************************************************************************ *************** 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 21:41:23 2020 Host name : nazare082.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 2.600 ******************************************************************* *********** 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 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294 Time used in DERHAM is 0.12 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 4.49 seconds Total CPU time used in HERMIT: 4.80 seconds Total wall time used in HERMIT: 1.22 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 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:41:24 2020 Host name : nazare082.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 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -106.861455691 1.87D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973075 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954053959 8.44D-01 -9.26D-02 4 1 1 0 Virial theorem: -V/T = 2.010900 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.976258284 1.06D-01 -2.22D-02 4 1 1 0 Virial theorem: -V/T = 1.996765 @ MULPOP Li 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.977291951 2.17D-02 -1.03D-03 4 1 1 0 Virial theorem: -V/T = 1.997685 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 5 -106.977388158 4.68D-03 -9.62D-05 4 1 1 0 Virial theorem: -V/T = 1.997715 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 6 -106.977393851 1.14D-03 -5.69D-06 4 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -106.977394173 1.97D-04 -3.23D-07 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -106.977394179 2.90D-05 -5.43D-09 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -106.977394179 3.34D-06 -1.05D-10 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -106.977394179 8.20D-07 -1.53D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.977394178818 8.20D-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 -26.11937095 -2.40545061 -1.39929133 -0.52154398 -0.00285195 0.05001560 0.05728556 0.13637709 0.16960840 0.18604880 0.22376168 0.35039752 0.42857602 0.46171868 0.46381592 0.50842832 0.63131565 0.73180391 0.80109001 0.89851070 1.00120074 1.15508175 1.22059132 1.25000427 2 B1 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313 0.46245286 0.49215042 0.59034957 0.66574407 0.93236372 1.06549068 1.25121110 1.35854433 1.36506315 1.47595287 1.54510490 1.94426602 2.49775953 3.01799126 4.35861518 4.76276511 3 B2 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313 0.46245286 0.49215042 0.59034957 0.66574407 0.93236372 1.06549068 1.25121110 1.35854433 1.36506315 1.47595287 1.54510490 1.94426602 2.49775953 3.01799126 4.35861518 4.76276511 4 A2 0.16960840 0.46171868 0.50842832 1.00120074 1.22059132 1.25000427 1.33802226 1.98921397 2.25209125 4.84059159 5.82673871 12.11052996 12.11414067 15.21499789 15.53894481 31.80988628 E(LUMO) : -0.00285195 au (symmetry 1) - E(HOMO) : -0.49819954 au (symmetry 3) ------------------------------------------ gap : 0.49534759 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.467 0.941 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.977394178818 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.362009563433 @ Final gradient norm: 0.000000819650 Date and time (Linux) : Wed Jan 22 21:41:25 2020 Host name : nazare082.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 0.0000 1.0008 -0.0751 -0.0278 -0.0047 0.0287 0.0536 2 Li :s 0.0001 0.0202 0.0725 0.1702 -0.1086 0.0773 -0.0417 3 Li :s 0.0002 0.0376 0.0862 0.1966 -9.5411 11.6434 35.8625 4 Li :s 0.0003 -0.0175 0.0075 -0.0882 16.9906 -20.7648 -63.8842 5 Li :s -0.0000 0.0008 -0.0001 0.0040 -2.5243 2.4727 6.3553 6 Li :pz -0.0000 -0.0222 0.0443 0.1036 0.0224 -0.0005 0.0341 7 Li :pz 0.0002 0.0117 -0.0065 0.0639 0.1103 -0.1186 0.0028 8 Li :pz -0.0000 0.0023 0.0024 -0.0225 0.0176 -0.9450 0.8728 9 Li :pz 0.0000 -0.0006 -0.0004 0.0004 0.4468 1.3580 -0.6164 10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745 11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745 12 Li :dzz -0.0001 -0.0057 0.0110 0.0207 -0.0058 -0.1795 -0.0336 13 Li :dxx -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648 14 Li :dyy -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648 15 Li :dzz 0.0001 -0.0078 -0.0144 -0.0059 -0.0048 0.5489 0.2918 16 Li :dxx -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016 17 Li :dyy -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016 18 Li :dzz -0.0001 0.0024 0.0004 -0.0103 -1.9068 2.1233 6.9696 19 Li :fxxz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033 20 Li :fyyz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033 21 Li :fzzz -0.0000 -0.0027 0.0086 0.0096 -0.0039 -0.0272 0.0189 22 Li :fxxz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266 23 Li :fyyz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266 24 Li :fzzz 0.0000 -0.0011 0.0024 -0.0059 0.0081 0.0742 -0.0390 25 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130 26 Li :g500 0.0000 0.0007 0.0008 0.0012 0.0141 0.0205 -0.0260 27 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230 28 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130 29 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230 30 Li :g500 -0.0000 0.0000 0.0023 0.0013 -0.0042 -0.0439 -0.0054 31 F :s 1.0018 -0.0010 -0.0083 0.0010 -0.0008 -0.0029 0.0024 32 F :s 0.0072 0.0504 0.9381 -0.0572 0.0201 -0.0517 0.0298 33 F :s 0.0002 -0.0013 0.0057 -0.0126 0.0111 0.0375 -0.0316 34 F :s -0.0025 -0.0001 -0.0094 0.0048 0.0224 0.0442 -0.0413 35 F :s -0.0039 0.0145 -0.0491 -0.0852 -0.0908 -0.0268 0.1609 36 F :pz -0.0015 -0.0296 -0.0392 -0.9439 -0.0082 -0.0189 -0.0129 37 F :pz 0.0008 0.0031 0.0031 -0.0032 0.0097 0.0636 -0.0354 38 F :pz 0.0006 -0.0115 -0.0068 0.0615 -0.0435 -0.2746 0.1531 39 F :pz 0.0005 -0.0003 0.0139 -0.0247 0.0244 -0.0135 -0.0269 46 F :dxx 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312 47 F :dyy 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312 48 F :dzz 0.0003 0.0027 0.0114 0.0011 0.0112 0.0423 -0.0303 52 F :fxxz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148 53 F :fyyz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148 54 F :fzzz -0.0000 0.0006 -0.0006 -0.0079 0.0043 0.0267 -0.0154 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0577 0.0000 -0.0577 -0.0117 -0.0805 -0.0717 0.0000 2 Li :s -0.0931 0.0000 -0.2734 -0.1022 -0.0299 0.0824 0.0000 3 Li :s -27.3554 -0.0000 -60.9431 1.4512 -48.5508 -41.9787 0.0000 4 Li :s 49.6975 0.0000 103.6556 0.9594 87.7652 78.2424 -0.0000 5 Li :s -3.6887 -0.0000 -6.6668 0.1429 -4.4166 -3.6417 0.0000 6 Li :pz -0.0022 0.0000 0.0488 -0.0146 -0.0895 -0.0117 0.0000 7 Li :pz 1.5723 0.0000 -0.4008 3.2944 2.7471 4.0578 -0.0000 8 Li :pz 1.7390 -0.0000 -0.9937 -2.2061 1.7160 -0.8552 0.0000 9 Li :pz -0.9009 0.0000 0.4002 0.8016 -0.5230 0.2514 0.0000 10 Li :dxx 0.1532 0.4081 0.0049 0.2706 0.0929 -0.3820 -0.8484 11 Li :dyy 0.1532 -0.4081 0.0049 0.2706 0.0929 -0.3820 0.8484 12 Li :dzz 0.0702 -0.0000 0.0225 -0.2697 0.0426 0.7639 0.0000 13 Li :dxx -0.9242 -1.8324 -0.0019 -1.4666 -0.9660 1.4251 3.9160 14 Li :dyy -0.9242 1.8324 -0.0019 -1.4666 -0.9660 1.4251 -3.9160 15 Li :dzz 0.5871 0.0000 -0.7717 1.9534 1.8101 -2.0739 -0.0000 16 Li :dxx -5.3728 0.9089 -12.1986 0.2094 -10.6339 -10.2123 -0.8279 17 Li :dyy -5.3728 -0.9089 -12.1986 0.2094 -10.6339 -10.2123 0.8279 18 Li :dzz -6.2924 -0.0000 -11.7380 -1.1659 -11.4053 -9.3899 0.0000 19 Li :fxxz -0.0739 0.0141 0.0343 -0.0495 -0.1437 -0.0375 0.0821 20 Li :fyyz -0.0739 -0.0141 0.0343 -0.0495 -0.1437 -0.0375 -0.0821 21 Li :fzzz 0.0534 0.0000 -0.0512 -0.0219 0.1183 0.0433 0.0000 22 Li :fxxz -0.2409 -0.0422 0.1575 -0.1951 -0.4932 -0.4735 -0.2975 23 Li :fyyz -0.2409 0.0422 0.1575 -0.1951 -0.4932 -0.4735 0.2975 24 Li :fzzz -0.1988 -0.0000 0.1373 0.0774 -0.4268 0.1505 -0.0000 25 Li :g500 0.0469 0.1394 -0.0180 0.0891 0.0318 -0.1473 -0.2961 26 Li :g500 0.0938 -0.0000 -0.0361 0.1781 0.0637 -0.2946 0.0000 27 Li :g500 0.0004 0.1395 0.0132 -0.0184 -0.0943 0.0583 -0.2898 28 Li :g500 0.0469 -0.1394 -0.0180 0.0891 0.0318 -0.1473 0.2961 29 Li :g500 0.0004 -0.1395 0.0132 -0.0184 -0.0943 0.0583 0.2898 30 Li :g500 -0.0220 -0.0000 0.0126 -0.0911 -0.0767 0.2591 0.0000 31 F :s -0.0015 -0.0000 -0.0022 -0.0180 -0.0014 -0.0252 0.0000 32 F :s -0.0730 -0.0000 0.0056 0.0500 0.1176 -0.1570 0.0000 33 F :s 0.0122 -0.0000 0.0309 0.2541 0.0302 0.3150 0.0000 34 F :s 0.1580 0.0000 -0.0172 0.6175 0.3268 0.7191 -0.0000 35 F :s -1.8779 -0.0000 0.6992 -4.3986 -3.6325 -6.6087 0.0000 36 F :pz 0.0428 0.0000 -0.0618 0.0990 -0.0514 0.0410 -0.0000 37 F :pz -0.1099 -0.0000 0.0867 0.1239 -0.2109 0.0046 0.0000 38 F :pz 0.4479 0.0000 -0.3646 -0.5664 0.8723 -0.0241 -0.0000 39 F :pz 0.4951 0.0000 -0.2076 1.0956 0.9702 1.2444 -0.0000 43 F :dxx 0.0023 0.0002 0.0017 0.0196 0.0040 0.0229 -0.0001 44 F :dyy 0.0023 -0.0002 0.0017 0.0196 0.0040 0.0229 0.0001 45 F :dzz -0.0018 -0.0000 0.0035 0.0170 -0.0017 0.0242 -0.0000 46 F :dxx 0.0487 0.0013 0.0155 0.2940 0.0929 0.3446 0.0019 47 F :dyy 0.0487 -0.0013 0.0155 0.2940 0.0929 0.3446 -0.0019 48 F :dzz -0.0029 -0.0000 0.0353 0.2652 0.0047 0.3520 0.0000 52 F :fxxz -0.0414 0.0003 0.0347 0.0582 -0.0796 -0.0001 0.0025 53 F :fyyz -0.0414 -0.0003 0.0347 0.0582 -0.0796 -0.0001 -0.0025 54 F :fzzz -0.0396 -0.0000 0.0341 0.0597 -0.0783 0.0023 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 -0.0000 2 Li :px -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 0.0000 3 Li :px -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 -0.0000 4 Li :px 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 -0.0000 5 Li :dxz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 -0.0000 6 Li :dxz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 0.0000 7 Li :dxz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 -0.0000 8 Li :fxxx 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825 9 Li :fxyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475 10 Li :fxzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 -0.0000 11 Li :fxxx 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634 12 Li :fxyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901 13 Li :fxzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 -0.0000 14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068 15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205 16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 -0.0000 17 F :px -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000 18 F :px 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000 19 F :px 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000 20 F :px -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 -0.0000 23 F :dxz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000 27 F :fxxx -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005 28 F :fxyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016 29 F :fxzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 -0.0000 Orbital 8 9 10 11 1 Li :px -0.0125 -0.3368 0.0121 0.0828 2 Li :px -0.9814 -0.0804 -1.9907 -1.0247 3 Li :px 0.6304 -2.2667 0.1242 0.0849 4 Li :px -0.1627 0.6138 -0.0236 -0.0129 5 Li :dxz 1.8579 0.3516 -1.3546 2.5524 6 Li :dxz -8.6045 -1.5125 3.1806 -10.7221 7 Li :dxz 1.2470 0.1639 -0.8629 1.0272 8 Li :fxxx -0.0353 -0.1746 0.0613 0.0930 9 Li :fxyy -0.0353 -0.1746 0.0613 0.0930 10 Li :fxzz 0.2762 -0.1830 -0.1933 -0.4538 11 Li :fxxx 0.1117 0.5078 0.1546 0.0195 12 Li :fxyy 0.1117 0.5078 0.1546 0.0195 13 Li :fxzz -0.9824 0.3498 -0.6596 -0.1891 14 Li :g500 0.6146 0.1214 -0.4352 0.9209 15 Li :g500 0.6146 0.1214 -0.4352 0.9209 16 Li :g500 0.6129 0.1070 -0.5288 0.8853 17 F :px 0.3083 0.0776 -0.2217 -0.3404 18 F :px 0.3294 0.0156 0.6664 0.5526 19 F :px -1.3961 -0.0699 -3.0019 -2.4943 20 F :px 1.6456 0.3572 4.1428 2.7140 22 F :dxz 0.0064 0.0024 -0.0036 -0.0173 23 F :dxz 0.0493 -0.0183 -0.1405 -0.1742 24 F :fxxx 0.0041 0.0004 0.0122 0.0105 25 F :fxyy 0.0041 0.0004 0.0122 0.0105 26 F :fxzz 0.0048 0.0003 0.0122 0.0075 27 F :fxxx 0.1387 0.0081 0.3038 0.2469 28 F :fxyy 0.1387 0.0081 0.3038 0.2469 29 F :fxzz 0.1369 0.0060 0.3033 0.2655 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 0.0000 2 Li :py -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 -0.0000 3 Li :py -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 0.0000 4 Li :py 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 0.0000 5 Li :dyz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 0.0000 6 Li :dyz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 -0.0000 7 Li :dyz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 0.0000 8 Li :fxxy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475 9 Li :fyyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825 10 Li :fyzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 0.0000 11 Li :fxxy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901 12 Li :fyyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634 13 Li :fyzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 0.0000 14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205 15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068 16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 0.0000 17 F :py -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000 18 F :py 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000 19 F :py 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000 20 F :py -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 0.0000 23 F :dyz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000 27 F :fxxy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016 28 F :fyyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005 29 F :fyzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 0.0000 Orbital 8 9 10 11 1 Li :py -0.0125 -0.3368 0.0121 0.0828 2 Li :py -0.9814 -0.0804 -1.9907 -1.0247 3 Li :py 0.6304 -2.2667 0.1242 0.0849 4 Li :py -0.1627 0.6138 -0.0236 -0.0129 5 Li :dyz 1.8579 0.3516 -1.3546 2.5524 6 Li :dyz -8.6045 -1.5125 3.1806 -10.7221 7 Li :dyz 1.2470 0.1639 -0.8629 1.0272 8 Li :fxxy -0.0353 -0.1746 0.0613 0.0930 9 Li :fyyy -0.0353 -0.1746 0.0613 0.0930 10 Li :fyzz 0.2762 -0.1830 -0.1933 -0.4538 11 Li :fxxy 0.1117 0.5078 0.1546 0.0195 12 Li :fyyy 0.1117 0.5078 0.1546 0.0195 13 Li :fyzz -0.9824 0.3498 -0.6596 -0.1891 14 Li :g500 0.6146 0.1214 -0.4352 0.9209 15 Li :g500 0.6146 0.1214 -0.4352 0.9209 16 Li :g500 0.6129 0.1070 -0.5288 0.8853 17 F :py 0.3083 0.0776 -0.2217 -0.3404 18 F :py 0.3294 0.0156 0.6664 0.5526 19 F :py -1.3961 -0.0699 -3.0019 -2.4943 20 F :py 1.6456 0.3572 4.1428 2.7140 22 F :dyz 0.0064 0.0024 -0.0036 -0.0173 23 F :dyz 0.0493 -0.0183 -0.1405 -0.1742 24 F :fxxy 0.0041 0.0004 0.0122 0.0105 25 F :fyyy 0.0041 0.0004 0.0122 0.0105 26 F :fyzz 0.0048 0.0003 0.0122 0.0075 27 F :fxxy 0.1387 0.0081 0.3038 0.2469 28 F :fyyy 0.1387 0.0081 0.3038 0.2469 29 F :fyzz 0.1369 0.0060 0.3033 0.2655 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8162 -1.6967 -0.8131 -3.0865 0.1019 0.0000 0.1929 2 Li :dxy -3.6647 7.8319 3.8138 11.5204 -0.4525 -0.0000 -0.6867 3 Li :dxy 1.8178 -1.6557 -0.7420 -1.4402 0.0546 -0.0000 0.0736 4 Li :fxyz 0.0282 0.1641 -0.3733 0.1228 0.0111 0.0000 1.5677 5 Li :fxyz -0.0843 -0.5949 1.1376 -0.0627 -0.0630 -0.0000 -1.0303 6 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 -0.2887 0.0647 7 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 0.2887 0.0647 8 Li :g500 0.2791 -0.5797 -0.3149 -1.1002 -0.6375 0.0000 0.0660 9 F :dxy 0.0004 0.0005 0.0011 -0.0019 -0.0105 -0.0000 0.0070 11 F :dxy 0.0025 0.0037 0.0289 -0.0054 0.0964 0.0000 0.0618 13 F :fxyz 0.0005 0.0049 -0.0127 0.0032 -0.0381 -0.0000 0.0225 Orbital 8 9 10 1 Li :dxy 0.8224 -0.2601 0.1871 2 Li :dxy -9.8902 0.2071 0.0580 3 Li :dxy 0.9536 -0.0041 0.0022 4 Li :fxyz 0.0409 -0.7320 0.3411 5 Li :fxyz -0.0040 0.1311 -0.2077 6 Li :g500 1.0903 0.0275 -0.0266 7 Li :g500 1.0903 0.0275 -0.0266 8 Li :g500 1.1190 -0.4533 0.0517 9 F :dxy 0.0001 -0.0015 -0.0373 10 F :dxy -0.0080 0.1465 -0.0291 11 F :dxy -0.0756 1.4294 -0.0306 12 F :fxyz 0.0003 0.0005 -0.0919 13 F :fxyz 0.0053 0.0081 1.0522 14 F :g500 0.0015 -0.0305 -0.0250 15 F :g500 0.0015 -0.0305 -0.0250 16 F :g500 0.0017 -0.0296 -0.0268 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 21:41:25 2020 Host name : nazare082.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 -26.1194 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4055 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 : -107.2808995770675580 Iter. 1: Coupled cluster CC2 energy : -107.2807689073949433 Iter. 2: Coupled cluster CC2 energy : -107.2836645237665607 Iter. 3: Coupled cluster CC2 energy : -107.2846106685906307 Iter. 4: Coupled cluster CC2 energy : -107.2844816653563242 Iter. 5: Coupled cluster CC2 energy : -107.2844696871817973 Iter. 6: Coupled cluster CC2 energy : -107.2844912424963013 Iter. 7: Coupled cluster CC2 energy : -107.2844938498336944 Iter. 8: Coupled cluster CC2 energy : -107.2844924313412633 Iter. 9: Coupled cluster CC2 energy : -107.2844923974539455 Iter. 10: Coupled cluster CC2 energy : -107.2844923055705948 Iter. 11: Coupled cluster CC2 energy : -107.2844922801531169 Iter. 12: Coupled cluster CC2 energy : -107.2844922960012042 Iter. 13: Coupled cluster CC2 energy : -107.2844922986860325 CC2 energy converged to within 0.10D-07 is -107.284492298686 Final 2-norm of the CC vector function: 4.63881495D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total MP2 energy: -107.2808995771 Total CC2 energy: -107.2844922987 +--------------------------------------------+ ! 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.144 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 0.2397082758 6.5227939922 2 0.3043912041 8.2829060054 3 0.3107193079 8.4551024694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.044784022844112 @@ 1 2 -106.980101094566933 @@ 1 3 -106.973772990759755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3111 % Double Excitation Contribution : 7.6889 % ||T1||/||T2|| : 3.4649 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 | | 0.806515 | | 1 1 | 2 2 | 58 | | -0.201778 | | 1 1 | 3 2 | 59 | | 0.416666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.061605 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.062982 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.061605 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.062982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6791 % Double Excitation Contribution : 7.3209 % ||T1||/||T2|| : 3.5580 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 | | 0.573165 | | 2 2 | 2 1 | 114 | | 0.325301 | | 3 3 | 1 1 | 144 | | -0.573165 | | 3 3 | 2 1 | 145 | | -0.325301 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055073 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.055663 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055073 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.055663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.192540 Printed all double excitations greater than 0.054114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7029 % Double Excitation Contribution : 8.2971 % ||T1||/||T2|| : 3.3245 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 | | 0.600814 | | 2 2 | 2 1 | 114 | | 0.284351 | | 3 3 | 1 1 | 144 | | 0.600814 | | 3 3 | 2 1 | 145 | | 0.284351 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012293 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012412 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014608 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014674 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.016837 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014701 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.026946 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016177 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.030336 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011979 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.021004 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012371 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.013126 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.024289 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.028735 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012301 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.013660 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.015520 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012293 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012412 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014608 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.014674 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.016837 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014701 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.026946 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016177 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.030336 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011979 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.021004 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012371 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.013126 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.024289 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.028735 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012301 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.013660 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | 0.015520 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.029755 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.056020 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057341 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.042904 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.051419 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023885 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028940 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014340 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017433 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.014717 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020009 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.026341 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.023972 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021306 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012579 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.051276 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.048002 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.049263 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.036791 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.044839 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020721 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.025179 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012496 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.015933 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.013007 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.048002 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.033628 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.022084 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.020008 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018361 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.049263 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.022084 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.036791 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.020008 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.044839 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.018361 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020721 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.025179 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012496 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.015933 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.013007 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.029755 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.056020 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.057341 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.042904 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.051419 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023885 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028940 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014340 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017433 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.014717 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020009 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.026341 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.023972 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021306 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.011522 -------------------------- 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.144 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 0.2389221590 6.5014026653 2 0.2990402126 8.1372981179 3 0.3028350774 8.2405616440 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.045570139668385 @@ 1 2 -106.985452086135581 @@ 1 3 -106.981657221265152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution (+/-): 1.1304 % / 1.9691 % ||T1||/||T2|| : 5.5913 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 | | 0.821002 | | 1 1 | 2 2 | 58 | | -0.211262 | | 1 1 | 3 2 | 59 | | 0.426887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.007591 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009260 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.009195 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008965 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008846 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011339 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010042 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.013306 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.008307 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007404 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011449 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021067 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012998 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.023308 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017574 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.011351 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007770 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020477 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023315 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013094 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.012761 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.009832 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.011019 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.008626 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.010678 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011514 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007359 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015029 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017238 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.022820 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.026186 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028503 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031309 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.023410 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026211 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.029123 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032029 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007489 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007757 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.011921 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012602 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.017039 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.018046 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008622 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008929 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011541 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.013108 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.008104 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007754 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.007734 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.008737 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007630 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007093 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007999 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008278 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011003 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.013245 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013316 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014782 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012185 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014086 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014267 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015742 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008727 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009200 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015029 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017238 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.022820 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.026186 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028503 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031309 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.023410 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026211 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.029123 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032029 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007489 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007757 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.011921 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012602 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.017039 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.018046 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008622 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008929 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011541 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.013108 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.008104 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007754 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.007734 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.008737 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007630 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007093 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007999 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008278 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011003 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.013245 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013316 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014782 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012185 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014086 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014267 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015742 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008727 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.007042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5413 % Double Excitation Contribution (+/-): 0.9768 % / 1.4818 % ||T1||/||T2|| : 6.2986 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 | | 0.561169 | | 2 2 | 2 1 | 114 | | 0.350594 | | 3 3 | 1 1 | 144 | | 0.561169 | | 3 3 | 2 1 | 145 | | 0.350594 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006728 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006754 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007221 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007768 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006840 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006791 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011849 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012517 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007100 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007444 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013195 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013944 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.007034 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007406 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.008971 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.009656 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010634 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011205 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006508 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006804 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.012554 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013206 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007070 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007440 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.006348 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | 0.006713 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | -0.007152 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006728 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006754 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007221 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007768 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006840 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006791 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011849 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012517 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007100 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007444 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013195 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013944 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007034 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007406 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008971 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.009656 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010634 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011205 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006508 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006804 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012554 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013206 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007070 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007440 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006348 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006713 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007152 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012227 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022352 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017170 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024108 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011158 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013840 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006905 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008463 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006953 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009848 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008731 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013806 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008453 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.021409 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021401 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.010603 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021660 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.019413 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016247 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014820 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019317 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021008 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008738 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009651 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010712 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.012035 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006937 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007692 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021401 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.010603 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017983 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.013185 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.008529 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011625 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007510 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010751 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011928 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007316 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021660 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.019413 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.013185 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.008529 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007873 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016247 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014820 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011625 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007510 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019317 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021008 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010751 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011928 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008738 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009651 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010712 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.012035 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007316 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006937 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007692 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012227 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.022352 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017170 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024108 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011158 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013840 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006905 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008463 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006953 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009848 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008731 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013806 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution (+/-): 0.7695 % / 1.8416 % ||T1||/||T2|| : 6.1072 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 | | -0.578341 | | 2 2 | 2 1 | 114 | | -0.339632 | | 3 3 | 1 1 | 144 | | 0.578341 | | 3 3 | 2 1 | 145 | | 0.339632 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.006474 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006992 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007016 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.007472 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.008036 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006858 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007278 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012120 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013268 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.007266 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.007745 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.013563 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.014546 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006727 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007328 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009309 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010038 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010976 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011628 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006686 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.012980 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013684 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006866 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007253 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.006560 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006954 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007384 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.006474 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006992 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.007016 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007472 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.008036 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006858 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007278 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012120 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013268 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007266 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007745 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.013563 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.014546 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006727 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007328 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.009309 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010038 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010976 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011628 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006686 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012980 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013684 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006866 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007253 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006560 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006954 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007384 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013129 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023590 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.018023 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025069 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011566 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014323 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007136 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008736 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007179 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009972 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008768 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013624 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008263 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.024215 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010616 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023883 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019142 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024191 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.014482 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.018179 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020495 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021551 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009240 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.009817 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011605 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011994 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007627 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007547 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010616 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023883 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019436 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008080 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013892 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007140 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012429 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011122 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011288 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006724 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.019142 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024191 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008080 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013892 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007973 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014482 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.018179 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007140 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012429 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020495 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021551 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011122 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011288 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009240 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009817 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011605 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011994 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006724 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007627 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007547 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013129 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.023590 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018023 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025069 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011566 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014323 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007136 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008736 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007179 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009972 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008768 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013624 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006464 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387666603 6.4971713304 2 0.3065461291 8.3415444967 3 0.3178975091 8.6504312604 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.045725638371252 @@ 2 2 -106.977946169596919 @@ 2 3 -106.966594789555018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3430 % Double Excitation Contribution : 7.6570 % ||T1||/||T2|| : 3.4727 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 | | 0.806130 | | 1 2 | 2 1 | 64 | | -0.207829 | | 1 2 | 3 1 | 65 | | 0.412704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.060815 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.069788 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059608 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068190 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.060164 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.059726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3352 % Double Excitation Contribution : 7.6648 % ||T1||/||T2|| : 3.4708 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 | | 0.812241 | | 2 1 | 2 2 | 33 | | 0.455962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.065804 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.065124 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.064494 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4637 % Double Excitation Contribution : 7.5363 % ||T1||/||T2|| : 3.5027 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 | | 0.830477 | | 1 2 | 4 1 | 66 | | 0.315214 | | 1 2 | 7 1 | 69 | | -0.230074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | -0.055502 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.077066 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072445 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.065314 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.063061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054905 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381221804 6.4796341403 2 0.3055244598 8.3137434601 3 0.3159929695 8.5986060997 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.046370118265457 @@ 2 2 -106.978967838924859 @@ 2 3 -106.968499329221515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2461 % Double Excitation Contribution (+/-): 0.8678 % / 1.8861 % ||T1||/||T2|| : 5.9424 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 | | 0.820379 | | 1 2 | 2 1 | 64 | | -0.223336 | | 1 2 | 3 1 | 65 | | 0.421358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.034599 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0061 % Double Excitation Contribution (+/-): 1.0544 % / 1.9395 % ||T1||/||T2|| : 5.6922 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 | | 0.823622 | | 2 1 | 2 2 | 33 | | 0.474600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.007195 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.009158 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.007090 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008860 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007738 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011592 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009220 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009885 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.009198 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.013358 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016580 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.015637 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025432 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028210 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.032815 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021305 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024752 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030425 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032884 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.013139 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013576 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017329 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018008 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.008696 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008810 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.011728 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.013004 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008513 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007973 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007752 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008604 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.016088 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017567 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023572 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025656 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.030050 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.032627 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022750 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024643 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029822 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032667 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013050 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013606 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.016921 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.017977 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008476 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008811 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011365 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.012963 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008378 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007981 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007561 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008607 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010673 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007053 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012284 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009372 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011249 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012632 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007404 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007096 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007333 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013545 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011950 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016197 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010376 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014644 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.016380 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017273 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009903 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009901 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008325 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.007499 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012534 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.022398 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.012656 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.024544 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.018000 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.010401 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008840 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020071 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023906 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012115 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007284 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.006981 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007245 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.008018 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008930 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012567 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013895 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.014821 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016231 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013150 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014288 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015596 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017087 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009266 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009818 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007216 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.012463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.006921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2224 % Double Excitation Contribution (+/-): 0.8789 % / 1.8987 % ||T1||/||T2|| : 5.9163 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 | | 0.209691 | | 1 2 | 2 1 | 64 | | 0.832941 | | 1 2 | 4 1 | 66 | | 0.337043 | | 1 2 | 7 1 | 69 | | -0.256143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036040 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033332 ******************************************************************************* -------------------------- 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. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2387666603 6.4971713304 2 0.3065461291 8.3415444967 3 0.3178975091 8.6504312604 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.045725638371223 @@ 3 2 -106.977946169596919 @@ 3 3 -106.966594789554989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3430 % Double Excitation Contribution : 7.6570 % ||T1||/||T2|| : 3.4727 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 | | 0.806130 | | 1 3 | 2 1 | 80 | | -0.207829 | | 1 3 | 3 1 | 81 | | 0.412704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.060164 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.059726 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.060815 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.069788 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059608 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192191 Printed all double excitations greater than 0.055343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3352 % Double Excitation Contribution : 7.6648 % ||T1||/||T2|| : 3.4708 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 | | 0.812241 | | 3 1 | 2 2 | 33 | | 0.455962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.064494 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064538 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.065804 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.065124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.192182 Printed all double excitations greater than 0.055371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4637 % Double Excitation Contribution : 7.5363 % ||T1||/||T2|| : 3.5027 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 | | 0.830477 | | 1 3 | 4 1 | 82 | | 0.315214 | | 1 3 | 7 1 | 85 | | -0.230074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.065314 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.063061 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | -0.055502 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.077066 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054905 ******************************************************************************* -------------------------- 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. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381221804 6.4796341403 2 0.3055244598 8.3137434601 3 0.3159929695 8.5986060997 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.046370118265443 @@ 3 2 -106.978967838924859 @@ 3 3 -106.968499329221487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2461 % Double Excitation Contribution (+/-): 0.8678 % / 1.8861 % ||T1||/||T2|| : 5.9424 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 | | 0.820379 | | 1 3 | 2 1 | 80 | | -0.223336 | | 1 3 | 3 1 | 81 | | 0.421358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.034599 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0061 % Double Excitation Contribution (+/-): 1.0544 % / 1.9395 % ||T1||/||T2|| : 5.6922 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 | | 0.823622 | | 3 1 | 2 2 | 33 | | 0.474600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.007195 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.009158 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | 0.007090 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008860 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007738 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011592 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009220 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009885 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.009198 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.013358 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017567 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025656 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.032627 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024643 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032667 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.013606 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.017977 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008811 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.012963 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007981 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008607 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016580 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.015637 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025432 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028210 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.032815 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021305 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024752 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030425 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032884 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.013139 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.013576 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017329 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018008 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008696 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008810 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.011728 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.013004 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008513 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007973 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007752 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008604 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010673 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007053 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012284 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009372 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.011249 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.012632 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007404 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007096 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008930 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013895 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016231 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014288 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017087 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009818 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008325 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007216 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.007499 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012534 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.022398 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.012656 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.024544 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.018000 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.010401 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008840 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020071 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023906 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012115 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.012463 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007284 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007333 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013545 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011950 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016197 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010376 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014644 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.016380 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017273 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009903 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009901 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.006981 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007245 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029822 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.013050 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.016921 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.008476 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.011365 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008378 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.007561 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.008018 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012567 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.014821 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013150 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015596 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009266 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.016088 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023572 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.030050 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.006921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2224 % Double Excitation Contribution (+/-): 0.8789 % / 1.8987 % ||T1||/||T2|| : 5.9163 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 | | 0.209691 | | 1 3 | 2 1 | 80 | | 0.832941 | | 1 3 | 4 1 | 82 | | 0.337043 | | 1 3 | 7 1 | 85 | | -0.256143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036040 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033332 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3043914196 8.2829118680 2 0.3055989321 8.3157699550 3 0.3708480635 10.0912891400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.980100879121082 @@ 4 2 -106.978893366605462 @@ 4 3 -106.913644235166501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4049 % Double Excitation Contribution : 7.5951 % ||T1||/||T2|| : 3.4880 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 | | 0.572333 | | 2 3 | 2 1 | 65 | | 0.324825 | | 3 2 | 1 1 | 33 | | 0.572304 | | 3 2 | 2 1 | 34 | | 0.324809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011700 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011739 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027150 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013000 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014643 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016658 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023126 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025627 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022469 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013866 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013913 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.015936 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029438 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.041203 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.051250 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038825 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049078 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022731 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027798 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013796 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016741 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014002 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025350 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014986 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015340 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021405 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022705 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020673 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014457 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.026363 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015375 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.028886 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.019931 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.011860 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012301 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023068 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026473 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036774 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045417 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034167 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043433 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019618 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024284 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012014 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015383 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012354 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011968 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014078 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012853 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013930 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022479 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013182 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014458 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026365 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015376 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.028887 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029439 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.041206 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.051253 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038826 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049079 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022732 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027800 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013797 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016742 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.014003 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.011969 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014079 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012853 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013931 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023127 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025628 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022471 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025351 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014987 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.019931 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.011860 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012301 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023069 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.027151 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.013001 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014644 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015340 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011700 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011740 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013867 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013914 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015937 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026474 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036777 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045420 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034168 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043434 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019619 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024285 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012015 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015384 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012355 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021405 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.022706 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020675 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022480 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013183 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.011024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6333 % Double Excitation Contribution : 7.3667 % ||T1||/||T2|| : 3.5461 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 | | -0.575408 | | 2 3 | 2 1 | 65 | | -0.321969 | | 3 2 | 1 1 | 33 | | 0.575545 | | 3 2 | 2 1 | 34 | | 0.322047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011810 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027320 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.013075 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014728 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011453 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020336 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024459 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021617 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013952 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013997 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.016031 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026194 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039721 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050968 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038622 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049286 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022875 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027941 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013870 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016832 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014082 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024962 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014809 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014610 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020336 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.022278 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020067 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014555 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.026551 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015473 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029079 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.020059 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.011930 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012387 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023212 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026193 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036564 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045509 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034281 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043846 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019812 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024528 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012152 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015566 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012460 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011858 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.013948 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012746 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013802 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013173 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014552 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026546 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015469 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.029072 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.026184 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039712 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.050957 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038614 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049274 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.022869 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027934 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013867 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016828 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014079 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011855 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.013946 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012743 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013798 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020329 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024453 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021613 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024957 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014805 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020054 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.011927 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012383 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023206 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027313 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.013072 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014725 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014605 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011769 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011807 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013949 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013994 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.016028 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.026185 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036555 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.045499 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034274 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043835 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.019807 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024522 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012149 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015563 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012458 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020329 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022272 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020063 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022486 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013170 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192492 Printed all double excitations greater than 0.010857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1246 % Double Excitation Contribution : 7.8754 % ||T1||/||T2|| : 3.4202 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 | | -0.342476 | | 2 3 | 2 1 | 65 | | 0.554515 | | 3 2 | 1 1 | 33 | | -0.342600 | | 3 2 | 2 1 | 34 | | 0.554728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017717 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.011269 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.013214 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013482 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.015312 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.024472 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.041436 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047907 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.038937 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.012990 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012272 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012582 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019636 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023868 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.034410 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.022873 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031931 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015753 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017561 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046742 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011556 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021148 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026932 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013327 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.016155 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.013302 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.021636 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.037405 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042192 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.034922 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.012664 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.018801 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.019611 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.013056 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014255 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017460 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020424 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030464 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.019333 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028210 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013923 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015318 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013610 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.024442 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015141 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027237 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018970 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012088 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022653 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.025858 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.013208 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | 0.014352 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041295 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.018093 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023669 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011606 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014831 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011722 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013164 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018792 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.019608 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019637 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023856 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034391 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.022864 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031926 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015747 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017552 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013604 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.024431 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015134 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027225 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018962 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012083 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022644 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.025847 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.013203 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.041422 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047885 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.038919 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046723 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011552 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021140 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026922 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013322 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.016149 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.013297 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013053 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014249 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017707 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.011264 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.013209 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013477 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | 0.014347 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.021632 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012579 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.012661 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017461 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020413 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030448 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.019326 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028206 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013917 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015310 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.015307 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.037391 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042172 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.034906 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041278 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.018086 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023659 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011602 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014826 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011718 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.024467 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013163 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.012987 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191963 Printed all double excitations greater than 0.011225 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3028331024 8.2405079008 2 0.3053278590 8.3083936807 3 0.3700705344 10.0701314958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.981659196291304 @@ 4 2 -106.979164439707802 @@ 4 3 -106.914421764304834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution (+/-): 0.7695 % / 1.8416 % ||T1||/||T2|| : 6.1072 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 | | 0.578346 | | 2 3 | 2 1 | 65 | | 0.339705 | | 3 2 | 1 1 | 33 | | 0.578287 | | 3 2 | 2 1 | 34 | | 0.339668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.012978 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013681 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006558 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.006952 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007383 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010172 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012699 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011070 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.006473 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006990 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007014 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007470 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008034 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012851 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019616 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025357 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019273 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024734 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011477 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014044 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006983 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008482 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007072 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013208 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007832 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009267 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008084 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011171 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007143 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010130 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006857 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007277 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012119 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013266 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007267 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007746 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013563 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014547 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009310 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.010038 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010975 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011627 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011357 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010611 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017386 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019140 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022417 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014483 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016927 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020496 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021889 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009239 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009903 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011602 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012269 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007625 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007796 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006729 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007329 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006688 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006867 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007254 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011123 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011708 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006725 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006889 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006858 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007278 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012121 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013268 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007267 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007746 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013565 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014548 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012853 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019618 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025359 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019275 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024736 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011478 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014045 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006983 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008483 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007073 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006729 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007330 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006689 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006868 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007255 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010173 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012700 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011072 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013210 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007833 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009310 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010039 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010976 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011628 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.012979 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013682 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006559 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.006953 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007384 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010612 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019142 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008084 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014484 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007143 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009240 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011604 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006726 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.006473 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006991 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007015 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007471 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008035 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011359 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017388 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022420 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016929 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021891 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009904 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012270 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007797 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009268 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011172 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010131 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011710 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006890 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020497 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011125 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2581 % Double Excitation Contribution (+/-): 0.8012 % / 1.9407 % ||T1||/||T2|| : 5.9557 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 | | -0.588811 | | 2 3 | 2 1 | 65 | | -0.330610 | | 3 2 | 1 1 | 33 | | 0.588940 | | 3 2 | 2 1 | 34 | | 0.330682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.013257 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013974 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006689 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007094 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007534 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008162 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011307 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012922 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011207 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007137 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007160 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007622 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008201 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014921 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020983 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026281 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019934 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025334 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011736 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014356 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007133 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008662 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007222 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013004 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007679 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009562 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008224 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011064 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007351 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010182 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007021 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007444 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012400 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013579 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007432 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007914 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013874 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014873 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.009511 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.010260 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011207 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011873 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011866 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011209 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.018032 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.020002 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023062 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015089 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017356 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021250 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022303 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009457 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010097 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011924 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012483 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007851 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007911 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007159 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006711 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007085 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011248 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011351 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006712 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006683 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007019 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007442 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012397 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013576 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007430 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007912 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013870 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014869 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014918 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020979 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.026275 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019930 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025328 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011734 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014353 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007132 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008660 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007221 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007158 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006710 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007083 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011304 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012919 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011205 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013002 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007677 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009508 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010258 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011205 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011871 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013255 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013972 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006688 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007092 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007533 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011207 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019997 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008222 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015085 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007350 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.009455 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011921 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006710 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007135 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007159 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007621 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.008199 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011864 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.018028 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.023057 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017351 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022298 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010094 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012480 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007909 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009559 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011062 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010180 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011349 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006681 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008160 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021246 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011247 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.006624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0707 % Double Excitation Contribution (+/-): 0.9145 % / 2.0148 % ||T1||/||T2|| : 5.7566 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 | | -0.364773 | | 2 3 | 2 1 | 65 | | 0.558639 | | 3 2 | 1 1 | 33 | | -0.364753 | | 3 2 | 2 1 | 34 | | 0.558632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008946 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009426 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | 0.007158 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007694 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013915 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017940 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023982 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018509 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009223 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014658 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018324 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012825 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017010 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008350 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009350 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023466 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010641 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013511 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008186 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012486 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015906 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.019228 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.021105 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.011056 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016487 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009158 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.009980 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009773 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010423 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006953 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007170 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007607 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021772 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012838 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015170 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.016224 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.012475 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010954 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013903 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015030 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007375 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007405 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008159 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011255 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012272 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.006962 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007584 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012664 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013679 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008785 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009516 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010676 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011371 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.012282 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.012990 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | -0.007208 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019387 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020727 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.008364 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009098 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011176 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011867 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007458 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007520 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009156 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009978 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009775 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.010425 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009228 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014660 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018321 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.012823 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017015 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008352 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009351 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011255 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012273 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.006962 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007584 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012664 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013678 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008785 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009516 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010676 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011372 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.012283 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.012991 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017943 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023983 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018509 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023466 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010641 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013512 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008187 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006955 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007172 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007610 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008946 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009427 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | -0.007207 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021775 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012487 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015169 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.019228 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012473 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.011056 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.008365 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007406 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011177 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008074 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012840 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016222 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010952 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015034 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007377 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008160 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | 0.007158 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007693 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015908 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.021106 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016486 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020727 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009099 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011868 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007520 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013917 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013907 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019387 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.006846 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 : -107.2844922986860325 Iter. 1: Coupled cluster CCSD energy : -107.2721261173975904 Iter. 2: Coupled cluster CCSD energy : -107.2753508620525338 Iter. 3: Coupled cluster CCSD energy : -107.2769307933383800 Iter. 4: Coupled cluster CCSD energy : -107.2767940055867513 Iter. 5: Coupled cluster CCSD energy : -107.2767568770927795 Iter. 6: Coupled cluster CCSD energy : -107.2767488322028271 Iter. 7: Coupled cluster CCSD energy : -107.2767424281430806 Iter. 8: Coupled cluster CCSD energy : -107.2767392839872684 Iter. 9: Coupled cluster CCSD energy : -107.2767393846711457 Iter. 10: Coupled cluster CCSD energy : -107.2767393828777358 CCSD energy converged to within 0.10D-07 is -107.276739382878 Final 2-norm of the CC vector function: 5.76693253D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total RSTAR energy: -107.2844922987 Total CCSD energy: -107.2767393829 +--------------------------------------------+ ! 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 0.2796312985 7.6091547007 2 0.3338616072 9.0848364654 3 0.3495131295 9.5107360527 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.997108084374730 @@ 1 2 -106.942877775716340 @@ 1 3 -106.927226253399326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 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 | | 0.792862 | | 1 1 | 2 2 | 58 | | -0.231603 | | 1 1 | 3 2 | 59 | | 0.435992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045959 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3437 % Double Excitation Contribution : 4.6563 % ||T1||/||T2|| : 4.5251 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 | | 0.540392 | | 2 2 | 2 1 | 114 | | 0.367454 | | 3 3 | 1 1 | 144 | | -0.540392 | | 3 3 | 2 1 | 145 | | -0.367454 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009137 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009261 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011122 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011134 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012786 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.014566 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.008699 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.008916 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.018575 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011878 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.012960 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016149 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011326 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.019956 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012913 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.009188 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011031 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.009137 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009261 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.011122 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011134 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012786 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.014566 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.008699 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.008916 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.018575 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.011878 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012960 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016149 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011326 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.019956 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012913 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.009188 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011031 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.014933 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034093 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.037128 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.030557 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040336 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.009864 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.018646 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025206 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012960 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016112 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013176 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009325 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.016836 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.028856 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.025943 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028167 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.008655 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.011095 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017542 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.008955 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011158 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010126 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.015075 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.014377 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010878 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010927 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.022522 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.018311 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029775 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.014334 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018740 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009628 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012445 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.009975 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010927 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.011712 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.010443 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.019187 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012620 | | 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | -0.008713 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.022522 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.011712 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.018311 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.010443 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029775 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.019187 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.014334 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018740 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012620 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.009628 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012445 | | 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | 0.008713 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.009975 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.014933 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034093 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.037128 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.030557 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040336 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.009864 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.018646 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025206 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.012960 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016112 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013176 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009325 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.016836 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.028856 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.025943 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.028167 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.008655 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.011095 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017542 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.008955 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011158 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010126 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.015075 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.014377 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010878 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010396 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010463 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010463 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.010396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.008631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2185 % Double Excitation Contribution : 4.7815 % ||T1||/||T2|| : 4.4625 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 | | 0.593424 | | 2 2 | 2 1 | 114 | | 0.299293 | | 3 3 | 1 1 | 144 | | 0.593424 | | 3 3 | 2 1 | 145 | | 0.299293 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.009801 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010091 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012038 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012091 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013956 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.009095 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.014235 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.009571 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.019721 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.013846 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009485 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.017316 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021710 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.010025 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.009802 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.012046 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009801 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010091 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012038 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012091 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013956 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.009095 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.014235 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.009571 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.019721 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.013846 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.009485 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.017316 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.021710 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010025 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.009802 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | 0.012046 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016287 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034171 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.037973 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.030910 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.042728 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.010091 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020449 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.027142 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014046 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017484 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.014593 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.010325 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013537 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.021046 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.018804 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.020907 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013497 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.008773 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.026415 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.027350 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.030072 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.024099 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.033020 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.015798 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.020418 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010435 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013422 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.011002 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.027350 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021462 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.016027 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014570 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.015610 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009910 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.030072 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016027 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.024099 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014570 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.033020 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.015610 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015798 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.020418 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009910 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010435 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013422 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.011002 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016287 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.034171 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.037973 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.030910 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.042728 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.010091 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020449 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.027142 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014046 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017484 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.014593 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010325 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013537 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.021046 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018804 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.020907 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.013497 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.008773 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.011380 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011380 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011380 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.011380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008747 -------------------------- 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777750032 7.5586423355 2 0.3242131497 8.8222885830 3 0.3303814523 8.9901366344 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.998964379696886 @@ 1 2 -106.952526233157116 @@ 1 3 -106.946357930575189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3723 % Double Excitation Contribution (+/-): 0.4841 % / 1.1436 % ||T1||/||T2|| : 7.7741 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 | | 0.794438 | | 1 1 | 2 2 | 58 | | -0.240693 | | 1 1 | 3 2 | 59 | | 0.441939 | | 1 1 | 6 2 | 62 | | 0.198647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006336 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005891 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | 0.005186 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006668 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006801 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007032 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009048 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008135 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011084 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006132 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007004 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.007177 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.013028 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.008067 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.016803 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.012752 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.007977 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.006380 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016085 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.019838 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010584 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.005460 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011519 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005153 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006038 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.005283 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.006068 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007056 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.008977 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.006930 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009156 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010840 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.006484 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.006673 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.005575 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007334 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008856 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.011874 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.014376 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015818 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.018800 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013662 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.016387 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018903 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023080 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.005714 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.007943 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009358 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011933 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014347 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006172 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007305 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008390 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011021 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005710 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.006110 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.005600 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.007522 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.005779 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.005521 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007089 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.006540 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.008185 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008393 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010181 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007919 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.009668 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010272 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012708 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.006706 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008084 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006263 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005572 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.005575 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007334 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008856 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.011874 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.014376 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015818 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.018800 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013662 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.016387 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018903 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023080 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.005714 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.007943 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009358 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011933 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014347 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006172 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007305 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008390 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011021 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005710 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.006110 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.005600 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.007522 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.005779 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.005521 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007089 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.006540 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.008185 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008393 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010181 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007919 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.009668 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010272 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012708 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.006706 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008084 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006263 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.005103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6469 % Double Excitation Contribution (+/-): 0.4845 % / 0.8686 % ||T1||/||T2|| : 8.5385 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 | | 0.510023 | | 2 2 | 2 1 | 114 | | 0.387096 | | 2 2 | 3 1 | 115 | | -0.207572 | | 3 3 | 1 1 | 144 | | 0.510023 | | 3 3 | 2 1 | 145 | | 0.387096 | | 3 3 | 3 1 | 146 | | -0.207572 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005158 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005156 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.004688 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005987 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006089 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006585 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.007646 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.008669 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.005450 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.006157 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.005217 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.006031 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006619 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007580 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005286 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.005899 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008086 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.009376 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005881 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006776 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | -0.005217 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005158 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005156 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.004688 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005987 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006089 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006585 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.007646 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.008669 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005450 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006157 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005217 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006031 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006619 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007580 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005286 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005899 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008086 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009376 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005881 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006776 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005217 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005874 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012573 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010513 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017619 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008667 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011523 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006020 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007559 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006196 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007059 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006435 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012510 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.005752 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008571 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005861 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005523 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010009 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.011627 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.004715 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.012437 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010073 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010008 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.008269 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012655 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013722 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005718 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006674 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007454 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008729 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004890 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005831 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.004675 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.011627 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.004715 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012310 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.010565 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.005619 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.009597 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005095 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009818 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009664 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005807 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006476 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.012437 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010073 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010565 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.005619 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008156 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005840 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005777 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010008 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008269 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.009597 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005095 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005840 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006509 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012655 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013722 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009818 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009664 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005777 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005718 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006674 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007454 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008729 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005807 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006476 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004890 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005831 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004675 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.005874 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012573 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010513 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017619 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.008667 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011523 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006020 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007559 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006196 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007059 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006435 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012510 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005752 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008571 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005861 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005523 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.004931 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004931 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004931 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.004931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.004653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5514 % Double Excitation Contribution (+/-): 0.3290 % / 1.1196 % ||T1||/||T2|| : 8.2482 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 | | -0.533861 | | 2 2 | 2 1 | 114 | | -0.380514 | | 3 3 | 1 1 | 144 | | 0.533861 | | 3 3 | 2 1 | 145 | | 0.380514 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.005494 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005500 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.004851 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006319 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006146 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007214 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.007798 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.009204 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005076 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006217 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.005416 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006418 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006797 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008007 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005004 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005915 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008338 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009880 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.005598 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006740 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005467 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005494 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005500 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.004851 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006319 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006146 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007214 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.007798 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.009204 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005076 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006217 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.005416 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.006418 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006797 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008007 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005004 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005915 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008338 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009880 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005598 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006740 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005467 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006481 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.013586 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011282 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018687 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.009136 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012144 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006333 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007940 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006510 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007339 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006591 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012601 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005703 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008538 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005809 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005188 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.012008 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013771 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.009475 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014834 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.007626 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012068 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012402 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015615 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.005870 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.007145 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007618 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009469 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.005161 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006160 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004915 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013771 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.014012 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005061 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011914 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010828 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008336 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011363 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005411 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006901 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.009475 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.014834 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005061 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011914 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.008671 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.006321 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006113 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.007626 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012068 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010828 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.006321 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007005 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012402 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015615 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008336 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011363 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006113 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005870 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007145 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007618 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009469 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005411 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006901 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.005161 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006160 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004915 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006481 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013586 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011282 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018687 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009136 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012144 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006333 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007940 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006510 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007339 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006591 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012601 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005703 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008538 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005809 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005188 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.005168 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005105 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005105 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004814 ******************************************************************************* -------------------------- 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 0.2711653941 7.3787857220 2 0.3441047638 9.3635669351 3 0.3506115278 9.5406249908 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.005573988827322 @@ 2 2 -106.932634619120577 @@ 2 3 -106.926127855099750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2341 % Double Excitation Contribution : 4.7659 % ||T1||/||T2|| : 4.4702 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 | | 0.796663 | | 1 2 | 2 1 | 64 | | -0.231357 | | 1 2 | 3 1 | 65 | | 0.429661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.047706 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.057760 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.044885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4840 % Double Excitation Contribution : 4.5160 % ||T1||/||T2|| : 4.5982 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 | | 0.758789 | | 2 1 | 2 2 | 33 | | 0.522778 | | 2 1 | 3 2 | 34 | | -0.234067 | | 2 1 | 4 2 | 35 | | -0.197330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044817 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3812 % Double Excitation Contribution : 4.6188 % ||T1||/||T2|| : 4.5443 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 | | 0.204212 | | 1 2 | 2 1 | 64 | | 0.802246 | | 1 2 | 3 1 | 65 | | 0.210168 | | 1 2 | 4 1 | 66 | | 0.341302 | | 1 2 | 7 1 | 69 | | -0.277190 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.049539 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.058488 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 ******************************************************************************* -------------------------- 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 0.2683340694 7.3017414592 2 0.3417906409 9.3005964489 3 0.3473554539 9.4520227132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.008405313471698 @@ 2 2 -106.934948741977621 @@ 2 3 -106.929383928988969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4438 % Double Excitation Contribution (+/-): 0.3884 % / 1.1678 % ||T1||/||T2|| : 7.9537 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 | | 0.794850 | | 1 2 | 2 1 | 64 | | -0.251666 | | 1 2 | 3 1 | 65 | | 0.434064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4537 % Double Excitation Contribution (+/-): 0.4369 % / 1.1095 % ||T1||/||T2|| : 7.9793 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 | | 0.754685 | | 2 1 | 2 2 | 33 | | 0.538609 | | 2 1 | 3 2 | 34 | | -0.248953 | | 2 1 | 4 2 | 35 | | -0.213987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005181 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006643 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006591 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008776 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005937 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007483 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005582 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010473 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007535 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006410 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012763 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013577 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018015 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.010831 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014575 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.018012 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.022057 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.008219 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009507 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011180 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013377 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.005756 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006744 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007904 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010220 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005665 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005917 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005206 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006915 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007282 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008366 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011464 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013220 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015579 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018089 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012535 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014626 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018190 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021885 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008296 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009523 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011133 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013311 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005690 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006715 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007725 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010138 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005630 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005921 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005102 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006904 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008400 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.005488 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.011165 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008374 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.005543 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010818 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013135 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007231 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007685 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008996 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.007396 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012223 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006513 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011190 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.012245 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015487 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.005641 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007994 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009618 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.005325 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006035 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005621 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005572 | | 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | -0.005002 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.006213 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006613 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007326 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.012724 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.007305 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.016407 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.012316 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.006799 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.006717 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014903 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019005 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.009194 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.005997 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.005428 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007319 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005928 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007442 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005099 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005962 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008377 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009752 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010575 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012482 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.009635 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.011192 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012624 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.015310 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.005754 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007954 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009500 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005655 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007328 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005287 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | 0.005025 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007064 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005178 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010496 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.005154 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005703 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005773 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005589 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.3810 % / 1.1442 % ||T1||/||T2|| : 8.0352 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 | | 0.254090 | | 1 2 | 2 1 | 64 | | 0.782343 | | 1 2 | 3 1 | 65 | | 0.208406 | | 1 2 | 4 1 | 66 | | 0.362922 | | 1 2 | 7 1 | 69 | | -0.304297 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 ******************************************************************************* -------------------------- 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 0.2711653941 7.3787857220 2 0.3441047638 9.3635669351 3 0.3506115278 9.5406249908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.005573988827308 @@ 3 2 -106.932634619120563 @@ 3 3 -106.926127855099736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2341 % Double Excitation Contribution : 4.7659 % ||T1||/||T2|| : 4.4702 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 | | 0.796663 | | 1 3 | 2 1 | 80 | | -0.231357 | | 1 3 | 3 1 | 81 | | 0.429661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.044885 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.047706 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.057760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4840 % Double Excitation Contribution : 4.5160 % ||T1||/||T2|| : 4.5982 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 | | 0.758789 | | 3 1 | 2 2 | 33 | | 0.522778 | | 3 1 | 3 2 | 34 | | -0.234067 | | 3 1 | 4 2 | 35 | | -0.197330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043921 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3812 % Double Excitation Contribution : 4.6188 % ||T1||/||T2|| : 4.5443 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 | | 0.204212 | | 1 3 | 2 1 | 80 | | 0.802246 | | 1 3 | 3 1 | 81 | | 0.210168 | | 1 3 | 4 1 | 82 | | 0.341302 | | 1 3 | 7 1 | 85 | | -0.277190 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045331 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.049539 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.058488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 ******************************************************************************* -------------------------- 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 0.2683340694 7.3017414592 2 0.3417906409 9.3005964489 3 0.3473554539 9.4520227132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.008405313471684 @@ 3 2 -106.934948741977621 @@ 3 3 -106.929383928988969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4438 % Double Excitation Contribution (+/-): 0.3884 % / 1.1678 % ||T1||/||T2|| : 7.9537 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 | | 0.794850 | | 1 3 | 2 1 | 80 | | -0.251666 | | 1 3 | 3 1 | 81 | | 0.434064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4537 % Double Excitation Contribution (+/-): 0.4369 % / 1.1095 % ||T1||/||T2|| : 7.9793 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 | | 0.754685 | | 3 1 | 2 2 | 33 | | 0.538609 | | 3 1 | 3 2 | 34 | | -0.248953 | | 3 1 | 4 2 | 35 | | -0.213987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005178 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006643 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006591 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008776 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005937 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.007483 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.005582 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010473 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008366 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013220 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018089 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.014626 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021885 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009523 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013311 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.006715 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010138 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005921 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006904 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007535 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006410 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012763 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013577 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018015 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.010831 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.014575 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018012 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.022057 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.008219 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009507 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011180 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013377 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005756 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.006744 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007904 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010220 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005665 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005917 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005206 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006915 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008400 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.005488 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.011165 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008374 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.005543 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010818 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013135 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.007231 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005962 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009752 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012482 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011192 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.015310 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.005754 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009500 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.005325 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006035 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005572 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005621 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006613 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007328 | | 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | -0.005002 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.006213 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005181 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007326 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.012724 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.007305 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.016407 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.012316 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.006799 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.006717 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014903 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019005 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.009194 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010496 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.005154 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005703 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.005997 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.005428 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007319 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008996 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.007396 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012223 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006513 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.011190 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.012245 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.015487 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.005641 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007994 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009618 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005928 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007442 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005773 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006922 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005287 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | 0.005025 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007064 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018190 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.008296 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011133 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005690 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007725 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005630 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005102 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005099 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008377 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010575 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.009635 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012624 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007954 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005655 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007282 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011464 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015579 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.012535 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4748 % Double Excitation Contribution (+/-): 0.3810 % / 1.1442 % ||T1||/||T2|| : 8.0352 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 | | 0.254090 | | 1 3 | 2 1 | 80 | | 0.782343 | | 1 3 | 3 1 | 81 | | 0.208406 | | 1 3 | 4 1 | 82 | | 0.362922 | | 1 3 | 7 1 | 85 | | -0.304297 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024700 ******************************************************************************* -------------------------- 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 0.3338627152 9.0848666161 2 0.3351876953 9.1209211584 3 0.4068211961 11.0701678718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.942876667699053 @@ 4 2 -106.941551687607600 @@ 4 3 -106.869918186780481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2069 % Double Excitation Contribution : 4.7931 % ||T1||/||T2|| : 4.4568 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 | | 0.540009 | | 2 3 | 2 1 | 65 | | 0.367185 | | 3 2 | 1 1 | 33 | | 0.540009 | | 3 2 | 2 1 | 34 | | 0.367184 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010455 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010388 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010388 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010455 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009131 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009255 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019941 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009181 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011023 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012107 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017895 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022164 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019624 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.008896 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010768 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011847 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.009048 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011114 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011126 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012776 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015996 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.024431 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032694 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026946 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038977 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009336 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018582 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024809 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012837 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015947 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013158 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009339 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026230 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011178 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016912 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.008785 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011002 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011041 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015752 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018376 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016738 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009471 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009962 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014555 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.008910 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.018561 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.012951 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016138 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013852 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020555 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026913 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021888 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031085 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014375 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019105 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009734 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012588 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009975 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.011870 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011318 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012903 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021092 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013230 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008855 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014555 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.008910 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.018561 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015996 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.024431 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032694 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026946 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038977 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.009336 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.018582 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024809 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012837 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015947 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013158 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009339 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.011870 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011318 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.012903 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017895 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.022164 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.019624 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026230 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011178 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016912 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.008785 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011002 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.012951 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016138 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019942 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.009181 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.011023 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011041 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009471 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009962 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009131 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009255 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011114 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011126 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012777 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013852 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020555 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026913 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021888 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.031085 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014375 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019105 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009734 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012588 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009975 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015752 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.018376 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016738 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021092 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013230 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008855 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012107 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.008896 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.010768 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011847 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.009048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.008757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 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 | | -0.542553 | | 2 3 | 2 1 | 65 | | -0.365746 | | 3 2 | 1 1 | 33 | | 0.542553 | | 3 2 | 2 1 | 34 | | 0.365746 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010522 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010522 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010522 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010522 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009151 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009265 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020038 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009230 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011080 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015225 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.020759 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.018585 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.008887 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011073 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011156 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011162 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012828 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013714 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022933 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032053 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026433 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038846 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.009240 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018631 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024779 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012829 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015934 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013175 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009334 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025630 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011065 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016628 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.008647 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010825 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010694 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015225 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018012 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.016345 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.008887 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009705 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014643 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.008952 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.018656 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013023 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008613 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016216 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013714 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020401 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.026842 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021841 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031174 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014484 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019198 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009793 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012678 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010046 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.008683 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.011834 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011287 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012860 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020924 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013168 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008888 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014643 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.008952 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018656 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.013714 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022933 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032053 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.026433 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038846 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.009240 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018631 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024779 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012829 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015934 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013175 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009334 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.008683 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.011834 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011287 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012860 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015225 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020759 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018585 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025630 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011065 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016628 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.008647 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010825 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.013023 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.008613 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016216 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020038 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.009230 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011080 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010694 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.008887 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009705 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.009151 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009265 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011156 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011162 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012828 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.013714 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020401 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026842 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.021841 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031174 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014484 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019198 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.009793 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012678 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010046 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015225 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018012 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.016345 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020924 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013168 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008888 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.008887 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.008543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3422 % Double Excitation Contribution : 4.6578 % ||T1||/||T2|| : 4.5243 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 | | -0.407192 | | 2 3 | 2 1 | 65 | | 0.516765 | | 2 3 | 4 1 | 67 | | -0.199119 | | 3 2 | 1 1 | 33 | | -0.407230 | | 3 2 | 2 1 | 34 | | 0.516814 | | 3 2 | 4 1 | 36 | | -0.199139 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.010018 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009956 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009955 | | 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.010017 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015717 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.008671 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008858 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.010493 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010738 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012189 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012592 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024632 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030574 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026728 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.011061 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011823 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013794 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | -0.009255 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010775 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.008861 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.008685 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009886 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011976 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016143 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.024748 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.018650 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029587 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015387 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018714 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.009667 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011938 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010611 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.037092 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009624 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017170 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023869 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012371 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015349 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012389 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | -0.009017 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009846 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021278 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024825 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.022205 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.010743 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011140 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012175 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.014727 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.010401 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.011950 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.010253 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012459 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.020217 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014166 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023327 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012394 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014206 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009249 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013424 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.008823 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017515 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012139 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015759 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018938 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.009358 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | 0.010840 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029493 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.012991 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018497 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009439 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012161 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009349 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011353 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012173 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.014725 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011975 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016141 