************************************************************************ *************** 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 22:34:00 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 3.200 ******************************************************************* *********** 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 0.86303006 Isotope 1 3 : 0.00000000 0.00000000 -2.33696994 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 -2.3369699437 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.692485 0.000000 1.000000 0.000000 IC 14.692485 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 34397.11 MHz ( 1.147364 cm-1) @ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286 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 4.44 seconds Total CPU time used in HERMIT: 4.75 seconds Total wall time used in HERMIT: 1.20 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 -26.383055 -2.489585 -1.599807 -0.725455 -0.182713 -0.108584 Huckel EWMO eigenvalues for symmetry : 2 -0.735088 -0.124912 Huckel EWMO eigenvalues for symmetry : 3 -0.735088 -0.124912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:34:01 2020 Host name : nazare087.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 -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 -106.878530255 1.82D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975103 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.958886729 9.53D-01 -8.04D-02 4 1 1 0 Virial theorem: -V/T = 2.016568 @ MULPOP Li 0.59; F -0.59; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.985397856 7.70D-02 -2.65D-02 4 1 1 0 Virial theorem: -V/T = 2.001701 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.986036277 2.29D-02 -6.38D-04 4 1 1 0 Virial theorem: -V/T = 2.000762 @ MULPOP Li 0.59; F -0.59; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.986097129 3.78D-03 -6.09D-05 4 1 1 0 Virial theorem: -V/T = 2.000961 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 6 -106.986100714 7.58D-04 -3.59D-06 4 1 1 0 Virial theorem: -V/T = 2.000955 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 7 -106.986100835 1.57D-04 -1.21D-07 4 1 1 0 Virial theorem: -V/T = 2.000955 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 8 -106.986100837 3.14D-05 -1.89D-09 4 1 1 0 Virial theorem: -V/T = 2.000957 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 9 -106.986100837 5.74D-06 -1.51D-10 4 1 1 0 Virial theorem: -V/T = 2.000957 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 10 -106.986100837 9.76D-07 -6.71D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.986100837356 9.76D-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 -26.10236260 -2.45203373 -1.36233615 -0.48251327 -0.01153649 0.04864622 0.05367945 0.13200702 0.16423481 0.17842489 0.22661557 0.33719374 0.41279959 0.45049924 0.48297569 0.50368281 0.62557622 0.68992528 0.79487715 0.84756524 0.98566022 1.12181285 1.22009761 1.23154651 2 B1 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454 0.45610205 0.48209349 0.58785532 0.65184176 0.91733261 1.00498908 1.23704051 1.33777842 1.34879553 1.44829146 1.48155193 1.96601613 2.43755332 2.77065401 4.28078391 4.73931177 3 B2 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454 0.45610205 0.48209349 0.58785532 0.65184176 0.91733261 1.00498908 1.23704051 1.33777842 1.34879553 1.44829146 1.48155193 1.96601613 2.43755332 2.77065401 4.28078391 4.73931177 4 A2 0.16423481 0.45049924 0.50368281 0.98566022 1.22009761 1.23154651 1.33780785 1.96305739 2.08831185 4.83432825 5.69518870 12.14698947 12.14959628 15.21161947 15.51170466 31.72515373 E(LUMO) : -0.01153649 au (symmetry 1) - E(HOMO) : -0.46177763 au (symmetry 3) ------------------------------------------ gap : 0.45024114 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.485 0.939 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.986100837356 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.423600837356 @ Final gradient norm: 0.000000976040 Date and time (Linux) : Wed Jan 22 22:34:02 2020 Host name : nazare087.