045 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021777 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014346 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011446 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020456 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020457 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014676 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022272 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016855 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014327 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012581 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012098 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012102 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.034284 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018821 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035483 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034948 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043595 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041918 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027812 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011385 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026912 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017749 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014251 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012363 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020456 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020457 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014676 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022447 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021330 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028818 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025833 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019360 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017406 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011465 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033685 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024620 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015436 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012127 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013384 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013110 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014563 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018821 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033168 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031783 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038506 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.036154 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023045 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021777 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014346 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011446 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022447 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019809 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026341 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022272 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016855 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014327 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192954 Printed all double excitations greater than 0.010524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2679 % Double Excitation Contribution : 7.7321 % ||T1||/||T2|| : 3.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.944813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.068591 | | 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.059340 | | 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.057223 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.070446 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067210 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073622 | | 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.059340 | | 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.057223 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.070446 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055613 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= 0.398874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397380 10.813254 2 0.398855 10.853393 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.683905282545368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9951 % Double Excitation Contribution : 7.0049 % ||T1||/||T2|| : 3.6436 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 | 64 | | 0.538612 | | 2 3 | 2 1 | 65 | | -0.362808 | | 3 2 | 1 1 | 33 | | 0.538612 | | 3 2 | 2 1 | 34 | | -0.362808 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010650 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010650 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013017 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015319 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012088 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013554 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024158 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022227 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029594 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010834 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010904 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014472 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019549 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035676 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034791 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043374 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041634 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027686 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011291 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026809 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017701 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014225 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012347 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026311 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019701 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017693 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011666 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013546 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022681 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019881 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026493 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012184 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011768 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011742 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033536 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033202 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024378 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018527 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032627 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031272 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037926 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035691 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022759 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021578 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014229 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011354 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020323 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020472 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014750 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022288 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016876 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014355 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012184 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011768 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.011742 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.033536 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019549 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035676 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034791 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043374 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041634 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027686 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011291 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026809 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017701 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014225 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012347 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020323 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020472 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014750 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024158 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022227 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029594 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026311 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019701 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017693 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011666 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033202 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024378 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015319 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012088 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013546 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013017 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014472 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018527 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032627 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031272 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037926 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035691 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022759 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021578 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014229 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011354 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022681 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019881 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026493 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022288 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016876 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014355 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013554 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010834 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.010587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1716 % Double Excitation Contribution : 6.8284 % ||T1||/||T2|| : 3.6939 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 | 64 | | -0.541889 | | 2 3 | 2 1 | 65 | | 0.360287 | | 3 2 | 1 1 | 33 | | 0.541889 | | 3 2 | 2 1 | 34 | | -0.360287 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010732 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010732 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010732 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010732 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013068 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015402 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012152 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010901 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022208 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021136 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028615 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014542 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018547 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035066 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034600 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043240 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041704 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027692 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011356 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026872 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017741 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014256 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012388 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025713 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019282 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017377 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011456 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013252 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022208 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019602 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026122 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012282 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011842 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011836 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033748 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033401 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024521 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018547 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032715 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031399 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038114 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035917 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022911 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021732 