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.024745 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.018649 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029584 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015385 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018712 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.009667 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011936 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010610 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013422 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.008822 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017513 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012138 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015758 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018936 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.009357 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024630 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.030571 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026725 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.037089 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.009623 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017168 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023867 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012370 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015347 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012388 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | -0.009017 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.010400 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011949 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.015715 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.008670 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008857 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.010492 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010737 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | 0.010839 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009844 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010774 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.008860 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.010742 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011139 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.008685 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009885 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.010252 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012458 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.020216 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014164 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023324 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.012393 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014205 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009248 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012188 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021276 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024823 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022203 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029491 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.012989 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018495 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009439 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012160 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009348 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012590 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011352 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.011060 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011822 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013793 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | -0.009254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.008633 ******************************************************************************* -------------------------- 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 0.3303808349 8.9901198347 2 0.3347185453 9.1081549374 3 0.4056314681 11.0377937250 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.946358547955583 @@ 4 2 -106.942020837612120 @@ 4 3 -106.871107914819902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5514 % Double Excitation Contribution (+/-): 0.3290 % / 1.1196 % ||T1||/||T2|| : 8.2481 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 | | 0.533847 | | 2 3 | 2 1 | 65 | | 0.380529 | | 3 2 | 1 1 | 33 | | 0.533848 | | 3 2 | 2 1 | 34 | | 0.380529 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005104 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005167 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005167 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005104 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008338 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009880 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005466 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007724 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010698 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009513 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.004833 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006240 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005494 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005500 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.004851 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006320 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006673 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.011177 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015687 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012960 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019119 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009184 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012226 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006339 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007887 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006502 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013349 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005827 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008691 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005713 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006289 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005062 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008557 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007909 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.005061 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006146 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007214 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.007797 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009203 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005416 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006417 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006798 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008007 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005333 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009072 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009475 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012734 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007626 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010388 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012402 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015181 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005870 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007096 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007617 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009386 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005161 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006211 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004921 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005076 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006218 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005004 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005915 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005597 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006741 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008336 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010618 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005410 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006750 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006146 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007214 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.007797 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.009203 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006673 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011177 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015687 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012960 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019119 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009184 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012226 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006339 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007887 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006502 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.005076 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.006218 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005004 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005915 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005597 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006741 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007724 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010698 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009513 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013349 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005827 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008691 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005713 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.005416 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006417 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006798 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008007 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008338 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009880 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005466 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009475 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005062 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.005061 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007626 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005870 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005410 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005494 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005500 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.004851 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006320 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005333 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009072 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012734 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010388 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015181 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007096 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009386 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006211 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004921 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006289 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008557 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007909 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010618 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006750 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.004833 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006240 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012402 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008336 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4739 % Double Excitation Contribution (+/-): 0.3427 % / 1.1834 % ||T1||/||T2|| : 8.0328 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 | | -0.549572 | | 2 3 | 2 1 | 65 | | -0.372247 | | 3 2 | 1 1 | 33 | | 0.549572 | | 3 2 | 2 1 | 34 | | 0.372247 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005281 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005281 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005281 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005281 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008569 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010151 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005611 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006003 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008872 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011123 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009804 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005287 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006001 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005653 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005661 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.004994 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006497 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008058 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012329 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016564 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013656 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019822 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009478 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012639 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006547 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008141 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006712 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013278 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.005710 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008584 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005626 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006380 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005197 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008492 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007914 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006306 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007416 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.008014 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009456 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005554 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006597 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006973 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008218 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005581 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009464 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.010065 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013208 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008092 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010747 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013083 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015625 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006100 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007282 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007981 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009629 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005432 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006350 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005047 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006044 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.005757 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005444 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006553 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008529 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010390 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005492 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006575 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006306 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007416 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008014 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009456 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008058 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012329 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.016564 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013656 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019822 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009478 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012639 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006547 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008141 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006712 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006044 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005757 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005444 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006553 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008872 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011123 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009804 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013278 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.005710 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008584 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005626 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.005554 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006597 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006973 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008218 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008569 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010151 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005611 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010065 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005197 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008092 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006100 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007981 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005492 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005653 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005661 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.004994 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006497 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005581 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009464 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.013208 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010747 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015625 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007282 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009629 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006350 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005047 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006380 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008492 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007914 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010390 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006575 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006003 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005287 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006001 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013083 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008529 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.3833 % / 1.1660 % ||T1||/||T2|| : 7.9713 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 | | -0.433156 | | 2 3 | 2 1 | 65 | | 0.506717 | | 2 3 | 4 1 | 67 | | -0.204944 | | 3 2 | 1 1 | 33 | | -0.433170 | | 3 2 | 2 1 | 34 | | 0.506737 | | 3 2 | 4 1 | 36 | | -0.204951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007103 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008330 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005154 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005259 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005981 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007675 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010106 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014932 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012211 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005611 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006889 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005251 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005428 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009822 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013179 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.010491 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015824 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008119 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009995 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005155 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006354 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005628 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018019 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008468 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011614 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006042 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007519 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.006064 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006743 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008007 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009999 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012116 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005436 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009834 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005486 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005545 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006427 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.006758 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.007798 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005502 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005397 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006352 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011457 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008153 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009569 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010774 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008615 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008231 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010804 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012522 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.005569 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006517 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006277 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007617 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005650 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006611 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007190 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008621 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005030 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005971 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006528 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007749 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007780 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009311 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | -0.005330 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011586 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014263 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.005259 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006431 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007201 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008967 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005941 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005545 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006426 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.006758 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.007798 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005428 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009822 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013178 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010490 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015823 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008118 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009995 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005155 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006354 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005628 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005650 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006611 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007189 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008620 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005030 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005971 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006528 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007749 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007780 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009310 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010106 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014931 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012211 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018018 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008468 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011613 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006042 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007518 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.006064 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.005502 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005397 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006352 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007102 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008330 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005154 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005259 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | -0.005329 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011457 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006743 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009568 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009998 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008614 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005436 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005486 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.005569 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005259 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006277 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007201 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005251 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008153 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010773 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008230 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012522 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006517 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007617 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005981 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008006 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012116 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009833 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006431 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008967 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005941 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007675 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005610 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006889 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010804 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004979 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 : -107.2767393828777358 Iter. 1: Coupled cluster CC3 energy : -107.2871006263575282 Iter. 2: Coupled cluster CC3 energy : -107.2865377149041137 Iter. 3: Coupled cluster CC3 energy : -107.2866352006477939 Iter. 4: Coupled cluster CC3 energy : -107.2867005931664295 Iter. 5: Coupled cluster CC3 energy : -107.2867050985701525 Iter. 6: Coupled cluster CC3 energy : -107.2866990758474941 Iter. 7: Coupled cluster CC3 energy : -107.2866995471987366 Iter. 8: Coupled cluster CC3 energy : -107.2867000871520560 Iter. 9: Coupled cluster CC3 energy : -107.2866999249100104 Iter. 10: Coupled cluster CC3 energy : -107.2866999713625518 Iter. 11: Coupled cluster CC3 energy : -107.2866999796838314 CC3 energy converged to within 0.10D-07 is -107.286699979684 Final 2-norm of the CC vector function: 8.24042275D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total RSTAR energy: -107.2767393829 Total CC3 energy: -107.2866999797 +--------------------------------------------+ ! 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= 0.349513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2753752667 7.4933421844 2 0.3331249812 9.0647918547 3 0.3462134843 9.4209481411 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.011324712971003 @@ 1 2 -106.953574998435528 @@ 1 3 -106.940486495340920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2305 % Double Excitation Contribution : 8.7695 % ||T1||/||T2|| : 3.2254 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 | | 0.775923 | | 1 1 | 2 2 | 58 | | -0.220293 | | 1 1 | 3 2 | 59 | | 0.429641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.066201 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065691 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.066201 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.191029 Printed all double excitations greater than 0.059227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2582 % Double Excitation Contribution : 7.7418 % ||T1||/||T2|| : 3.4521 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 | | 0.531162 | | 2 2 | 2 1 | 114 | | 0.362232 | | 3 3 | 1 1 | 144 | | -0.531162 | | 3 3 | 2 1 | 145 | | -0.362232 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011339 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012670 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012472 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013016 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014360 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024321 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014236 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013717 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027338 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.017034 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017837 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020352 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014101 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023503 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015077 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011339 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012670 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012472 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013016 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014360 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024321 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014236 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013717 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027338 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.017034 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017837 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020352 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014101 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023503 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015077 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024267 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053103 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054130 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043746 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050829 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012974 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021326 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028554 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013961 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016680 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012734 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.025007 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040451 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035479 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034509 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012259 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019624 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011551 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012854 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019323 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015972 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012168 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019223 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.037053 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.029105 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040946 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017294 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022335 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013333 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019223 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018922 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015972 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026141 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015084 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.037053 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018922 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.029105 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015972 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040946 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026141 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017294 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022335 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015084 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013333 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024267 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053103 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.054130 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043746 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050829 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012974 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021326 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028554 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013961 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016680 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012734 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.025007 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040451 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035479 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034509 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012259 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019624 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011551 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012854 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019323 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015972 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012168 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.011130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1080 % Double Excitation Contribution : 8.8920 % ||T1||/||T2|| : 3.2009 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 | | 0.577657 | | 2 2 | 2 1 | 114 | | 0.305874 | | 3 3 | 1 1 | 144 | | 0.577657 | | 3 3 | 2 1 | 145 | | 0.305874 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012173 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012033 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.013595 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013437 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013950 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014462 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024516 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.015049 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.029310 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013460 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.019144 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012138 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.021799 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.025361 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012247 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012173 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012033 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013595 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013437 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013950 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014462 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.024516 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015049 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.029310 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013460 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.019144 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012138 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021799 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.025361 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012247 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026892 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055093 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.056685 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045437 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.054149 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.013459 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023270 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030573 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014971 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017837 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013858 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.021933 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.032627 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.028509 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027531 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015827 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.049910 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.050256 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.050395 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.039672 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.045230 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.018637 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.024002 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013960 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.050256 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.039718 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.028341 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024941 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.022399 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012178 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.050395 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.028341 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.012743 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.039672 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024941 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.045230 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022399 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018637 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.024002 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012178 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013960 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026892 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.055093 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056685 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.045437 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.054149 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.013459 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023270 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030573 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014971 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017837 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013858 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.021933 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.032627 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028509 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027531 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015827 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.012060 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012060 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012060 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.012060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190901 Printed all double excitations greater than 0.011928 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= 0.346213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275385 7.493613 2 0.333127 9.064854 3 0.346223 9.421205 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.940477060407360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2423 % Double Excitation Contribution : 8.7577 % ||T1||/||T2|| : 3.2278 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 | | 0.775985 | | 1 1 | 2 2 | 58 | | -0.220305 | | 1 1 | 3 2 | 59 | | 0.429662 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.066133 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065654 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.066133 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2654 % Double Excitation Contribution : 7.7346 % ||T1||/||T2|| : 3.4538 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 | | 0.531203 | | 2 2 | 2 1 | 114 | | 0.362223 | | 3 3 | 1 1 | 144 | | -0.531203 | | 3 3 | 2 1 | 145 | | -0.362223 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011335 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012666 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012468 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013013 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014348 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024301 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014224 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013706 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027322 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.017025 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017828 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020345 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014096 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023498 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015073 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011335 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012666 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012468 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013013 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014348 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024301 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014224 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013706 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027322 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.017025 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017828 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020345 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014096 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023498 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015073 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024243 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053057 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054094 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043720 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050810 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012970 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021321 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028549 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013960 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016680 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012735 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024988 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040432 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035460 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034498 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012257 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019620 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011550 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012852 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019320 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015970 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012167 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019204 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.037021 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.029083 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040928 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017288 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022329 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013332 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019204 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018906 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015960 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026130 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015080 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.037021 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018906 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.029083 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015960 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040928 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026130 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017288 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022329 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015080 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013332 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024243 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053057 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.054094 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043720 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050810 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012970 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021321 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028549 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013960 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016680 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012735 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024988 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040432 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035460 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034498 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012257 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019620 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011550 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012852 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019320 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015970 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012167 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.011124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1193 % Double Excitation Contribution : 8.8807 % ||T1||/||T2|| : 3.2032 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 | | 0.577698 | | 2 2 | 2 1 | 114 | | 0.305892 | | 3 3 | 1 1 | 144 | | 0.577698 | | 3 3 | 2 1 | 145 | | 0.305892 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012168 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.012029 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.013591 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013434 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013948 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014447 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024491 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.015035 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.029289 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.013452 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.019133 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012133 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.021789 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.025354 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012244 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012168 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.012029 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013591 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013434 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.013948 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.014447 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.024491 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.015035 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.029289 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.013452 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.019133 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012133 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.021789 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.025354 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012244 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026862 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055039 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.056639 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045405 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.054127 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.013454 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.023263 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030568 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014970 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017836 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013858 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.021913 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.032603 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.028489 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027521 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015825 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.049847 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.050201 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.050348 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.039640 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.045207 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.018631 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023997 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013960 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.050201 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.039678 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.028317 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024921 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.022388 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012176 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.050348 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.028317 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.012734 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.039640 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024921 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.045207 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.022388 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.018631 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023997 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012176 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013960 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026862 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.055039 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056639 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.045405 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.054127 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.013454 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.023263 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030568 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014970 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017836 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013858 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.021913 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.032603 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028489 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027521 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015825 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.012058 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012058 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012058 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.012058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190913 Printed all double excitations greater than 0.011920 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= 0.333127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275410 7.494293 2 0.333129 9.064891 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.953571359231162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2893 % Double Excitation Contribution : 8.7107 % ||T1||/||T2|| : 3.2373 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 | | 0.776193 | | 1 1 | 2 2 | 58 | | -0.220362 | | 1 1 | 3 2 | 59 | | 0.429760 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.065823 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065503 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.065823 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2938 % Double Excitation Contribution : 7.7062 % ||T1||/||T2|| : 3.4607 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 | | 0.531320 | | 2 2 | 2 1 | 114 | | 0.362242 | | 3 3 | 1 1 | 144 | | -0.531320 | | 3 3 | 2 1 | 145 | | -0.362242 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.011322 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012661 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.012466 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.013020 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.014286 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.024206 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.014169 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013665 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.027252 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.016982 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.017793 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020322 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.014079 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.023485 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015061 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011322 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.012661 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.012466 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.013020 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.014286 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.024206 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.014169 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.013665 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.027252 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.016982 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.017793 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020322 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.014079 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023485 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015061 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024148 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052875 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053946 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.043610 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050742 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012948 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.021312 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028537 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013960 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016684 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012745 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024915 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.040332 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.035386 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.034453 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012252 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.019609 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011550 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012834 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019288 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.015962 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.012157 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019118 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.036880 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.028986 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.040849 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017276 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022314 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013334 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019118 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018836 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.015912 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.026078 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.015067 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.036880 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.018836 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.028986 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.015912 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.040849 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.026078 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.017276 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022314 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.015067 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013334 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.024148 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052875 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.053946 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.043610 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.050742 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012948 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.021312 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028537 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013960 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016684 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012745 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024915 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.040332 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.035386 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.034453 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012252 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.019609 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011550 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012834 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019288 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.015962 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.012157 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011151 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.011104 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275549 7.498067 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275549 7.498076 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.011150746964418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4826 % Double Excitation Contribution : 8.5174 % ||T1||/||T2|| : 3.2773 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 | | 0.776909 | | 1 1 | 2 2 | 58 | | -0.220842 | | 1 1 | 3 2 | 59 | | 0.430113 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.064560 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.064853 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.064560 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.064853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.191293 Printed all double excitations greater than 0.058369 -------------------------- 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= 0.330381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740028675 7.4559973016 2 0.3252079801 8.8493592958 3 0.3304269666 8.9913751416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.012697112206055 @@ 1 2 -106.961491999540399 @@ 1 3 -106.956273013080235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5190 % Double Excitation Contribution (+/-): 1.2266 % / 2.2545 % ||T1||/||T2|| : 5.2656 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 | | 0.789886 | | 1 1 | 2 2 | 58 | | -0.231419 | | 1 1 | 3 2 | 59 | | 0.441280 | | 1 1 | 6 2 | 62 | | 0.199156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007708 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008867 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008760 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010663 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009359 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011509 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012262 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021458 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012461 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024348 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017481 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010742 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007659 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020206 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023255 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012115 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011606 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012906 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009483 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011474 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012697 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007514 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016698 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018227 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025248 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027765 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030353 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033518 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025293 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028034 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028720 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033343 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008064 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008599 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009689 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011122 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015104 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017567 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008269 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009241 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012128 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007678 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008041 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009518 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007521 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007920 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009599 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008880 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009931 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013735 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015461 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016040 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018013 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014364 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016123 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015536 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018247 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008510 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009917 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007636 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007857 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016698 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018227 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025248 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027765 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030353 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033518 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025293 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028034 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028720 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033343 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008064 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008599 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009689 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011122 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015104 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017567 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008269 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009241 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012128 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007678 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008041 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009518 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007521 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007920 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009599 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008880 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009931 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013735 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015461 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016040 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018013 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014364 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016123 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015536 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018247 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008510 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009917 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007636 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.007463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5959 % Double Excitation Contribution (+/-): 1.0173 % / 1.3868 % ||T1||/||T2|| : 6.3715 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 | | 0.512141 | | 2 2 | 2 1 | 114 | | 0.383754 | | 2 2 | 3 1 | 115 | | -0.201369 | | 3 3 | 1 1 | 144 | | 0.512141 | | 3 3 | 2 1 | 145 | | 0.383754 | | 3 3 | 3 1 | 146 | | -0.201369 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006611 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006659 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010770 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011100 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007233 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006756 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006254 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006524 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011930 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012903 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008052 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008741 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007552 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008396 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009683 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006713 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007291 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009926 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011214 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006994 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007865 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006611 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006659 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010770 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011100 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007233 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006756 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006254 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006524 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011930 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012903 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008052 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008741 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007552 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008396 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009683 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006713 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007291 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009926 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011214 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006994 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007865 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009443 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019021 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015420 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022891 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010237 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013396 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006655 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008046 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010363 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009026 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015841 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006589 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009797 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006217 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006607 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020075 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021994 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008502 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021597 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016869 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016979 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013372 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018164 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019151 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007030 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008178 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009191 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010559 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021994 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008502 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021722 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017223 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009085 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015140 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007819 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013357 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013103 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006940 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007691 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021597 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016869 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017223 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009085 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011789 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008427 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006975 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016979 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013372 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015140 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007819 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008427 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009105 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018164 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019151 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013357 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013103 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006975 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007030 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008178 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009191 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010559 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006940 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007691 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009443 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019021 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015420 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022891 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010237 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013396 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006655 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008046 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010363 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009026 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015841 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006589 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009797 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006217 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.006202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4221 % Double Excitation Contribution (+/-): 0.6248 % / 1.9531 % ||T1||/||T2|| : 6.1474 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 | | -0.532774 | | 2 2 | 2 1 | 114 | | -0.377516 | | 3 3 | 1 1 | 144 | | 0.532774 | | 3 3 | 2 1 | 145 | | 0.377516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006524 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006680 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007142 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010921 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012073 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006607 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007309 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006850 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.012225 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013631 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007661 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008849 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007838 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008897 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008960 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010185 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006427 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007340 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010206 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011767 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006704 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007859 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006524 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006680 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007142 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010921 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012073 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006607 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007309 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006850 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012225 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013631 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007661 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008849 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007838 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008897 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008960 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010185 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006427 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007340 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010206 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011767 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006704 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007859 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010307 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020404 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016440 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024162 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010737 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014053 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006968 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008416 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010767 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009252 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.016015 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006556 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009802 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022266 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008670 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024250 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016750 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024162 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013021 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019229 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018033 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021361 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007329 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008575 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009423 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011326 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008670 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024250 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.023240 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008678 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.018421 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007402 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016241 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011841 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014905 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006625 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008070 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016750 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024162 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008678 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.018421 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011987 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008760 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007173 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013021 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019229 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007402 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016241 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008760 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009408 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018033 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021361 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011841 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014905 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007173 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007329 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008575 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009423 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011326 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006625 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008070 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010307 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020404 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016440 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024162 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010737 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014053 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006968 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008416 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010767 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009252 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016015 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006556 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006422 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= 0.330427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274003 7.456013 2 0.325208 8.849370 3 0.330427 8.991386 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.956272614728732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5190 % Double Excitation Contribution (+/-): 1.2266 % / 2.2545 % ||T1||/||T2|| : 5.2656 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 | | 0.789886 | | 1 1 | 2 2 | 58 | | -0.231419 | | 1 1 | 3 2 | 59 | | 0.441280 | | 1 1 | 6 2 | 62 | | 0.199156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007708 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008867 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008760 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010663 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009359 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011509 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012262 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021458 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012461 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024348 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017481 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010742 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007659 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020206 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023255 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012115 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011606 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012906 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009483 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011474 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012697 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007514 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016698 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018227 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025248 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027765 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030353 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033518 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025293 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028034 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028720 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033343 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008064 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008599 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009689 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011122 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015104 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017567 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008269 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009241 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012128 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007678 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008041 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009518 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007521 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007920 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009599 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008880 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009931 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013735 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015461 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016040 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.018013 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014364 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016123 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015536 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018247 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008510 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009917 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007636 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007857 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016698 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018227 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025248 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027765 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030353 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033518 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025293 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028034 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028720 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033343 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008064 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008599 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009689 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011122 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015104 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017567 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008269 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009241 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012128 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007678 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008041 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009518 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007521 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007920 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009599 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008880 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009931 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013735 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015461 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016040 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.018013 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014364 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016123 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015536 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018247 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008510 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009917 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007636 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.007463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5959 % Double Excitation Contribution (+/-): 1.0173 % / 1.3868 % ||T1||/||T2|| : 6.3715 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 | | 0.512141 | | 2 2 | 2 1 | 114 | | 0.383754 | | 2 2 | 3 1 | 115 | | -0.201369 | | 3 3 | 1 1 | 144 | | 0.512141 | | 3 3 | 2 1 | 145 | | 0.383754 | | 3 3 | 3 1 | 146 | | -0.201369 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006611 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006659 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010770 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011100 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007233 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006756 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006254 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006524 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011930 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012903 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008052 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008741 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007552 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008396 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009683 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006713 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007291 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009926 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011214 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006994 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007865 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006611 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006659 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010770 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011100 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007233 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006756 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006254 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006524 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011930 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012903 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008052 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008741 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007552 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008396 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009683 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006713 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007291 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009926 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011214 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006994 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007865 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009443 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019021 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015420 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022891 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010237 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013396 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006655 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008046 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010363 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009026 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015841 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006589 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009797 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006217 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006607 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020075 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021994 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008502 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021597 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016869 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016979 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013372 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018164 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019151 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007030 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008178 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009191 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010559 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021994 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008502 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021722 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017223 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009085 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015140 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007819 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013357 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013103 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006940 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007691 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021597 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016869 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017223 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009085 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011789 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008427 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006975 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016979 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013372 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015140 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007819 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008427 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009105 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018164 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019151 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013357 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013103 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006975 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007030 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008178 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009191 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010559 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006940 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007691 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009443 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019021 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015420 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022891 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010237 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013396 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006655 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008046 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010363 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009026 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015841 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006589 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009797 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006217 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.006202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4221 % Double Excitation Contribution (+/-): 0.6248 % / 1.9531 % ||T1||/||T2|| : 6.1474 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 | | -0.532774 | | 2 2 | 2 1 | 114 | | -0.377516 | | 3 3 | 1 1 | 144 | | 0.532774 | | 3 3 | 2 1 | 145 | | 0.377516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006524 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006680 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007142 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.010921 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012073 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006607 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007309 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006850 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.012225 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.013631 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007661 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008849 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007838 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008897 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008960 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010185 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006427 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007340 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010206 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011767 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006704 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007859 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006524 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006680 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007142 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010921 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012073 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006607 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007309 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006850 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012225 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013631 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007661 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008849 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007838 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008897 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008960 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010185 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006427 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007340 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010206 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011767 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006704 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007859 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010307 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020404 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016440 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024162 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.010737 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014053 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006968 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008416 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010767 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009252 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.016015 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006556 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009802 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022266 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008670 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024250 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.016750 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024162 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013021 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019229 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018033 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021361 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.007329 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.008575 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009423 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011326 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008670 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024250 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.023240 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008678 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.018421 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007402 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016241 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011841 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014905 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006625 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008070 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.016750 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.024162 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008678 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.018421 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.011987 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008760 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007173 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013021 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019229 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007402 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016241 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008760 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009408 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018033 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021361 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011841 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014905 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007173 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007329 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008575 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009423 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011326 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006625 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008070 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010307 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.020404 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016440 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024162 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010737 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014053 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006968 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008416 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010767 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009252 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016015 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006556 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006422 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= 0.325208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274023 7.456534 2 0.325209 8.849389 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.961490890200324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5275 % Double Excitation Contribution (+/-): 1.2231 % / 2.2494 % ||T1||/||T2|| : 5.2723 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 | | 0.789935 | | 1 1 | 2 2 | 58 | | -0.231405 | | 1 1 | 3 2 | 59 | | 0.441289 | | 1 1 | 6 2 | 62 | | 0.199162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007703 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008859 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008754 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010657 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009354 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011506 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012241 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021418 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012442 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024322 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017463 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010731 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007655 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020192 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023244 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012109 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011336 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011589 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012893 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009473 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011467 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012692 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007511 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016657 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018183 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.025193 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027707 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.030296 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.033460 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025251 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027991 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028690 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033311 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.008055 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008592 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009683 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011115 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015096 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017559 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008267 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009240 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012126 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007664 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.008027 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009502 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007509 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007912 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009589 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008861 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009910 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013708 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015432 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.016014 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017985 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014342 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.016100 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015521 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018231 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008505 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009912 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007626 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007851 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016657 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018183 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.025193 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027707 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.030296 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.033460 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025251 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027991 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028690 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033311 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.008055 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008592 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009683 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011115 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015096 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017559 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008267 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009240 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012126 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007664 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.008027 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009502 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007509 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007912 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009589 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008861 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009910 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013708 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015432 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.016014 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017985 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014342 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.016100 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015521 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018231 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008505 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009912 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007626 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.007454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5998 % Double Excitation Contribution (+/-): 1.0152 % / 1.3850 % ||T1||/||T2|| : 6.3768 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 | | 0.512167 | | 2 2 | 2 1 | 114 | | 0.383756 | | 2 2 | 3 1 | 115 | | -0.201366 | | 3 3 | 1 1 | 144 | | 0.512167 | | 3 3 | 2 1 | 145 | | 0.383756 | | 3 3 | 3 1 | 146 | | -0.201366 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006205 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006599 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006649 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010751 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011083 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007224 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006748 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006245 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006515 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.011916 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012890 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008045 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.008734 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007544 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008389 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008723 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009677 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006710 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007288 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009922 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011209 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006991 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007864 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006205 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006599 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006649 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010751 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011083 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007224 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006748 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006245 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006515 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.011916 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.012890 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008045 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008734 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007544 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008389 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008723 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009677 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006710 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007288 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009922 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011209 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006991 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007864 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009429 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018994 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015403 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022878 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010233 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013392 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006653 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008045 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010352 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009019 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015832 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.006587 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009795 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006216 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006604 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020035 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021957 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008487 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021564 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016843 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016959 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013356 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018149 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019137 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007026 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008174 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009188 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010556 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006336 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021957 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008487 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021692 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.017204 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.009073 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015125 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007811 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013349 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013095 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006938 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007689 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.021564 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016843 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.017204 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.009073 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011780 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008421 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006972 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016959 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013356 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015125 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007811 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008421 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009097 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018149 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019137 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013349 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013095 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006972 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007026 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008174 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009188 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010556 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006938 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007689 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006336 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009429 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018994 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015403 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022878 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010233 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013392 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006653 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008045 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010352 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009019 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015832 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006587 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009795 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006216 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006197 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274123 7.459256 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274124 7.459288 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.012576168092295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6105 % Double Excitation Contribution (+/-): 1.1863 % / 2.2032 % ||T1||/||T2|| : 5.3388 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 | | 0.790173 | | 1 1 | 2 2 | 58 | | -0.231615 | | 1 1 | 3 2 | 59 | | 0.441424 | | 1 1 | 6 2 | 62 | | 0.199235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007684 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008811 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008717 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010632 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009338 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011519 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.012044 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021102 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.012297 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.024084 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.017330 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.010662 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007624 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020100 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023185 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012092 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | 0.011367 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011419 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012773 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009403 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011417 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012660 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007497 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.016192 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017756 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024579 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027144 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.029687 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.032881 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024793 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027568 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028378 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.033007 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007956 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.008503 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.009651 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011087 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015025 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017493 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008256 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009237 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012122 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007518 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.007875 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.009359 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.007403 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.007836 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.009517 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008616 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009687 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013386 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015140 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015696 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017684 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.014100 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015881 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.015357 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.018071 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008465 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009875 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007544 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007790 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.016192 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017756 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024579 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027144 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.029687 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.032881 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024793 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027568 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028378 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.033007 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007956 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.008503 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.009651 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011087 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015025 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017493 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008256 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009237 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012122 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007518 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.007875 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.009359 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.007403 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.007836 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.009517 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008616 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009687 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013386 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015140 