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 1.0042 -0.0252 0.0093 -0.0050 -0.0406 0.0440 2 Li :s 0.0000 0.0132 0.0367 -0.1236 -0.1274 0.0670 0.0369 3 Li :s 0.0002 0.0276 0.0431 -0.2976 -7.4600 -23.4211 27.9347 4 Li :s 0.0001 -0.0004 0.0312 0.2475 13.1559 42.1089 -49.5302 5 Li :s -0.0000 0.0001 -0.0013 -0.0081 -2.0932 -4.1393 5.3492 6 Li :pz 0.0000 -0.0236 0.0170 -0.0585 0.0266 -0.0295 0.0159 7 Li :pz 0.0002 0.0419 0.0299 -0.0936 0.1260 0.3148 0.2529 8 Li :pz -0.0000 0.0034 0.0045 0.0212 0.0817 -1.1897 -0.3553 9 Li :pz 0.0000 -0.0008 -0.0006 0.0028 0.3901 1.2368 0.8148 10 Li :dxx 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095 11 Li :dyy 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095 12 Li :dzz -0.0000 -0.0023 0.0050 -0.0098 -0.0066 -0.0055 -0.1434 13 Li :dxx -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638 14 Li :dyy -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638 15 Li :dzz 0.0002 -0.0082 0.0020 -0.0186 0.0291 0.0752 0.7069 16 Li :dxx -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152 17 Li :dyy -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152 18 Li :dzz -0.0000 -0.0001 -0.0018 -0.0075 -1.4993 -4.6946 5.2133 19 Li :fxxz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083 20 Li :fyyz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083 22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092 23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092 24 Li :fzzz 0.0000 -0.0036 0.0005 0.0074 0.0055 0.0431 0.0219 25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062 26 Li :g500 0.0000 0.0005 0.0007 -0.0029 0.0125 0.0357 0.0123 27 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345 28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062 29 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345 30 Li :g500 -0.0000 0.0003 0.0007 0.0011 -0.0048 -0.0080 -0.0384 31 F :s 1.0018 -0.0002 -0.0084 -0.0001 -0.0001 -0.0018 -0.0007 32 F :s 0.0069 0.0144 0.9391 0.0598 0.0206 -0.0416 -0.0339 33 F :s 0.0001 -0.0004 0.0092 0.0064 0.0032 0.0223 0.0093 34 F :s -0.0025 -0.0006 -0.0126 -0.0029 0.0127 0.0603 0.0354 35 F :s -0.0036 0.0046 -0.0229 0.0416 -0.0538 -0.4221 -0.2396 36 F :pz -0.0021 -0.0093 -0.0219 0.9167 -0.0285 0.0242 -0.0158 37 F :pz 0.0011 0.0023 0.0022 0.0009 0.0062 0.0246 0.0132 38 F :pz 0.0010 -0.0074 -0.0094 -0.0442 -0.0272 -0.1148 -0.0587 39 F :pz 0.0006 0.0000 0.0120 0.0457 0.0220 0.1475 0.0812 46 F :dxx 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141 47 F :dyy 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141 48 F :dzz 0.0003 0.0013 0.0090 -0.0024 0.0042 0.0252 0.0122 52 F :fxxz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059 53 F :fyyz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059 54 F :fzzz -0.0000 0.0005 0.0004 0.0056 0.0027 0.0121 0.0061 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0492 0.0000 -0.0807 0.0255 -0.0467 0.0167 -0.0000 2 Li :s -0.0647 0.0000 -0.3279 0.0998 -0.0239 -0.2270 -0.0000 3 Li :s -27.8098 -0.0000 -59.2833 -10.0467 -46.5500 52.7670 0.0000 4 Li :s 48.6657 0.0000 101.8352 15.7572 80.2226 -93.7546 -0.0000 5 Li :s -3.7288 -0.0000 -6.6002 -1.1760 -4.1431 4.4263 0.0000 6 Li :pz 0.0227 -0.0000 0.0401 0.0100 -0.0904 0.0045 0.0000 7 Li :pz -0.1227 0.0000 0.8427 -2.5185 -0.9525 -2.0283 -0.0000 8 Li :pz 1.5806 0.0000 -1.3229 2.2618 1.5952 1.0997 -0.0000 9 Li :pz -0.9001 -0.0000 0.5480 -0.7523 -0.5116 -0.3057 0.0000 10 Li :dxx 0.1569 0.3967 0.0427 -0.2566 0.1406 0.3665 -0.8435 11 Li :dyy 0.1569 -0.3967 0.0427 -0.2566 0.1406 0.3665 0.8435 12 Li :dzz -0.1714 -0.0000 0.1145 0.3904 -0.4982 -0.2937 0.0000 13 Li :dxx -0.7245 -1.7787 -0.2785 1.2583 -0.7633 -1.5134 3.9063 14 Li :dyy -0.7245 1.7787 -0.2785 1.2583 -0.7633 -1.5134 -3.9063 15 Li :dzz 0.8406 0.0000 -0.5586 -2.7809 2.4592 0.5900 -0.0000 16 Li :dxx -5.2168 0.8969 -11.9031 -2.1996 -9.5874 12.0480 -0.8385 17 Li :dyy -5.2168 -0.8969 -11.9031 -2.1996 -9.5874 12.0480 0.8385 18 Li :dzz -6.1231 -0.0000 -11.6737 -0.7049 -10.4038 11.4265 0.0000 19 Li :fxxz 0.0204 0.0156 -0.0294 0.0564 0.0373 0.0325 0.0752 20 Li :fyyz 0.0204 -0.0156 -0.0294 0.0564 0.0373 0.0325 -0.0752 21 Li :fzzz 0.0280 0.0000 -0.0248 -0.0504 0.0476 -0.0347 -0.0000 22 Li :fxxz -0.0889 -0.0485 0.0698 0.1428 -0.1484 0.1926 -0.2898 23 Li :fyyz -0.0889 0.0485 0.0698 0.1428 -0.1484 0.1926 0.2898 24 Li :fzzz -0.0547 -0.0000 0.0868 -0.2005 -0.1527 -0.3035 0.0000 25 Li :g500 0.0435 0.1355 -0.0035 -0.0882 0.0410 0.1359 -0.2942 26 Li :g500 0.0870 -0.0000 -0.0071 -0.1764 0.0821 0.2717 0.0000 27 Li :g500 -0.0292 0.1350 0.0195 0.0872 -0.1516 0.0781 -0.2898 28 Li :g500 0.0435 -0.1355 -0.0035 -0.0882 0.0410 0.1359 0.2942 29 Li :g500 -0.0292 -0.1350 0.0195 0.0872 -0.1516 0.0781 0.2898 30 Li :g500 -0.0695 -0.0000 0.0251 0.1226 -0.1948 -0.1141 -0.0000 31 F :s 0.0013 0.0000 -0.0028 0.0080 0.0041 0.0164 -0.0000 32 F :s -0.0547 0.0000 0.0051 -0.1017 0.1292 0.1155 -0.0000 33 F :s -0.0128 -0.0000 0.0351 -0.1347 -0.0322 -0.2040 0.0000 34 F :s 0.0562 0.0000 0.0632 -0.5391 0.0614 -0.4871 -0.0000 35 F :s -0.2413 -0.0000 -0.4486 3.4999 0.0751 3.9258 0.0000 36 F :pz 0.0673 -0.0000 -0.0636 -0.0641 -0.1282 -0.0680 0.0000 37 F :pz 0.0089 0.0000 0.0337 -0.0798 0.0164 -0.0059 -0.0000 38 F :pz -0.0471 0.0000 -0.1505 0.3895 -0.0814 0.0410 -0.0000 39 F :pz 0.1478 0.0000 0.1309 -1.2999 0.0826 -1.0573 -0.0000 43 F :dxx -0.0003 0.0003 0.0025 -0.0113 -0.0019 -0.0156 0.0000 44 F :dyy -0.0003 -0.0003 0.0025 -0.0113 -0.0019 -0.0156 -0.0000 45 F :dzz -0.0017 -0.0000 0.0027 -0.0072 -0.0036 -0.0142 0.0000 46 F :dxx 0.0069 0.0024 0.0339 -0.1987 -0.0098 -0.2365 0.0041 47 F :dyy 0.0069 -0.0024 0.0339 -0.1987 -0.0098 -0.2365 -0.0041 48 F :dzz -0.0104 -0.0000 0.0392 -0.1484 -0.0341 -0.2147 0.0000 52 F :fxxz 0.0040 0.0003 0.0144 -0.0397 0.0065 -0.0061 0.0001 53 F :fyyz 0.0040 -0.0003 0.0144 -0.0397 0.0065 -0.0061 -0.0001 54 F :fzzz 0.0057 -0.0000 0.0152 -0.0423 0.0094 -0.0051 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000 2 Li :px -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000 3 Li :px -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000 4 Li :px 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000 5 Li :dxz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000 6 Li :dxz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000 7 Li :dxz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000 8 Li :fxxx 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809 9 Li :fxyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428 10 Li :fxzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000 11 Li :fxxx 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623 12 Li :fxyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870 13 Li :fxzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000 14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074 15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221 16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000 17 F :px -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000 18 F :px 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000 19 F :px 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000 20 F :px -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000 23 F :dxz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000 27 F :fxxx -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000 28 F :fxyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001 29 F :fxzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000 Orbital 8 9 10 11 1 Li :px -0.1006 0.3268 0.0048 -0.0549 2 Li :px -0.4496 -0.2947 -0.6600 0.0254 3 Li :px -0.3147 2.3574 -0.1056 -0.0251 4 Li :px 0.0934 -0.6378 0.0322 -0.0001 5 Li :dxz 1.4318 0.1360 -0.7088 -3.0028 6 Li :dxz -6.6197 -0.9629 1.9056 11.4234 7 Li :dxz 0.8884 0.1300 -0.8143 -1.2109 8 Li :fxxx -0.0858 0.1593 0.0264 -0.0269 9 Li :fxyy -0.0858 0.1593 0.0264 -0.0269 10 Li :fxzz 0.2387 0.2385 -0.1291 0.2127 11 Li :fxxx 0.2744 -0.4371 0.0788 0.0273 12 Li :fxyy 0.2744 -0.4371 0.0788 0.0273 13 Li :fxzz -0.8422 -0.6854 -0.5673 0.1431 14 Li :g500 0.4839 0.0552 -0.2399 -1.0333 15 Li :g500 0.4839 0.0552 -0.2399 -1.0333 16 Li :g500 0.4931 0.0605 -0.3031 -1.0371 17 F :px 0.2827 0.0605 -0.3614 0.2271 18 F :px 0.1625 0.0422 0.8768 -0.4086 19 F :px -0.6789 -0.1665 -3.9737 1.8337 20 F :px 1.0550 0.2886 3.2980 -1.3265 23 F :dxz 0.0361 0.0124 -0.0827 0.0225 24 F :fxxx 0.0016 0.0000 0.0171 -0.0073 25 F :fxyy 0.0016 0.0000 0.0171 -0.0073 26 F :fxzz 0.0033 0.0012 0.0153 -0.0062 27 F :fxxx 0.0684 0.0167 0.4027 -0.1817 28 F :fxyy 0.0684 0.0167 0.4027 -0.1817 29 F :fxzz 0.0608 0.0131 0.4101 -0.1911 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000 2 Li :py -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000 3 Li :py -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000 4 Li :py 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000 5 Li :dyz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000 6 Li :dyz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000 7 Li :dyz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000 8 Li :fxxy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428 9 Li :fyyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809 10 Li :fyzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000 11 Li :fxxy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870 12 Li :fyyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623 13 Li :fyzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000 14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221 