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014335 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011450 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020164 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020299 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014620 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022142 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016769 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014297 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012282 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.011842 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.011836 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.033748 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018547 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035066 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034600 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043240 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041704 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027692 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011356 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026872 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017741 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014256 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012388 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020164 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020299 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014620 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022208 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021136 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028615 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025713 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019282 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017377 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011456 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033401 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024521 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015402 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012152 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013252 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013068 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014542 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018547 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.032715 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031399 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038114 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.035917 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.022911 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021732 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014335 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011450 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022208 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019602 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026122 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022142 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016769 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014297 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.193051 Printed all double excitations greater than 0.010452 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397377 10.813178 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.685383176430435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9951 % Double Excitation Contribution : 7.0049 % ||T1||/||T2|| : 3.6436 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 | 64 | | 0.538612 | | 2 3 | 2 1 | 65 | | -0.362808 | | 3 2 | 1 1 | 33 | | 0.538612 | | 3 2 | 2 1 | 34 | | -0.362808 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010650 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010650 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013017 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015319 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012088 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013554 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024158 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022227 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029594 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010834 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010904 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014472 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019549 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035676 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034791 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043374 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041634 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027686 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011291 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026809 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017701 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014225 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012347 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026311 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019701 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017693 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011666 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013546 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022681 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019881 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026493 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012184 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011768 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011742 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033536 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033202 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024378 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018527 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032627 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031272 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037926 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035691 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022759 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021578 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014229 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011354 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020323 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020472 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014750 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022288 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016876 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014355 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012184 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011768 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.011742 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.033536 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019549 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035676 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034791 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043374 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041634 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027686 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011291 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026809 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017701 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014225 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012347 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020323 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020472 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014750 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024158 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022227 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029594 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026311 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019701 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017693 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011666 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033202 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024378 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015319 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012088 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013546 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013017 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014472 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018527 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032627 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031272 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037926 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035691 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022759 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021578 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014229 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011354 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022681 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019881 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026493 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022288 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016876 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014355 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013554 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010834 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.010587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.453981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942854160 10.7290519444 2 0.3985078878 10.8439512447 3 0.4516110212 12.2889610126 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.688474748537899 @@ 4 2 -106.684252276818981 @@ 4 3 -106.631149143335804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6623 % Double Excitation Contribution (+/-): 0.6085 % / 1.7292 % ||T1||/||T2|| : 6.4635 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 | 64 | | 0.535450 | | 2 3 | 2 1 | 65 | | -0.381262 | | 3 2 | 1 1 | 33 | | 0.535450 | | 3 2 | 2 1 | 34 | | -0.381262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006473 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006789 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007636 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011712 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011239 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015124 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007195 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009248 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017457 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017214 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021515 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020713 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013779 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013338 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008807 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007083 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006136 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013722 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010250 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009282 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006144 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010191 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009616 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008747 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013193 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006216 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015595 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016905 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014963 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016623 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010528 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012151 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008226 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009356 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015587 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012268 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015296 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015232 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018655 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015454 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017685 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009469 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011271 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009051 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010698 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007055 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009863 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010786 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009632 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010814 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006612 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007774 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009687 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011440 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007041 