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015696 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017684 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.014100 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015881 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.015357 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.018071 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008465 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009875 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007544 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.007364 ******************************************************************************* -------------------------- 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= 0.350612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2690770219 7.3219582255 2 0.3413625660 9.2889479396 3 0.3495759721 9.5124460884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.017622957763450 @@ 2 2 -106.945337413636906 @@ 2 3 -106.937124007545279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4979 % Double Excitation Contribution : 8.5021 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.779567 | | 1 2 | 2 1 | 64 | | -0.224864 | | 1 2 | 3 1 | 65 | | 0.423644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058439 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071880 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060941 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.074062 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063476 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7631 % Double Excitation Contribution : 8.2369 % ||T1||/||T2|| : 3.3377 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 | | 0.745694 | | 2 1 | 2 2 | 33 | | 0.513734 | | 2 1 | 3 2 | 34 | | -0.224256 | | 2 1 | 4 2 | 35 | | -0.193631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063424 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062898 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062415 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9933 % Double Excitation Contribution : 8.0067 % ||T1||/||T2|| : 3.3896 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 | | 0.197200 | | 1 2 | 2 1 | 64 | | 0.788038 | | 1 2 | 3 1 | 65 | | 0.205506 | | 1 2 | 4 1 | 66 | | 0.340488 | | 1 2 | 7 1 | 69 | | -0.271482 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.072989 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.074222 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063455 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.349576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269080 7.322030 2 0.341361 9.288897 3 0.349574 9.512393 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.937125946301194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5008 % Double Excitation Contribution : 8.4992 % ||T1||/||T2|| : 3.2811 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 | | 0.779579 | | 1 2 | 2 1 | 64 | | -0.224871 | | 1 2 | 3 1 | 65 | | 0.423659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058419 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071859 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060927 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.074051 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063456 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191312 Printed all double excitations greater than 0.058307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7631 % Double Excitation Contribution : 8.2369 % ||T1||/||T2|| : 3.3377 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 | | 0.745694 | | 2 1 | 2 2 | 33 | | 0.513734 | | 2 1 | 3 2 | 34 | | -0.224256 | | 2 1 | 4 2 | 35 | | -0.193631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063424 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062898 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062415 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9933 % Double Excitation Contribution : 8.0067 % ||T1||/||T2|| : 3.3896 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 | | 0.197204 | | 1 2 | 2 1 | 64 | | 0.788036 | | 1 2 | 3 1 | 65 | | 0.205509 | | 1 2 | 4 1 | 66 | | 0.340488 | | 1 2 | 7 1 | 69 | | -0.271482 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.072989 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.074222 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063456 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.341361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269087 7.322231 2 0.341375 9.289289 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.945324881784003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5249 % Double Excitation Contribution : 8.4751 % ||T1||/||T2|| : 3.2862 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 | | 0.779684 | | 1 2 | 2 1 | 64 | | -0.224906 | | 1 2 | 3 1 | 65 | | 0.423721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.058283 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.071712 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.060823 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.073977 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063289 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191337 Printed all double excitations greater than 0.058224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7899 % Double Excitation Contribution : 8.2101 % ||T1||/||T2|| : 3.3437 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 | | 0.745841 | | 2 1 | 2 2 | 33 | | 0.513782 | | 2 1 | 3 2 | 34 | | -0.224291 | | 2 1 | 4 2 | 35 | | -0.193603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063244 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062808 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062231 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057306 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269161 7.324234 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.017539338253016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7245 % Double Excitation Contribution : 8.2755 % ||T1||/||T2|| : 3.3292 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 | | 0.780579 | | 1 2 | 2 1 | 64 | | -0.225180 | | 1 2 | 3 1 | 65 | | 0.424122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.070515 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.059963 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.073358 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.061918 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.061384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191546 Printed all double excitations greater than 0.057534 ******************************************************************************* -------------------------- 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= 0.347355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672186281 7.2713887585 2 0.3396194485 9.2415152983 3 0.3468269660 9.4376418252 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.019481351541089 @@ 2 2 -106.947080531183303 @@ 2 3 -106.939873013720131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0073 % Double Excitation Contribution (+/-): 0.8528 % / 2.1399 % ||T1||/||T2|| : 5.6934 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 | | 0.791021 | | 1 2 | 2 1 | 64 | | -0.244617 | | 1 2 | 3 1 | 65 | | 0.433428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035572 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.037017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9415 % Double Excitation Contribution (+/-): 0.9802 % / 2.0784 % ||T1||/||T2|| : 5.6299 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 | | 0.753355 | | 2 1 | 2 2 | 33 | | 0.534303 | | 2 1 | 3 2 | 34 | | -0.240062 | | 2 1 | 4 2 | 35 | | -0.210907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015890 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013078 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024517 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025320 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031273 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019530 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024661 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027063 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031439 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010326 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011524 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014078 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016293 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007628 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008732 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011268 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015779 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016691 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023460 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025038 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028940 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031452 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022724 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024776 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027223 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031289 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010321 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011546 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013985 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016221 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007590 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008479 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011162 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009753 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016406 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013396 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020284 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011030 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017728 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017962 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021293 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009967 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011506 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007009 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007089 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012357 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020442 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011113 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023534 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016701 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009032 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008166 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018636 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022285 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010393 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007598 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008186 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010436 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011182 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016056 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017263 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018804 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020725 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016388 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017833 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018283 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021191 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009840 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011396 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008046 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007498 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008576 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010332 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007198 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008219 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007220 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.006995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1653 % Double Excitation Contribution (+/-): 0.8046 % / 2.0301 % ||T1||/||T2|| : 5.8546 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 | | 0.240212 | | 1 2 | 2 1 | 64 | | 0.782363 | | 1 2 | 3 1 | 65 | | 0.205344 | | 1 2 | 4 1 | 66 | | 0.363814 | | 1 2 | 7 1 | 69 | | -0.300235 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034420 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033673 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= 0.346827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267213 7.271238 2 0.339614 9.241361 3 0.346822 9.437501 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.939878198268985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0073 % Double Excitation Contribution (+/-): 0.8528 % / 2.1399 % ||T1||/||T2|| : 5.6934 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 | | 0.791022 | | 1 2 | 2 1 | 64 | | -0.244614 | | 1 2 | 3 1 | 65 | | 0.433429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035572 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.037017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9415 % Double Excitation Contribution (+/-): 0.9802 % / 2.0784 % ||T1||/||T2|| : 5.6299 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 | | 0.753356 | | 2 1 | 2 2 | 33 | | 0.534303 | | 2 1 | 3 2 | 34 | | -0.240062 | | 2 1 | 4 2 | 35 | | -0.210907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015890 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013078 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024517 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025320 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031273 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019530 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024661 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027063 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031439 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010326 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011524 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014078 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016293 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007628 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008732 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011268 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015779 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016691 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023460 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025038 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028940 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031452 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022724 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024776 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027223 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031289 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010321 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011546 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013985 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016221 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007590 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008479 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011162 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009753 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016406 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013396 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020284 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011030 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017728 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017962 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021293 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009967 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011506 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007009 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007089 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012357 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020442 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011113 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023534 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016701 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009032 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008166 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018636 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022285 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010393 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007598 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008186 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010436 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011182 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016056 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017263 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018804 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020725 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016388 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017833 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018283 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021191 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009840 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011396 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008046 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007498 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008576 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010332 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007198 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008219 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007220 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.006995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1653 % Double Excitation Contribution (+/-): 0.8046 % / 2.0301 % ||T1||/||T2|| : 5.8546 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 | | 0.240209 | | 1 2 | 2 1 | 64 | | 0.782364 | | 1 2 | 3 1 | 65 | | 0.205343 | | 1 2 | 4 1 | 66 | | 0.363814 | | 1 2 | 7 1 | 69 | | -0.300235 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034420 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033673 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= 0.339614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267234 7.271803 2 0.339640 9.242065 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.947060335384208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0164 % Double Excitation Contribution (+/-): 0.8498 % / 2.1338 % ||T1||/||T2|| : 5.7023 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 | | 0.791076 | | 1 2 | 2 1 | 64 | | -0.244622 | | 1 2 | 3 1 | 65 | | 0.433447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.035499 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.9767 % / 2.0724 % ||T1||/||T2|| : 5.6388 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 | | 0.753433 | | 2 1 | 2 2 | 33 | | 0.534312 | | 2 1 | 3 2 | 34 | | -0.240043 | | 2 1 | 4 2 | 35 | | -0.210863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008543 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008164 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010308 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007179 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008590 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010929 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015837 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013037 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024447 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.025250 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031196 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.019486 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024609 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027023 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031398 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.010317 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011515 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014069 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016283 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007626 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.008731 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011265 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015725 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016637 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023390 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024967 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028864 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031375 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022674 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024725 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027184 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031249 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010312 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011538 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.013977 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016212 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007589 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008478 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011160 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008024 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013066 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008001 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015487 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011051 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007184 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013247 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015140 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008172 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009725 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016366 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.013363 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020244 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011008 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017696 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017938 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021269 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009961 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011500 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007002 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007083 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012326 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020394 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011090 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.023497 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.016679 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.009021 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.008161 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018619 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.022272 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010386 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007596 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008184 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010407 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011154 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.016016 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017224 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.018763 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.020684 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016357 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017803 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018260 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021169 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009835 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011391 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008045 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007490 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008570 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010330 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.007189 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.008210 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007215 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.006985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267243 7.272041 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.019457390611748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0983 % Double Excitation Contribution (+/-): 0.8211 % / 2.0806 % ||T1||/||T2|| : 5.7846 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 | | 0.791405 | | 1 2 | 2 1 | 64 | | -0.244783 | | 1 2 | 3 1 | 65 | | 0.433575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.034874 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034069 ******************************************************************************* -------------------------- 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= 0.350612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2690770219 7.3219582255 2 0.3413625660 9.2889479396 3 0.3495759721 9.5124460884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.017622957763450 @@ 3 2 -106.945337413636906 @@ 3 3 -106.937124007545279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4979 % Double Excitation Contribution : 8.5021 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.779567 | | 1 3 | 2 1 | 80 | | -0.224864 | | 1 3 | 3 1 | 81 | | 0.423644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063476 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062177 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058439 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071880 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060941 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.074062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7631 % Double Excitation Contribution : 8.2369 % ||T1||/||T2|| : 3.3377 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 | | 0.745694 | | 3 1 | 2 2 | 33 | | 0.513734 | | 3 1 | 3 2 | 34 | | -0.224256 | | 3 1 | 4 2 | 35 | | -0.193631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062415 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062017 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063424 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9933 % Double Excitation Contribution : 8.0067 % ||T1||/||T2|| : 3.3896 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 | | 0.197200 | | 1 3 | 2 1 | 80 | | 0.788038 | | 1 3 | 3 1 | 81 | | 0.205506 | | 1 3 | 4 1 | 82 | | 0.340488 | | 1 3 | 7 1 | 85 | | -0.271482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063455 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061839 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.072989 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.074222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.349576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269080 7.322030 2 0.341361 9.288897 3 0.349574 9.512393 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.937125946301208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5008 % Double Excitation Contribution : 8.4992 % ||T1||/||T2|| : 3.2811 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 | | 0.779579 | | 1 3 | 2 1 | 80 | | -0.224871 | | 1 3 | 3 1 | 81 | | 0.423659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063456 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062165 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058419 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071859 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060927 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.074051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.191312 Printed all double excitations greater than 0.058307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7631 % Double Excitation Contribution : 8.2369 % ||T1||/||T2|| : 3.3377 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 | | 0.745694 | | 3 1 | 2 2 | 33 | | 0.513734 | | 3 1 | 3 2 | 34 | | -0.224256 | | 3 1 | 4 2 | 35 | | -0.193631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062415 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062017 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063424 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191586 Printed all double excitations greater than 0.057400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9933 % Double Excitation Contribution : 8.0067 % ||T1||/||T2|| : 3.3896 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 | | 0.197204 | | 1 3 | 2 1 | 80 | | 0.788036 | | 1 3 | 3 1 | 81 | | 0.205509 | | 1 3 | 4 1 | 82 | | 0.340488 | | 1 3 | 7 1 | 85 | | -0.271482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063456 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061840 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.072989 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.074222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 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= 0.341361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269087 7.322231 2 0.341375 9.289289 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.945324881784003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5249 % Double Excitation Contribution : 8.4751 % ||T1||/||T2|| : 3.2862 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 | | 0.779684 | | 1 3 | 2 1 | 80 | | -0.224906 | | 1 3 | 3 1 | 81 | | 0.423721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063289 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062083 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.058283 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.071712 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.060823 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.073977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191337 Printed all double excitations greater than 0.058224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7899 % Double Excitation Contribution : 8.2101 % ||T1||/||T2|| : 3.3437 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 | | 0.745841 | | 3 1 | 2 2 | 33 | | 0.513782 | | 3 1 | 3 2 | 34 | | -0.224291 | | 3 1 | 4 2 | 35 | | -0.193603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062231 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061926 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063244 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057306 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269161 7.324234 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.017539338253016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7245 % Double Excitation Contribution : 8.2755 % ||T1||/||T2|| : 3.3292 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 | | 0.780579 | | 1 3 | 2 1 | 80 | | -0.225180 | | 1 3 | 3 1 | 81 | | 0.424122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.061918 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.061384 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.070515 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.059963 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191546 Printed all double excitations greater than 0.057534 ******************************************************************************* -------------------------- 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= 0.347355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672186281 7.2713887585 2 0.3396194485 9.2415152983 3 0.3468269660 9.4376418252 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.019481351541089 @@ 3 2 -106.947080531183303 @@ 3 3 -106.939873013720131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0073 % Double Excitation Contribution (+/-): 0.8528 % / 2.1399 % ||T1||/||T2|| : 5.6934 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 | | 0.791021 | | 1 3 | 2 1 | 80 | | -0.244617 | | 1 3 | 3 1 | 81 | | 0.433428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035572 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.037017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9415 % Double Excitation Contribution (+/-): 0.9802 % / 2.0784 % ||T1||/||T2|| : 5.6299 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 | | 0.753355 | | 3 1 | 2 2 | 33 | | 0.534303 | | 3 1 | 3 2 | 34 | | -0.240062 | | 3 1 | 4 2 | 35 | | -0.210907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016691 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025038 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031452 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024776 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031289 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011546 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016221 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007590 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011162 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015890 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013078 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024517 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025320 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031273 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019530 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024661 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027063 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031439 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010326 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011524 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014078 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016293 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007628 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008732 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011268 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011182 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017263 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020725 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017833 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021191 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011396 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007089 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007009 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008046 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012357 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020442 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011113 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023534 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016701 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009032 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008166 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018636 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022285 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010393 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010332 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007598 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009753 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016406 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013396 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020284 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011030 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017728 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017962 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021293 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009967 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011506 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008186 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008219 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008564 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007498 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008576 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027223 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010321 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013985 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008479 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010436 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016056 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018804 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016388 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018283 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009840 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015779 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023460 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028940 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022724 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007198 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.006995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1653 % Double Excitation Contribution (+/-): 0.8046 % / 2.0301 % ||T1||/||T2|| : 5.8546 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 | | 0.240212 | | 1 3 | 2 1 | 80 | | 0.782363 | | 1 3 | 3 1 | 81 | | 0.205344 | | 1 3 | 4 1 | 82 | | 0.363814 | | 1 3 | 7 1 | 85 | | -0.300235 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034420 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033673 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= 0.346827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267213 7.271238 2 0.339614 9.241361 3 0.346822 9.437501 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.939878198268971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0073 % Double Excitation Contribution (+/-): 0.8528 % / 2.1399 % ||T1||/||T2|| : 5.6934 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 | | 0.791022 | | 1 3 | 2 1 | 80 | | -0.244614 | | 1 3 | 3 1 | 81 | | 0.433429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035572 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.037017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9415 % Double Excitation Contribution (+/-): 0.9802 % / 2.0784 % ||T1||/||T2|| : 5.6299 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 | | 0.753356 | | 3 1 | 2 2 | 33 | | 0.534303 | | 3 1 | 3 2 | 34 | | -0.240062 | | 3 1 | 4 2 | 35 | | -0.210907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008552 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008171 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010316 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007184 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008594 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010932 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016691 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025038 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031452 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024776 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031289 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011546 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016221 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007590 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011162 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015890 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013078 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024517 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025320 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031273 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019530 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024661 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027063 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031439 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010326 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011524 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014078 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016293 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007628 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008732 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011268 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008040 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013090 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008013 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015506 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011063 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007192 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013257 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015147 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008176 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011182 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017263 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020725 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017833 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021191 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011396 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007089 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007009 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008046 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012357 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020442 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011113 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023534 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016701 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009032 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008166 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018636 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022285 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010393 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010332 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007598 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009753 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016406 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013396 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020284 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011030 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017728 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017962 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021293 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009967 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011506 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008186 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008219 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008564 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007498 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008576 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027223 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010321 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013985 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008479 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010436 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016056 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018804 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016388 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018283 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009840 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015779 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023460 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028940 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022724 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007198 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.006995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1653 % Double Excitation Contribution (+/-): 0.8046 % / 2.0301 % ||T1||/||T2|| : 5.8546 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 | | 0.240209 | | 1 3 | 2 1 | 80 | | 0.782364 | | 1 3 | 3 1 | 81 | | 0.205343 | | 1 3 | 4 1 | 82 | | 0.363814 | | 1 3 | 7 1 | 85 | | -0.300235 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034420 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033673 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= 0.339614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267234 7.271803 2 0.339640 9.242065 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.947060335384222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0164 % Double Excitation Contribution (+/-): 0.8498 % / 2.1338 % ||T1||/||T2|| : 5.7023 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 | | 0.791076 | | 1 3 | 2 1 | 80 | | -0.244622 | | 1 3 | 3 1 | 81 | | 0.433447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.035499 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.9767 % / 2.0724 % ||T1||/||T2|| : 5.6388 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 | | 0.753433 | | 3 1 | 2 2 | 33 | | 0.534312 | | 3 1 | 3 2 | 34 | | -0.240043 | | 3 1 | 4 2 | 35 | | -0.210863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008543 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.008164 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010308 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007179 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008590 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010929 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016637 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024967 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031375 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.024725 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031249 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.011538 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016212 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007589 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.011160 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015837 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013037 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024447 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.025250 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031196 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.019486 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.024609 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027023 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031398 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.010317 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.011515 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014069 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016283 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007626 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.008731 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.011265 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.008024 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013066 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.008001 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.015487 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011051 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007184 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.013247 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.015140 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.008172 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007630 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011154 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017224 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.020684 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017803 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021169 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011391 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007083 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007002 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008045 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012326 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020394 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011090 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.023497 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.016679 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.009021 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.008161 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018619 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.022272 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010386 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010330 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007596 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009725 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016366 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.013363 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.020244 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011008 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.017696 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017938 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021269 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009961 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011500 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008184 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.008210 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008559 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007490 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008570 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027184 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.010312 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.013977 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.008478 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010407 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.016016 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.018763 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016357 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018260 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009835 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015725 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023390 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028864 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.022674 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.007189 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.006985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267243 7.272041 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.019457390611748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0983 % Double Excitation Contribution (+/-): 0.8211 % / 2.0806 % ||T1||/||T2|| : 5.7846 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 | | 0.791405 | | 1 3 | 2 1 | 80 | | -0.244783 | | 1 3 | 3 1 | 81 | | 0.433575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.034874 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034069 ******************************************************************************* -------------------------- 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= 0.406821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3331020689 9.0641683767 2 0.3344807760 9.1016849063 3 0.4056574644 11.0385011208 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.953597910831334 @@ 4 2 -106.952219203693843 @@ 4 3 -106.881042515307684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8385 % Double Excitation Contribution : 8.1615 % ||T1||/||T2|| : 3.3545 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 | | 0.530021 | | 2 3 | 2 1 | 65 | | 0.361301 | | 3 2 | 1 1 | 33 | | 0.530021 | | 3 2 | 2 1 | 34 | | 0.361301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023550 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.017184 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025910 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031575 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027107 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013457 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013739 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012681 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012475 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012980 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025170 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038028 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048501 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038985 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049775 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012310 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021468 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028279 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013886 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016566 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012707 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032846 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012634 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019163 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011514 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017069 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028422 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024773 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012391 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011981 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014629 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024728 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013889 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027632 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017976 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020440 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024192 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035445 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043902 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034729 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042578 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017224 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022695 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013402 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014447 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017186 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014145 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015093 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028090 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015574 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014629 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024728 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013889 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027632 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025170 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038028 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.048501 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038985 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049775 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012310 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021468 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028279 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013886 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016566 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012707 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014447 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017186 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014145 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015093 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025910 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031575 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027107 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032846 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012634 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019163 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011514 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017976 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020440 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023550 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017069 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012391 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011981 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012681 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012475 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012980 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024192 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035445 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043902 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034729 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042578 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017224 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022695 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013402 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.028422 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024773 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028090 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015574 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017184 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013457 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.011427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0330 % Double Excitation Contribution : 7.9670 % ||T1||/||T2|| : 3.3988 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 | | -0.532856 | | 2 3 | 2 1 | 65 | | -0.359600 | | 3 2 | 1 1 | 33 | | 0.532855 | | 3 2 | 2 1 | 34 | | 0.359600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011429 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023660 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014948 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024280 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030461 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026358 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011885 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012927 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012738 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012526 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013033 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024246 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037416 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048265 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038797 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049798 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012275 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021550 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028311 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013901 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016578 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012736 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032255 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012495 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018887 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011344 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016817 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024280 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028156 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024483 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011885 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011745 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014690 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024862 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013953 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027772 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018073 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020535 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024246 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035547 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044088 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034876 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042821 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017368 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022834 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013495 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014356 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017075 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014061 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014997 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027959 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015517 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014690 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024862 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013953 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027772 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024246 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037416 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048265 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038797 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049798 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012275 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021550 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028311 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013901 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016578 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014356 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.017075 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014061 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014997 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024280 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030461 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026358 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032255 