15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074 16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000 17 F :py -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000 18 F :py 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000 19 F :py 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000 20 F :py -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000 23 F :dyz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000 27 F :fxxy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001 28 F :fyyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000 29 F :fyzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000 Orbital 8 9 10 11 1 Li :py -0.1006 0.3268 0.0048 -0.0549 2 Li :py -0.4496 -0.2947 -0.6600 0.0254 3 Li :py -0.3147 2.3574 -0.1056 -0.0251 4 Li :py 0.0934 -0.6378 0.0322 -0.0001 5 Li :dyz 1.4318 0.1360 -0.7088 -3.0028 6 Li :dyz -6.6197 -0.9629 1.9056 11.4234 7 Li :dyz 0.8884 0.1300 -0.8143 -1.2109 8 Li :fxxy -0.0858 0.1593 0.0264 -0.0269 9 Li :fyyy -0.0858 0.1593 0.0264 -0.0269 10 Li :fyzz 0.2387 0.2385 -0.1291 0.2127 11 Li :fxxy 0.2744 -0.4371 0.0788 0.0273 12 Li :fyyy 0.2744 -0.4371 0.0788 0.0273 13 Li :fyzz -0.8422 -0.6854 -0.5673 0.1431 14 Li :g500 0.4839 0.0552 -0.2399 -1.0333 15 Li :g500 0.4839 0.0552 -0.2399 -1.0333 16 Li :g500 0.4931 0.0605 -0.3031 -1.0371 17 F :py 0.2827 0.0605 -0.3614 0.2271 18 F :py 0.1625 0.0422 0.8768 -0.4086 19 F :py -0.6789 -0.1665 -3.9737 1.8337 20 F :py 1.0550 0.2886 3.2980 -1.3265 23 F :dyz 0.0361 0.0124 -0.0827 0.0225 24 F :fxxy 0.0016 0.0000 0.0171 -0.0073 25 F :fyyy 0.0016 0.0000 0.0171 -0.0073 26 F :fyzz 0.0033 0.0012 0.0153 -0.0062 27 F :fxxy 0.0684 0.0167 0.4027 -0.1817 28 F :fyyy 0.0684 0.0167 0.4027 -0.1817 29 F :fyzz 0.0608 0.0131 0.4101 -0.1911 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7934 1.6869 0.7805 3.0984 0.0877 0.0000 0.2563 2 Li :dxy -3.5573 -7.8126 -3.6934 -11.5292 -0.3371 -0.0000 -0.9440 3 Li :dxy 1.7937 1.6770 0.7192 1.4502 0.0386 0.0000 0.1002 4 Li :fxyz 0.0312 -0.1504 0.3625 -0.1533 0.2697 -0.0000 1.5434 5 Li :fxyz -0.0969 0.5796 -1.1398 0.0838 -0.2043 -0.0000 -1.0205 6 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 -0.2887 0.0785 7 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 0.2887 0.0785 8 Li :g500 0.2700 0.5796 0.3008 1.0837 -0.6018 0.0000 0.1599 10 F :dxy 0.0006 -0.0001 -0.0044 0.0006 -0.0044 -0.0000 0.0121 11 F :dxy 0.0049 -0.0082 -0.0012 0.0038 -0.0425 0.0000 0.1174 13 F :fxyz 0.0006 -0.0002 0.0063 0.0006 -0.0282 -0.0000 0.0082 Orbital 8 9 10 1 Li :dxy -0.8249 -0.0808 0.1414 2 Li :dxy 9.9249 0.6468 -0.4390 3 Li :dxy -0.9600 -0.0533 0.0422 4 Li :fxyz 0.0244 -0.3785 0.2450 5 Li :fxyz -0.0075 -0.0315 -0.1311 6 Li :g500 -1.0976 -0.0333 0.0299 7 Li :g500 -1.0976 -0.0333 0.0299 8 Li :g500 -1.0803 -0.4499 0.1374 9 F :dxy -0.0010 0.0021 -0.0275 10 F :dxy -0.0058 0.1214 -0.0265 11 F :dxy -0.0517 1.2243 -0.0090 12 F :fxyz 0.0011 -0.0003 -0.0932 13 F :fxyz -0.0072 0.0099 1.0529 14 F :g500 0.0009 -0.0269 -0.0188 15 F :g500 0.0009 -0.0269 -0.0188 16 F :g500 0.0013 -0.0263 -0.0197 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 22:34:02 2020 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3603729125208872 Iter. 1: Coupled cluster CC2 energy : -107.3601937996221665 Iter. 2: Coupled cluster CC2 energy : -107.3638728590665750 Iter. 3: Coupled cluster CC2 energy : -107.3652680873808976 Iter. 4: Coupled cluster CC2 energy : -107.3651622296348052 Iter. 5: Coupled cluster CC2 energy : -107.3651383333725278 Iter. 6: Coupled cluster CC2 energy : -107.3651874533878186 Iter. 7: Coupled cluster CC2 energy : -107.3651963841001020 Iter. 8: Coupled cluster CC2 energy : -107.3651930424655916 Iter. 9: Coupled cluster CC2 energy : -107.3651927738507652 Iter. 10: Coupled cluster CC2 energy : -107.3651924583140271 Iter. 11: Coupled cluster CC2 energy : -107.3651922867019834 Iter. 12: Coupled cluster CC2 energy : -107.3651923606691980 Iter. 13: Coupled cluster CC2 energy : -107.3651923772775518 Iter. 14: Coupled cluster CC2 energy : -107.3651923460828357 Iter. 15: Coupled cluster CC2 energy : -107.3651923439180393 CC2 energy converged to within 0.10D-07 is -107.365192343918 Final 2-norm of the CC vector function: 2.17747199D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total MP2 energy: -107.3603729125 Total CC2 energy: -107.3651923439 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2065968749 5.6217869406 2 0.2544958417 6.9251841277 3 0.2586953668 7.0394590205 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.158595468975662 @@ 1 2 -107.110696502240486 @@ 1 3 -107.106496977074045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4279 % Double Excitation Contribution : 8.5721 % ||T1||/||T2|| : 3.