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008652 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006311 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007445 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006216 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015595 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016905 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009248 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017457 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017214 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021515 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020713 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013779 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013338 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008807 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007083 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006136 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009863 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010786 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009632 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010814 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006612 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007774 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011712 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011239 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015124 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013722 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010250 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009282 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006144 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014963 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016623 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010528 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012151 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006789 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007636 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009356 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012268 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015232 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008747 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009051 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006311 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006473 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007195 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008226 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015587 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015296 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018655 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017685 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011271 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010698 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007055 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010191 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013193 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011440 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008652 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007445 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015454 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009687 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009469 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.006116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5489 % Double Excitation Contribution (+/-): 0.6423 % / 1.8089 % ||T1||/||T2|| : 6.3085 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 | 64 | | -0.552691 | | 2 3 | 2 1 | 65 | | 0.369988 | | 3 2 | 1 1 | 33 | | 0.552691 | | 3 2 | 2 1 | 34 | | -0.369989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006704 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007008 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007882 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006894 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012317 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011413 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015142 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007436 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010132 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018497 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018036 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022457 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021517 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014303 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013817 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009117 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007327 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006344 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013537 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010121 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009097 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010101 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009433 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008962 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012976 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006434 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016156 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017511 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015482 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017199 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010894 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012567 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008574 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016216 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013036 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015895 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016134 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019325 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016315 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018297 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009974 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011617 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009518 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011023 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006287 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007260 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009595 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010507 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009354 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010518 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006422 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007547 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009821 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011106 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007214 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008422 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006398 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007194 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006434 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016156 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017511 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010132 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018497 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018036 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022457 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021517 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014303 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013817 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009117 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007327 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006344 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009595 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010507 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009354 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010518 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006422 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007547 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012317 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011413 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015142 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013537 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010121 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009097 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006287 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015482 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017199 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010894 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012567 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007008 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007882 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010070 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013036 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016134 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008962 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009518 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006398 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006704 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007436 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008574 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016216 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015895 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019325 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018297 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011617 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011023 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007260 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010101 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009433 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012976 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011106 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008422 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007194 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006894 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016315 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009821 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009974 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9392 % Double Excitation Contribution (+/-): 1.0291 % / 2.0318 % ||T1||/||T2|| : 5.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.968165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035136 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.036187 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037664 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034991 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= 0.451611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394266 10.728537 2 0.398510 10.843997 3 0.451585 12.288260 Converged root to diff. 0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.631174903997646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6623 % Double Excitation Contribution (+/-): 0.6085 % / 1.7292 % ||T1||/||T2|| : 6.4635 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 | 64 | | 0.535450 | | 2 3 | 2 1 | 65 | | -0.381262 | | 3 2 | 1 1 | 33 | | 0.535450 | | 3 2 | 2 1 | 34 | | -0.381262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006473 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006789 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007636 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011712 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011239 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015124 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007195 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009248 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017457 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017214 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021515 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020713 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013779 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013338 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008807 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007083 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006136 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013722 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010250 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009282 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006144 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010191 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009616 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008747 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013193 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006216 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015595 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016905 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014963 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016623 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010528 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012151 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008226 