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012495 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018887 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011344 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018073 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020535 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023660 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016817 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011885 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011745 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011429 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012738 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012526 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013033 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.024246 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035547 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.044088 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034876 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042821 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017368 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022834 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013495 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024280 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028156 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024483 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027959 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015517 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014948 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011885 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191868 Printed all double excitations greater than 0.011290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 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 | | -0.398148 | | 2 3 | 2 1 | 65 | | 0.507502 | | 2 3 | 4 1 | 67 | | -0.197030 | | 3 2 | 1 1 | 33 | | -0.398184 | | 3 2 | 2 1 | 34 | | 0.507548 | | 3 2 | 4 1 | 36 | | -0.197048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018626 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011928 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012005 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012389 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022162 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036556 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.044997 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037614 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.015642 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.015403 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016975 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015113 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.013502 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019466 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028040 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037850 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028448 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038345 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018021 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021381 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012270 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046940 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012452 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019674 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.027083 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013371 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015958 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011962 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019723 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034653 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040126 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033924 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.014675 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014429 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011760 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020985 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022307 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014644 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015222 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018788 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025051 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034438 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024433 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032683 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015135 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016950 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013401 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.022319 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013478 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025598 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016638 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019765 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022216 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039929 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.015380 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021816 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012960 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014929 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011759 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020984 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022305 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019464 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028037 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037847 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028445 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038341 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018020 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021379 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012269 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013400 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.022317 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013476 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025596 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016637 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019763 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022214 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036553 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.044993 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037611 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046936 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012451 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019672 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.027081 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013370 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015957 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011961 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014643 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015221 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018625 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011927 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012004 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019721 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015112 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.013501 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.014674 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014428 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018786 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025049 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034435 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024431 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032680 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015134 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016949 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012388 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034650 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040122 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033921 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039925 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015379 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021814 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012959 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022160 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014928 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.015641 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.015402 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.011452 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= 0.405657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333101 9.064136 2 0.334479 9.101649 3 0.405656 11.038449 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.881044436407194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8385 % Double Excitation Contribution : 8.1615 % ||T1||/||T2|| : 3.3545 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 | | 0.530023 | | 2 3 | 2 1 | 65 | | 0.361299 | | 3 2 | 1 1 | 33 | | 0.530023 | | 3 2 | 2 1 | 34 | | 0.361299 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023550 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.017184 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025910 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031575 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027107 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013457 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013739 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012681 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012475 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012980 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025170 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.038028 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048501 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038985 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049775 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012310 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021468 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028279 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013886 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016566 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012707 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032846 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012634 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019163 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011514 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017069 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028422 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024773 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012391 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011981 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014629 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024728 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013889 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027632 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017976 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020440 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024192 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035445 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043902 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034729 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042578 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017225 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022696 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013402 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014447 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017186 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014145 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015093 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028090 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015574 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014629 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024728 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013889 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027632 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025170 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038028 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.048501 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038985 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049775 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012310 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021468 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028279 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013886 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016566 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012707 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014447 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.017186 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014145 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015093 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025910 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031575 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027107 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032846 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012634 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019163 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011514 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017976 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020440 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023550 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017069 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012391 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011981 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012681 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012475 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012980 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024192 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035445 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043902 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034729 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042578 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017225 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022696 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013402 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.028422 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024773 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028090 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015574 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017184 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013457 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.011427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0330 % Double Excitation Contribution : 7.9670 % ||T1||/||T2|| : 3.3988 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 | | -0.532856 | | 2 3 | 2 1 | 65 | | -0.359600 | | 3 2 | 1 1 | 33 | | 0.532855 | | 3 2 | 2 1 | 34 | | 0.359600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011429 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023660 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014948 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024280 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030461 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026358 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011885 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012927 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012738 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012526 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013033 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024246 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037416 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048265 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038797 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049798 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012275 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021550 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028311 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013901 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016578 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012736 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032255 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012495 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018887 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011344 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016817 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024280 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028156 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024483 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011885 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011745 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014690 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024862 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013953 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027772 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018073 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020535 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024246 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035547 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044088 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034876 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042821 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017368 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022834 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013495 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014356 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.017075 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014061 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014997 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027959 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015517 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014690 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024862 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013953 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027772 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.024246 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037416 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048265 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038797 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049798 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012275 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021550 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028311 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013901 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016578 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014356 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.017075 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014061 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014997 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024280 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030461 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026358 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032255 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012495 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018887 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011344 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018073 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020535 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023660 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016817 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011885 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011745 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011429 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012738 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012526 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013033 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.024246 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035547 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.044088 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034876 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042821 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017368 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022834 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013495 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024280 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028156 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024483 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027959 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015517 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014948 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011885 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191868 Printed all double excitations greater than 0.011290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 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 | | -0.398145 | | 2 3 | 2 1 | 65 | | 0.507504 | | 2 3 | 4 1 | 67 | | -0.197031 | | 3 2 | 1 1 | 33 | | -0.398180 | | 3 2 | 2 1 | 34 | | 0.507550 | | 3 2 | 4 1 | 36 | | -0.197048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018626 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011928 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012005 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012389 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022162 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036556 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.044997 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037615 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.015642 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.015403 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016975 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015113 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.013503 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.019466 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028040 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037850 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028447 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038345 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018021 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021381 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012270 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046941 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012452 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019674 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.027083 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013371 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015958 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011962 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019723 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034653 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040126 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033924 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.014675 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014429 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011759 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020985 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022307 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014644 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015222 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.018788 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025051 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034438 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024433 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032683 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015135 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016950 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.013401 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.022319 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013478 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.025598 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016638 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019765 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022216 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039929 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.015380 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021816 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012960 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014929 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011758 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020983 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022305 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.019464 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028037 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037846 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028445 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038341 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018020 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021379 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012269 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.013400 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.022317 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013477 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.025596 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016637 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019763 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022214 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036553 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.044993 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037611 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046936 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012451 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019673 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.027081 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013370 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015957 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011961 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014643 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015221 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018624 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011927 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012004 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019721 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015112 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.013501 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.014674 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014428 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018786 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025049 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034435 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024431 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032680 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015134 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016949 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012388 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034650 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040123 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033921 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039925 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.015379 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021814 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012959 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022160 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014928 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.015641 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.015402 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.011452 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= 0.334479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333126 9.064822 2 0.334496 9.102101 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.952203917549795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0124 % Double Excitation Contribution : 7.9876 % ||T1||/||T2|| : 3.3940 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 | | 0.530663 | | 2 3 | 2 1 | 65 | | 0.361544 | | 3 2 | 1 1 | 33 | | 0.530663 | | 3 2 | 2 1 | 34 | | 0.361544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011311 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023460 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016926 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025522 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031134 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026787 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013345 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013670 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012649 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012453 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013007 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024655 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037307 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047721 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038425 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049370 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012195 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021397 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028192 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013873 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016575 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012750 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032602 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012595 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019103 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011510 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016777 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024225 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027937 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024425 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012278 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011913 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014274 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024187 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013655 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027227 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017777 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020302 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023601 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034624 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043027 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034101 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042127 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017153 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022602 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013407 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014146 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016953 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014055 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015035 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027825 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015511 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014274 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024187 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013655 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027227 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024655 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037307 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047721 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038425 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049370 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012195 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021397 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028192 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013873 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016575 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012750 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014146 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016953 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014055 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015035 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025521 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031134 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026787 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032602 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012595 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019103 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011510 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017777 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020302 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023460 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016777 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012278 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011913 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011311 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012649 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012453 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013007 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023601 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034624 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043027 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034101 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042127 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017153 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022602 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013407 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024225 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027937 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024425 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027825 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015511 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016926 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013345 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.011305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2114 % Double Excitation Contribution : 7.7886 % ||T1||/||T2|| : 3.4408 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 | | -0.533505 | | 2 3 | 2 1 | 65 | | -0.359832 | | 3 2 | 1 1 | 33 | | 0.533505 | | 3 2 | 2 1 | 34 | | 0.359832 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011214 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011214 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011214 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011214 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011354 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023572 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014580 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023831 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.030003 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026022 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011768 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012867 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012705 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012503 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013061 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023641 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036640 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047466 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038222 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049387 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012157 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021478 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028224 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013889 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016588 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012781 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032009 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012458 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018825 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011339 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016514 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023831 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027659 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024124 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011768 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011681 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014337 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024322 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013719 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027368 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017874 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020398 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023641 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034706 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043197 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034236 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042362 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017295 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022739 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013501 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014059 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016846 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013973 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.014940 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027689 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015451 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014337 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.024322 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013719 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027368 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023641 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036640 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.047466 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.038222 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049387 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012157 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.021478 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028224 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013889 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016588 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012781 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014059 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.016846 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013973 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014940 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023831 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030003 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026022 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032009 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012458 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018825 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011339 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.017874 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020398 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023572 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016514 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011768 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011681 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011354 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012705 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012503 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013061 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023641 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034706 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.043197 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.034236 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042362 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017295 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022739 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013501 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023831 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027659 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024124 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027689 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015451 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.014580 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011768 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.192053 Printed all double excitations greater than 0.011163 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333131 9.064953 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.953569074841681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0163 % Double Excitation Contribution : 7.9837 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.530656 | | 2 3 | 2 1 | 65 | | 0.361559 | | 3 2 | 1 1 | 33 | | 0.530656 | | 3 2 | 2 1 | 34 | | 0.361559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011309 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023456 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016923 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025516 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031124 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026781 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013344 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013670 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012645 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012450 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013003 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024648 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037294 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.047705 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.038413 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049359 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.012192 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021392 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028188 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013871 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016573 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012748 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.032595 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012593 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019100 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011509 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016771 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024217 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.027928 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024418 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012277 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011912 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014269 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024177 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013649 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.027219 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017772 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020297 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023589 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034609 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043010 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.034091 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042117 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017149 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022597 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013405 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014141 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.016949 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014052 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015032 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027818 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014269 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024177 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013649 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.027219 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024648 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037294 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.047705 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.038413 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049359 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012192 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021392 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028188 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013871 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016573 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012748 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.014141 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.016949 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014052 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015032 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025516 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031124 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026781 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032595 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012593 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019100 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011509 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017772 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020297 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023456 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016771 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012277 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011912 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011309 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012645 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012450 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013003 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023589 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034609 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043010 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.034091 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042117 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017149 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022597 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013405 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024217 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.027928 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024418 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027818 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015508 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016923 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013344 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.011302 ******************************************************************************* -------------------------- 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= 0.405631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3304362719 8.9916283514 2 0.3342064841 9.0942210430 3 0.4047149262 11.0128533519 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.956263707789915 @@ 4 2 -106.952493495630577 @@ 4 3 -106.881985053499236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3538 % Double Excitation Contribution (+/-): 0.6431 % / 2.0030 % ||T1||/||T2|| : 6.0655 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 | | 0.532755 | | 2 3 | 2 1 | 65 | | 0.377244 | | 3 2 | 1 1 | 33 | | 0.532754 | | 3 2 | 2 1 | 34 | | 0.377244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010269 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011827 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007755 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012564 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015894 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013678 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006653 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007386 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006519 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012045 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018602 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024032 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019336 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024876 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010781 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014181 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006975 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008331 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016929 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006627 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009945 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006612 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011192 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008885 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013808 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007551 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012192 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006889 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007333 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011219 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012364 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006514 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006977 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012460 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013855 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007951 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009010 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009046 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010269 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010926 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008958 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016854 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017205 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021462 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013343 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017007 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021147 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007380 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008629 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009486 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011325 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006712 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006767 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007463 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007787 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008969 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007387 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006735 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007889 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011996 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014262 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006663 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007993 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006889 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007333 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011219 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012364 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006514 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006977 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012460 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013855 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012045 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018603 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024032 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019336 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024876 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010781 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014181 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006975 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008331 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006767 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007463 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007787 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008969 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007387 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006735 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007889 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012564 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015894 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013678 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016929 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006627 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009945 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007951 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009010 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009046 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010269 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010269 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011827 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008958 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017205 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008885 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013343 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007551 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007380 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009486 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006663 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006519 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010926 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016854 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021462 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017007 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021147 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008629 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011325 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006712 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011192 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013808 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012192 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007993 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007755 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006653 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007386 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018304 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.006507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2312 % Double Excitation Contribution (+/-): 0.6792 % / 2.0896 % ||T1||/||T2|| : 5.9260 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 | | -0.546690 | | 2 3 | 2 1 | 65 | | -0.369963 | | 3 2 | 1 1 | 33 | | 0.546691 | | 3 2 | 2 1 | 34 | | 0.369963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010549 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012142 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008733 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013166 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016144 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013812 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006798 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007074 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006685 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012954 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019580 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025006 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020096 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025701 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011105 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014611 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008568 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016859 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009850 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011180 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009122 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013673 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007787 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012135 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007099 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007551 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011553 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012741 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006707 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007172 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012829 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014253 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008169 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009268 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009287 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010540 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011304 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009583 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017423 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018154 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022157 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014068 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017527 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019236 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021744 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007653 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008847 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009928 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011606 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006855 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007345 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007667 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008817 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007252 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007729 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012295 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014024 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006807 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007830 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007099 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007551 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011553 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012741 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006707 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007172 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012829 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014253 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012954 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019580 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025006 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020096 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025701 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011105 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014611 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007178 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008568 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007345 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007667 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008817 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007252 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007729 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013166 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016144 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013812 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016859 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008169 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009268 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009287 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010540 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010549 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012142 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009583 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018153 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009122 