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009356 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015587 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012268 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015296 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015232 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018655 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015454 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017685 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009469 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011271 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009051 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010698 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007055 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009863 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010786 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009632 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010814 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006612 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007774 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009687 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011440 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007041 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008652 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006311 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007445 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006216 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015595 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016905 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009248 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017457 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017214 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021515 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020713 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013779 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013338 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008807 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007083 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006136 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009863 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010786 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009632 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010814 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006612 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007774 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011712 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011239 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015124 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013722 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010250 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009282 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006144 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014963 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016623 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010528 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012151 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006789 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007636 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009356 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012268 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015232 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008747 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009051 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006311 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006473 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007195 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008226 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015587 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015296 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018655 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017685 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011271 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010698 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007055 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010191 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013193 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011440 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008652 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007445 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015454 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009687 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009469 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.006116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.6418 % / 1.8076 % ||T1||/||T2|| : 6.3109 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 | 64 | | -0.552716 | | 2 3 | 2 1 | 65 | | 0.369960 | | 3 2 | 1 1 | 33 | | 0.552716 | | 3 2 | 2 1 | 34 | | -0.369960 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006702 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007006 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007880 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006891 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012311 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011407 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015136 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007434 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010129 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018487 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018026 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022446 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021511 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014300 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013815 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009116 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007326 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006344 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013534 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010117 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009095 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010094 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009427 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008956 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012969 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006427 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016146 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017500 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015475 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017192 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010889 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012564 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008568 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010063 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016205 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013029 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015887 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016124 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019315 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016309 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018292 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009968 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011614 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009515 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011021 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006285 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007260 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009589 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010500 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009351 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010514 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006419 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007544 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009818 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011103 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007211 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008420 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006397 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007192 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006427 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016146 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017500 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010129 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018487 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018026 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022446 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021511 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014300 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013815 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009116 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007326 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006344 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009589 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010500 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009351 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010514 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006419 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007544 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012311 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011407 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015136 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013534 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010117 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009095 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006285 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015475 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017192 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010889 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012564 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007006 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007880 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010063 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013029 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016124 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008956 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009515 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006397 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006702 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007434 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008568 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016205 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015887 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019315 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018292 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011614 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011021 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007260 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010094 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009427 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012969 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011103 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008420 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007192 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006891 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016309 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009818 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009968 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.006260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9392 % Double Excitation Contribution (+/-): 1.0291 % / 2.0318 % ||T1||/||T2|| : 5.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.968165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035136 | | 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.036187 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037664 | | 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034991 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= 0.398510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394246 10.727986 2 0.398486 10.843354 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.684274231291354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6998 % Double Excitation Contribution (+/-): 0.5969 % / 1.7033 % ||T1||/||T2|| : 6.5172 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 | 64 | | 0.535608 | | 2 3 | 2 1 | 65 | | -0.381287 | | 3 2 | 1 1 | 33 | | 0.535608 | | 3 2 | 2 1 | 34 | | -0.381287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006449 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006767 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007615 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011574 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011127 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015006 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007181 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009102 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017234 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017027 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021321 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020593 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013710 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013311 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008799 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007082 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006146 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013651 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010203 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009263 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006137 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010045 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009499 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008649 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013069 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015301 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016625 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014806 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016471 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010471 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012096 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009191 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015339 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012081 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015092 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015032 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018445 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015321 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017558 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009394 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011198 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009021 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010670 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007047 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009696 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010627 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009542 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010727 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006579 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007741 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009611 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011368 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006994 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008604 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006292 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007428 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015301 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016625 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009102 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017234 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017027 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021321 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020593 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013710 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013311 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008799 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007082 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006146 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009696 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010627 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009542 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010727 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006579 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007741 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011574 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011127 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015006 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013651 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010203 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009263 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006137 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014806 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016471 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010471 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012096 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006767 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007615 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009191 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012081 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015032 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008649 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009021 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006292 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006449 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007181 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008063 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015339 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015092 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018445 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017558 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011198 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010670 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007047 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010045 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009499 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013069 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011368 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008604 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007428 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015321 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009611 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009394 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.006067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.6298 % / 1.7820 % ||T1||/||T2|| : 6.3610 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 | 64 | | -0.552900 | | 2 3 | 2 1 | 65 | | 0.369937 | | 3 2 | 1 1 | 33 | | 0.552900 | | 3 2 | 2 1 | 34 | | -0.369937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006678 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006986 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007861 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006827 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012194 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011305 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015026 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007422 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009999 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018275 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017844 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022259 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021394 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014233 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013790 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009109 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007326 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013464 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010073 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009076 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009960 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009318 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008862 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012854 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006272 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015850 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017219 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015318 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017041 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010835 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012509 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008407 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009896 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015962 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012839 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015685 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015924 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019109 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016177 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018166 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009895 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011541 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009487 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010995 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006276 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007251 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009427 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010345 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009263 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010428 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006388 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007512 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009743 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011033 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007165 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008373 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006377 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007174 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006272 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.015850 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017219 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009999 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018275 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017844 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022259 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021394 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014233 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013790 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009109 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007326 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009427 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010345 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009263 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010428 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006388 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007512 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012194 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011305 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015026 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013464 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010073 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009076 | | 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006276 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015318 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017041 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010835 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012509 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006986 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007861 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009896 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.012839 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015924 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008862 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009487 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006377 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006678 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007422 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008407 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.015962 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015685 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019109 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018166 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011541 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010995 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007251 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009960 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009318 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012854 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011033 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008373 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007174 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006827 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016177 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009743 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009895 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.006212 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394253 10.728178 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.688506873761440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7027 % Double Excitation Contribution (+/-): 0.5961 % / 1.7013 % ||T1||/||T2|| : 6.5214 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 | 64 | | 0.535608 | | 2 3 | 2 1 | 65 | | -0.381298 | | 3 2 | 1 1 | 33 | | 0.535608 | | 3 2 | 2 1 | 34 | | -0.381298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006445 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006764 