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014068 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007787 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007653 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009928 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006807 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006685 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011304 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017423 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022157 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017527 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021744 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008847 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011606 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006855 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011180 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013673 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012135 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014024 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007830 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008733 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006798 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007074 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019236 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0404 % Double Excitation Contribution (+/-): 0.8386 % / 2.1211 % ||T1||/||T2|| : 5.7261 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 | | -0.425011 | | 2 3 | 2 1 | 65 | | 0.506754 | | 2 3 | 4 1 | 67 | | -0.204956 | | 3 2 | 1 1 | 33 | | -0.425026 | | 3 2 | 2 1 | 34 | | 0.506772 | | 3 2 | 4 1 | 36 | | -0.204963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008708 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009924 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011836 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017021 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022360 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018146 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.008038 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007118 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008626 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.006908 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010013 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015606 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020225 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015545 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020531 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009553 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011444 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023273 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009869 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013446 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007962 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011448 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015083 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018039 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.019885 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009149 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015935 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007190 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010246 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011166 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010907 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011883 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006913 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007798 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007176 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008135 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009186 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023183 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014641 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017210 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018440 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015707 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013679 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015888 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017584 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006955 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008000 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007725 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009120 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010040 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011099 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011285 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012772 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007293 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008291 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008614 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009862 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009528 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011092 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016895 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019664 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007738 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008924 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010771 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010246 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011166 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010906 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011882 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010013 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015606 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020225 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015544 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020530 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009552 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011443 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010039 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011099 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011285 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012772 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007293 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008291 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008613 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009861 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009528 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011092 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017020 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022359 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018146 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023272 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009868 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013446 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007962 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006913 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007797 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007175 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008135 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008708 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009923 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023182 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011447 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017210 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018038 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015706 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009149 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.006908 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007190 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006955 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007725 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008924 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009186 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014640 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018439 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013678 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017583 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008000 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009119 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015082 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.019884 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015934 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019664 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007737 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010771 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011836 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.008038 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007118 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008626 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015888 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.006881 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= 0.404715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330428 8.991395 2 0.334198 9.093986 3 0.404705 11.012597 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.881994490512426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3538 % Double Excitation Contribution (+/-): 0.6431 % / 2.0030 % ||T1||/||T2|| : 6.0655 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 | | 0.532761 | | 2 3 | 2 1 | 65 | | 0.377236 | | 3 2 | 1 1 | 33 | | 0.532760 | | 3 2 | 2 1 | 34 | | 0.377236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010269 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011828 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007755 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012563 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015894 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013678 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006653 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007386 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006519 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012045 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018603 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024033 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019336 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024876 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010781 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014181 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006975 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008331 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016929 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006627 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009945 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006612 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011192 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008885 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013807 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007551 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012191 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006889 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007333 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011220 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012364 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006514 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006977 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012460 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013856 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007951 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009010 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009046 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010269 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010926 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008958 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016855 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017205 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021463 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013344 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017008 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021147 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007380 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008629 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009486 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011325 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006712 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006767 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007463 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007786 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008969 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007387 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006735 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007889 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011996 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014262 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006663 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007993 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006889 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007333 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011220 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012364 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006514 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006977 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012460 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013856 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012045 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018603 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024033 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019336 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024876 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010781 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014181 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006975 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008331 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006767 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007463 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007786 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008969 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007387 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006735 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007889 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012563 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015894 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013678 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016929 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006627 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009945 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007951 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009010 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009046 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010269 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010269 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011828 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008958 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017205 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008885 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013344 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007551 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007380 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009486 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006663 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006519 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010926 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016855 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021463 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017008 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021147 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008629 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011325 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006712 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011191 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013807 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012191 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007993 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007755 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006653 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007386 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018304 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.006507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2312 % Double Excitation Contribution (+/-): 0.6792 % / 2.0896 % ||T1||/||T2|| : 5.9260 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 | | -0.546690 | | 2 3 | 2 1 | 65 | | -0.369963 | | 3 2 | 1 1 | 33 | | 0.546691 | | 3 2 | 2 1 | 34 | | 0.369963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010549 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012142 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008733 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013166 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016144 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013812 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006798 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007074 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006685 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012954 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019580 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025006 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020096 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025701 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011105 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014611 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008568 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016859 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009850 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011180 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009122 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013673 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007787 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012135 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007099 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007551 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011553 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012741 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006707 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007172 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012829 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014253 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008169 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009268 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009287 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010540 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011304 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009583 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017423 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018154 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022157 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014068 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017527 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019236 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021744 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007653 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008847 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009928 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011606 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006855 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007345 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007667 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008817 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007252 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007729 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012295 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014024 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006807 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007830 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007099 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007551 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011553 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012741 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006707 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007172 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012829 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014253 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012954 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019580 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025006 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020096 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025701 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011105 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014611 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007178 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008568 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007345 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007667 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008817 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007252 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007729 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013166 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016144 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013812 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016859 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008169 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009268 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009287 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010540 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010549 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012142 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009583 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018153 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009122 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014068 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007787 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007653 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009928 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006807 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006685 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011304 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017423 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022157 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017527 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021744 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008847 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011606 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006855 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011180 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013673 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012135 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014024 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007830 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008733 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006798 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007074 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019236 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0404 % Double Excitation Contribution (+/-): 0.8386 % / 2.1211 % ||T1||/||T2|| : 5.7261 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 | | -0.425002 | | 2 3 | 2 1 | 65 | | 0.506760 | | 2 3 | 4 1 | 67 | | -0.204958 | | 3 2 | 1 1 | 33 | | -0.425017 | | 3 2 | 2 1 | 34 | | 0.506779 | | 3 2 | 4 1 | 36 | | -0.204966 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008708 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009924 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011836 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017021 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022360 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.018147 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.008038 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007119 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008626 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.006909 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.010013 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015606 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020225 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015544 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020530 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009552 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011444 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023273 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009869 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013446 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007962 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011448 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015083 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018039 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.019885 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009149 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015935 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007190 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010246 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011166 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010906 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011883 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006913 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007797 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007175 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008135 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.009186 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023182 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014641 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017210 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018439 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015707 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.013679 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015888 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017583 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006955 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008000 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007725 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009119 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010040 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011099 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.011285 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.012772 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007293 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008291 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008614 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009862 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009528 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011092 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016895 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019665 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007738 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008924 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010771 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010245 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011166 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010906 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011882 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010012 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015605 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020224 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015544 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020530 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009552 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011443 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010040 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011099 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.011285 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.012772 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007293 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008291 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008613 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009861 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009528 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011092 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017020 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022359 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.018146 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023272 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009869 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013446 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007962 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006913 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007797 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007175 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008135 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008708 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009923 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023182 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011447 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017209 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018038 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015706 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009149 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.006908 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007190 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006955 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007725 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008924 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009186 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014640 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018439 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013678 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017583 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007999 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009119 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015082 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.019885 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015934 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019664 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007737 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010771 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011836 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.008038 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007118 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008626 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015887 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.006881 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= 0.334198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330414 8.991009 2 0.334211 9.094350 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.952488752365255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4182 % Double Excitation Contribution (+/-): 0.6260 % / 1.9558 % ||T1||/||T2|| : 6.1427 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 | | 0.532999 | | 2 3 | 2 1 | 65 | | 0.377312 | | 3 2 | 1 1 | 33 | | 0.532999 | | 3 2 | 2 1 | 34 | | 0.377312 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010216 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011777 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007560 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012322 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015647 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013497 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006574 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007344 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006530 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011738 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018205 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023622 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019038 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024658 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010741 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014127 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006963 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008329 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016795 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006606 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009909 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010928 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008684 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013546 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007410 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011998 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006691 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007154 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010941 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012096 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006861 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012242 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013650 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007848 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008908 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008970 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010196 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010572 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008693 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016407 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016783 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021011 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013045 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016677 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018055 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020910 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007337 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008589 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009431 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011270 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006710 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006608 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007312 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007662 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008850 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006428 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007341 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006704 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007858 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011846 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014122 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006626 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007958 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006691 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007154 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010941 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012096 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006861 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012242 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013650 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011738 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018205 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.023622 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019038 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024658 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010741 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014127 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006963 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008329 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006608 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007312 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007662 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008850 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006428 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007341 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006704 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007858 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012322 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015647 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013497 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016795 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006606 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009909 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007848 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008908 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008970 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010196 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010216 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011777 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008693 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016783 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008684 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013045 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007410 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007337 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009431 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006626 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006530 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010572 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016407 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021011 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016677 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020910 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008589 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011270 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006710 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010928 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013546 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011998 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014122 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007958 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007560 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006574 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007344 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018055 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.006427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2978 % Double Excitation Contribution (+/-): 0.6608 % / 2.0414 % ||T1||/||T2|| : 6.0006 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 | | -0.546987 | | 2 3 | 2 1 | 65 | | -0.369995 | | 3 2 | 1 1 | 33 | | 0.546988 | | 3 2 | 2 1 | 34 | | 0.369995 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010495 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012090 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008590 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012952 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015906 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013638 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006733 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007036 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006696 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012677 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019196 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024591 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019796 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025476 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011061 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014558 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007167 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008569 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006589 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016723 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009812 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010927 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008917 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013416 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007646 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011947 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006897 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007368 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011265 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012461 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006576 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007049 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012604 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014039 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008061 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009163 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009208 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010465 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010946 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009305 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016970 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017714 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021694 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013759 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017190 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018978 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021499 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007609 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008806 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009871 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011550 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006853 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007193 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007540 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008695 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007203 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007696 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012143 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013882 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006769 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007793 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006897 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007368 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011265 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012461 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006576 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007049 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012604 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014039 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012677 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019196 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024591 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019796 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025476 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.011061 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014558 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007167 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008569 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006589 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007193 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007540 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.008695 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007203 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007696 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012952 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015906 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013638 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016723 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009812 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008061 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009163 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009208 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010465 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010495 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012090 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009305 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017714 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008917 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013759 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007646 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007609 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009871 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006769 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006696 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010946 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016970 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021694 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017190 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021499 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008806 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011550 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006853 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010927 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013416 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011947 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013882 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007793 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008590 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006733 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007036 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018978 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.006575 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330431 8.991497 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.956268533465533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4218 % Double Excitation Contribution (+/-): 0.6251 % / 1.9531 % ||T1||/||T2|| : 6.1471 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 | | 0.532985 | | 2 3 | 2 1 | 65 | | 0.377335 | | 3 2 | 1 1 | 33 | | 0.532985 | | 3 2 | 2 1 | 34 | | 0.377335 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010211 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011772 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007549 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012309 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015637 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013488 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006573 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007343 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006525 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011719 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018185 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023599 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.019023 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010735 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014123 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006962 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008328 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016787 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006603 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009906 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010917 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008675 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013534 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007402 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011988 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006685 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007147 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010927 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012079 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006851 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.012232 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.013638 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.007840 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008900 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008963 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010189 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010558 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008682 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016387 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016762 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020985 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013033 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016663 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018043 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020898 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007332 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008584 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009428 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011267 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006709 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006603 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007306 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007657 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008845 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006423 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007336 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006700 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007855 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011837 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014114 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006622 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007955 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006685 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007147 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010927 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012079 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006851 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.012232 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.013638 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011719 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018185 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.023599 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019023 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024644 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010735 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014123 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006962 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008328 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006603 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007306 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007657 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008845 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006423 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007336 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006700 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007855 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012309 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015637 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013488 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016787 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006603 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009906 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007840 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008900 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008963 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010189 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010211 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011772 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008682 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016762 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008675 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013033 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007402 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007332 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009428 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006622 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006525 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010558 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016387 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020985 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016663 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020898 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008584 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011267 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006709 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010917 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013534 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011988 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014114 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007955 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007549 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006573 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007343 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018043 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006423 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9773941788 Total MP2 energy: -107.2808995771 Total CC2 energy: -107.2844922987 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2397083 | 6.52279 | 52609.885 | 92.31 | | ^1A1 | 2 | 0.3043912 | 8.28291 | 66806.147 | 92.68 | | ^1A1 | 3 | 0.3107193 | 8.45510 | 68195.005 | 91.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2389222 | 6.50140 | 52437.352 | 96.90 | | ^3A1 | 2 | 0.2990402 | 8.13730 | 65631.740 | 97.54 | | ^3A1 | 3 | 0.3028351 | 8.24056 | 66464.616 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2387667 | 6.49717 | 52403.224 | 92.34 | | ^1B1 | 2 | 0.3065461 | 8.34154 | 67279.098 | 92.34 | | ^1B1 | 3 | 0.3178975 | 8.65043 | 69770.438 | 92.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2381222 | 6.47963 | 52261.777 | 97.25 | | ^3B1 | 2 | 0.3055245 | 8.31374 | 67054.868 | 97.01 | | ^3B1 | 3 | 0.3159930 | 8.59861 | 69352.440 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2387667 | 6.49717 | 52403.224 | 92.34 | | ^1B2 | 2 | 0.3065461 | 8.34154 | 67279.098 | 92.34 | | ^1B2 | 3 | 0.3178975 | 8.65043 | 69770.438 | 92.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2381222 | 6.47963 | 52261.777 | 97.25 | | ^3B2 | 2 | 0.3055245 | 8.31374 | 67054.868 | 97.01 | | ^3B2 | 3 | 0.3159930 | 8.59861 | 69352.440 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3043914 | 8.28291 | 66806.194 | 92.40 | | ^1A2 | 2 | 0.3055989 | 8.31577 | 67071.212 | 92.63 | | ^1A2 | 3 | 0.3708481 | 10.09129 | 81391.741 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3028331 | 8.24051 | 66464.183 | 97.39 | | ^3A2 | 2 | 0.3053279 | 8.30839 | 67011.719 | 97.26 | | ^3A2 | 3 | 0.3700705 | 10.07013 | 81221.093 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0447840228 2 ^1A1 -106.9801010946 3 ^1A1 -106.9737729908 1 ^3A1 -107.0455701397 2 ^3A1 -106.9854520861 3 ^3A1 -106.9816572213 1 ^1B1 -107.0457256384 2 ^1B1 -106.9779461696 3 ^1B1 -106.9665947896 1 ^3B1 -107.0463701183 2 ^3B1 -106.9789678389 3 ^3B1 -106.9684993292 1 ^1B2 -107.0457256384 2 ^1B2 -106.9779461696 3 ^1B2 -106.9665947896 1 ^3B2 -107.0463701183 2 ^3B2 -106.9789678389 3 ^3B2 -106.9684993292 1 ^1A2 -106.9801008791 2 ^1A2 -106.9788933666 3 ^1A2 -106.9136442352 1 ^3A2 -106.9816591963 2 ^3A2 -106.9791644397 3 ^3A2 -106.9144217643 Total SCF energy: -106.9773941788 Total RSTAR energy: -107.2844922987 Total CCSD energy: -107.2767393829 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2796313 | 7.60915 | 61371.976 | 95.44 | | ^1A1 | 2 | 0.3338616 | 9.08484 | 73274.152 | 95.34 | | ^1A1 | 3 | 0.3495131 | 9.51074 | 76709.265 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2777750 | 7.55864 | 60964.566 | 98.37 | | ^3A1 | 2 | 0.3242131 | 8.82229 | 71156.561 | 98.65 | | ^3A1 | 3 | 0.3303815 | 8.99014 | 72510.347 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2711654 | 7.37879 | 59513.924 | 95.23 | | ^1B1 | 2 | 0.3441048 | 9.36357 | 75522.265 | 95.48 | | ^1B1 | 3 | 0.3506115 | 9.54062 | 76950.335 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2683341 | 7.30174 | 58892.520 | 98.44 | | ^3B1 | 2 | 0.3417906 | 9.30060 | 75014.374 | 98.45 | | ^3B1 | 3 | 0.3473555 | 9.45202 | 76235.709 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2711654 | 7.37879 | 59513.924 | 95.23 | | ^1B2 | 2 | 0.3441048 | 9.36357 | 75522.265 | 95.48 | | ^1B2 | 3 | 0.3506115 | 9.54062 | 76950.335 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2683341 | 7.30174 | 58892.520 | 98.44 | | ^3B2 | 2 | 0.3417906 | 9.30060 | 75014.374 | 98.45 | | ^3B2 | 3 | 0.3473555 | 9.45202 | 76235.709 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3338627 | 9.08487 | 73274.396 | 95.21 | | ^1A2 | 2 | 0.3351877 | 9.12092 | 73565.195 | 95.44 | | ^1A2 | 3 | 0.4068212 | 11.07017 | 89286.931 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3303808 | 8.99012 | 72510.211 | 98.55 | | ^3A2 | 2 | 0.3347185 | 9.10815 | 73462.229 | 98.47 | | ^3A2 | 3 | 0.4056315 | 11.03779 | 89025.816 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9971080844 2 ^1A1 -106.9428777757 3 ^1A1 -106.9272262534 1 ^3A1 -106.9989643797 2 ^3A1 -106.9525262332 3 ^3A1 -106.9463579306 1 ^1B1 -107.0055739888 2 ^1B1 -106.9326346191 3 ^1B1 -106.9261278551 1 ^3B1 -107.0084053135 2 ^3B1 -106.9349487420 3 ^3B1 -106.9293839290 1 ^1B2 -107.0055739888 2 ^1B2 -106.9326346191 3 ^1B2 -106.9261278551 1 ^3B2 -107.0084053135 2 ^3B2 -106.9349487420 3 ^3B2 -106.9293839290 1 ^1A2 -106.9428766677 2 ^1A2 -106.9415516876 3 ^1A2 -106.8699181868 1 ^3A2 -106.9463585480 2 ^3A2 -106.9420208376 3 ^3A2 -106.8711079148 Total SCF energy: -106.9773941788 Total RSTAR energy: -107.2767393829 Total CC3 energy: -107.2866999797 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2755492 | 7.49808 | 60476.066 | 91.48 | | ^1A1 | 2 | 0.3331286 | 9.06489 | 73113.280 | 92.29 | | ^1A1 | 3 | 0.3462229 | 9.42120 | 75987.147 | 91.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2741238 | 7.45929 | 60163.222 | 96.61 | | ^3A1 | 2 | 0.3252091 | 8.84939 | 71375.144 | 97.60 | | ^3A1 | 3 | 0.3304274 | 8.99139 | 72520.423 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2691606 | 7.32423 | 59073.932 | 91.72 | | ^1B1 | 2 | 0.3413751 | 9.28929 | 74923.173 | 91.79 | | ^1B1 | 3 | 0.3495740 | 9.51239 | 76722.631 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2672426 | 7.27204 | 58652.968 | 97.10 | | ^3B1 | 2 | 0.3396396 | 9.24206 | 74542.285 | 96.95 | | ^3B1 | 3 | 0.3468218 | 9.43750 | 76118.582 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2691606 | 7.32423 | 59073.932 | 91.72 | | ^1B2 | 2 | 0.3413751 | 9.28929 | 74923.173 | 91.79 | | ^1B2 | 3 | 0.3495740 | 9.51239 | 76722.631 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2672426 | 7.27204 | 58652.968 | 97.10 | | ^3B2 | 2 | 0.3396396 | 9.24206 | 74542.285 | 96.95 | | ^3B2 | 3 | 0.3468218 | 9.43750 | 76118.582 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3331309 | 9.06495 | 73113.782 | 92.02 | | ^1A2 | 2 | 0.3344961 | 9.10210 | 73413.399 | 92.21 | | ^1A2 | 3 | 0.4056555 | 11.03845 | 89031.100 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3304314 | 8.99150 | 72521.319 | 97.42 | | ^3A2 | 2 | 0.3342112 | 9.09435 | 73350.885 | 97.30 | | ^3A2 | 3 | 0.4047055 | 11.01260 | 88822.587 | 97.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0111507470 2 ^1A1 -106.9535713592 3 ^1A1 -106.9404770604 1 ^3A1 -107.0125761681 2 ^3A1 -106.9614908902 3 ^3A1 -106.9562726147 1 ^1B1 -107.0175393383 2 ^1B1 -106.9453248818 3 ^1B1 -106.9371259463 1 ^3B1 -107.0194573906 2 ^3B1 -106.9470603354 3 ^3B1 -106.9398781983 1 ^1B2 -107.0175393383 2 ^1B2 -106.9453248818 3 ^1B2 -106.9371259463 1 ^3B2 -107.0194573906 2 ^3B2 -106.9470603354 3 ^3B2 -106.9398781983 1 ^1A2 -106.9535690748 2 ^1A2 -106.9522039175 3 ^1A2 -106.8810444364 1 ^3A2 -106.9562685335 2 ^3A2 -106.9524887524 3 ^3A2 -106.8819944905 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24746.006 33492.178 Date and time (Linux) : Thu Jan 23 06:59:37 2020 Host name : nazare082.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 52 minutes 34 seconds Total wall time used in DALTON: 9 hours 18 minutes 14 seconds Date and time (Linux) : Thu Jan 23 06:59:37 2020 Host name : nazare082.cluster