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007612 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011564 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011120 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014998 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007178 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009090 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017217 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017011 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021306 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020582 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013705 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013308 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008798 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007081 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006146 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013646 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010200 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009261 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006136 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010036 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009492 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008640 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013060 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015283 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016605 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014794 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016458 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010465 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012089 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008052 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009180 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015322 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012067 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015075 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015019 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018430 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015310 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017547 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009390 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011193 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009018 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010667 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007046 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009687 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010618 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009535 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010720 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006576 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007738 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009604 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011363 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006990 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008600 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006289 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007426 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015283 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016605 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009090 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017217 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017011 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021306 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020582 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013705 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013308 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008798 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007081 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006146 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009687 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010618 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009535 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010720 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006576 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007738 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011564 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011120 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014998 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013646 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010200 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009261 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006136 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014794 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016458 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010465 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012089 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006764 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007612 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009180 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012067 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015019 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008640 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009018 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006289 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006445 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007178 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008052 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015322 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015075 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018430 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017547 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011193 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010667 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007046 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010036 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009492 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013060 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011363 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008600 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007426 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015310 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009604 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009390 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.006063 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7825605373 Total MP2 energy: -107.0766217392 Total CC2 energy: -107.0795484091 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2394950 | 6.51699 | 52563.087 | 92.93 | | ^1A1 | 2 | 0.3183889 | 8.66380 | 69878.286 | 92.72 | | ^1A1 | 3 | 0.3471378 | 9.44610 | 76187.946 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2385330 | 6.49081 | 52351.948 | 97.32 | | ^3A1 | 2 | 0.3160423 | 8.59995 | 69363.261 | 97.20 | | ^3A1 | 3 | 0.3466865 | 9.43382 | 76088.887 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3011199 | 8.19389 | 66088.173 | 93.32 | | ^1B1 | 2 | 0.3113580 | 8.47248 | 68335.180 | 92.83 | | ^1B1 | 3 | 0.3784628 | 10.29850 | 83062.993 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2995459 | 8.15106 | 65742.732 | 97.68 | | ^3B1 | 2 | 0.3103441 | 8.44489 | 68112.665 | 97.23 | | ^3B1 | 3 | 0.3776240 | 10.27567 | 82878.896 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3011199 | 8.19389 | 66088.173 | 93.32 | | ^1B2 | 2 | 0.3113580 | 8.47248 | 68335.180 | 92.83 | | ^1B2 | 3 | 0.3784628 | 10.29850 | 83062.993 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2995459 | 8.15106 | 65742.725 | 97.68 | | ^3B2 | 2 | 0.3103440 | 8.44489 | 68112.643 | 97.23 | | ^3B2 | 3 | 0.3776236 | 10.27566 | 82878.799 | 97.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3712472 | 10.10215 | 81479.334 | 93.27 | | ^1A2 | 2 | 0.3724754 | 10.13557 | 81748.901 | 93.44 | | ^1A2 | 3 | 0.4150435 | 11.29391 | 91091.512 | 92.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3692683 | 10.04830 | 81045.018 | 97.65 | | ^3A2 | 2 | 0.3722145 | 10.12847 | 81691.639 | 97.53 | | ^3A2 | 3 | 0.4153118 | 11.30121 | 91150.412 | 97.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8400533625 2 ^1A1 -106.7611595092 3 ^1A1 -106.7324105804 1 ^3A1 -106.8410153800 2 ^3A1 -106.7635061354 3 ^3A1 -106.7328619283 1 ^1B1 -106.7784285328 2 ^1B1 -106.7681904151 3 ^1B1 -106.7010855603 1 ^3B1 -106.7800024791 2 ^3B1 -106.7692042678 3 ^3B1 -106.7019243693 1 ^1B2 -106.7784285328 2 ^1B2 -106.7681904151 3 ^1B2 -106.7010855603 1 ^3B2 -106.7800025117 2 ^3B2 -106.7692043683 3 ^3B2 -106.7019248135 1 ^1A2 -106.7083012423 2 ^1A2 -106.7070730045 3 ^1A2 -106.6645049392 1 ^3A2 -106.7102801319 2 ^3A2 -106.7073339109 3 ^3A2 -106.6642365679 Total SCF energy: -106.7825605373 Total RSTAR energy: -107.0795484091 Total CCSD energy: -107.0737923873 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2747742 | 7.47699 | 60305.971 | 95.58 | | ^1A1 | 2 | 0.3569189 | 9.71226 | 78334.653 | 95.63 | | ^1A1 | 3 | 0.3926093 | 10.68344 | 86167.782 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2713990 | 7.38514 | 59565.186 | 98.45 | | ^3A1 | 2 | 0.3520678 | 9.58025 | 77269.950 | 98.48 | | ^3A1 | 3 | 0.3869567 | 10.52963 | 84927.178 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3271434 | 8.90203 | 71799.683 | 95.51 | | ^1B1 | 2 | 0.3471230 | 9.44570 | 76184.699 | 95.66 | | ^1B1 | 3 | 0.4086265 | 11.11929 | 89683.140 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3230128 | 8.78963 | 70893.115 | 98.57 | | ^3B1 | 2 | 0.3449474 | 9.38650 | 75707.196 | 98.50 | | ^3B1 | 3 | 0.4061133 | 11.05091 | 89131.572 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3271434 | 8.90203 | 71799.683 | 95.51 | | ^1B2 | 2 | 0.3471230 | 9.44570 | 76184.699 | 95.66 | | ^1B2 | 3 | 0.4086265 | 11.11929 | 89683.140 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3230128 | 8.78963 | 70893.115 | 98.57 | | ^3B2 | 2 | 0.3449474 | 9.38650 | 75707.196 | 98.50 | | ^3B2 | 3 | 0.4061133 | 11.05090 | 89131.561 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3975970 | 10.81917 | 87262.456 | 95.59 | | ^1A2 | 2 | 0.3990406 | 10.85845 | 87579.285 | 95.78 | | ^1A2 | 3 | 0.4538390 | 12.34959 | 99606.151 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3938537 | 10.71731 | 86440.902 | 98.64 | | ^3A2 | 2 | 0.3985394 | 10.84481 | 87469.291 | 98.57 | | ^3A2 | 3 | 0.4539806 | 12.35344 | 99637.233 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7990181629 2 ^1A1 -106.7168734432 3 ^1A1 -106.6811830820 1 ^3A1 -106.8023934297 2 ^3A1 -106.7217245866 3 ^3A1 -106.6868356903 1 ^1B1 -106.7466489580 2 ^1B1 -106.7266693529 3 ^1B1 -106.6651659308 1 ^3B1 -106.7507795868 2 ^3B1 -106.7288450196 3 ^3B1 -106.6676790620 1 ^1B2 -106.7466489580 2 ^1B2 -106.7266693529 3 ^1B2 -106.6651659308 1 ^3B2 -106.7507795875 2 ^3B2 -106.7288450175 3 ^3B2 -106.6676791085 1 ^1A2 -106.6761953769 2 ^1A2 -106.6747517996 3 ^1A2 -106.6199533662 1 ^3A2 -106.6799386563 2 ^3A2 -106.6752529682 3 ^3A2 -106.6198117447 Total SCF energy: -106.7825605373 Total RSTAR energy: -107.0737923873 Total CC3 energy: -107.0827601646 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2720426 | 7.40266 | 59706.457 | 92.31 | | ^1A1 | 2 | 0.3546565 | 9.65069 | 77838.096 | 92.33 | | ^1A1 | 3 | 0.3901732 | 10.61715 | 85633.119 | 92.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2695887 | 7.33588 | 59167.878 | 97.13 | | ^3A1 | 2 | 0.3507513 | 9.54443 | 76981.003 | 97.16 | | ^3A1 | 3 | 0.3877799 | 10.55203 | 85107.859 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3261640 | 8.87537 | 71584.717 | 92.77 | | ^1B1 | 2 | 0.3453468 | 9.39737 | 75794.871 | 92.52 | | ^1B1 | 3 | 0.4081881 | 11.10736 | 89586.934 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3230762 | 8.79135 | 70907.030 | 97.57 | | ^3B1 | 2 | 0.3435750 | 9.34915 | 75405.990 | 97.26 | | ^3B1 | 3 | 0.4059979 | 11.04776 | 89106.235 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3261640 | 8.87537 | 71584.717 | 92.77 | | ^1B2 | 2 | 0.3453468 | 9.39737 | 75794.871 | 92.52 | | ^1B2 | 3 | 0.4081881 | 11.10736 | 89586.934 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3230762 | 8.79135 | 70907.030 | 97.57 | | ^3B2 | 2 | 0.3435750 | 9.34915 | 75405.990 | 97.26 | | ^3B2 | 3 | 0.4059979 | 11.04776 | 89106.236 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3973770 | 10.81318 | 87214.167 | 93.00 | | ^1A2 | 2 | 0.3988549 | 10.85339 | 87538.527 | 93.17 | | ^1A2 | 3 | 0.4514177 | 12.28370 | 99074.735 | 92.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3942533 | 10.72818 | 86528.595 | 97.70 | | ^3A2 | 2 | 0.3984859 | 10.84335 | 87457.553 | 97.59 | | ^3A2 | 3 | 0.4515853 | 12.28826 | 99111.508 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8107175284 2 ^1A1 -106.7281037013 3 ^1A1 -106.6925869615 1 ^3A1 -106.8131714726 2 ^3A1 -106.7320089013 3 ^3A1 -106.6949802231 1 ^1B1 -106.7565961928 2 ^1B1 -106.7374133191 3 ^1B1 -106.6745720573 1 ^3B1 -106.7596839628 2 ^3B1 -106.7391851910 3 ^3B1 -106.6767622788 1 ^1B2 -106.7565961928 2 ^1B2 -106.7374133191 3 ^1B2 -106.6745720573 1 ^3B2 -106.7596839628 2 ^3B2 -106.7391851910 3 ^3B2 -106.6767622780 1 ^1A2 -106.6853831764 2 ^1A2 -106.6839052825 3 ^1A2 -106.6313424511 1 ^3A2 -106.6885068738 2 ^3A2 -106.6842742313 3 ^3A2 -106.6311749040 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34340.700 8623.927 Date and time (Linux) : Wed Jan 22 23:27:22 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 32 minutes 31 seconds Total wall time used in DALTON: 2 hours 23 minutes 47 seconds Date and time (Linux) : Wed Jan 22 23:27:22 2020 Host name : nazare095.cluster