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.839494 | | 1 1 | 2 4 | 170 | | -0.405047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062483 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.077491 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062103 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.077491 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6556 % Double Excitation Contribution : 8.3444 % ||T1||/||T2|| : 3.3142 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 | 225 | | -0.569428 | | 2 2 | 2 1 | 226 | | 0.323840 | | 3 3 | 1 1 | 256 | | 0.569428 | | 3 3 | 2 1 | 257 | | -0.323840 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.067237 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.191474 Printed all double excitations greater than 0.057773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4994 % Double Excitation Contribution : 9.5006 % ||T1||/||T2|| : 3.0864 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 | 225 | | 0.587537 | | 2 2 | 2 1 | 226 | | -0.301577 | | 3 3 | 1 1 | 256 | | 0.587537 | | 3 3 | 2 1 | 257 | | -0.301577 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068174 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.068174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190262 Printed all double excitations greater than 0.061646 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2054529833 5.5906600657 2 0.2507963339 6.8245154006 3 0.2536765849 6.9028910159 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.159739360618161 @@ 1 2 -107.114396010002650 @@ 1 3 -107.111515759050135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6593 % Double Excitation Contribution (+/-): 1.2079 % / 2.1328 % ||T1||/||T2|| : 5.3790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.855171 | | 1 1 | 2 4 | 170 | | -0.420100 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039373 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0937 % Double Excitation Contribution (+/-): 1.1751 % / 1.7312 % ||T1||/||T2|| : 5.7800 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 | 225 | | 0.568982 | | 2 2 | 2 1 | 226 | | -0.341381 | | 3 3 | 1 1 | 256 | | 0.568982 | | 3 3 | 2 1 | 257 | | -0.341381 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007960 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008737 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007072 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008231 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008755 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010460 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010910 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008864 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009392 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007475 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008165 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.013199 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013785 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007794 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008163 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017157 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018225 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009317 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009887 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010652 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011191 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007021 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007303 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006909 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012416 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013415 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007257 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007818 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014219 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015079 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008407 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008854 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007085 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007960 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008737 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007072 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008231 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008755 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010460 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010910 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008864 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009392 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007475 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008165 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.013199 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013785 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007794 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008163 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017157 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018225 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009317 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009887 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010652 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011191 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007021 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007303 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006909 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.012416 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.013415 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007257 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007818 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014219 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015079 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008407 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008854 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007085 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010448 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.027540 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011213 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023541 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018978 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010583 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007937 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007410 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012785 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013496 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010052 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026183 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022364 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009068 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026659 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023911 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011926 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009679 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018871 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020497 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014982 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016556 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008071 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009132 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007055 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022364 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009068 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017577 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015654 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011073 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008939 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010768 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011691 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007572 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008686 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026659 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023911 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015654 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011073 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009535 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.011926 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009679 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008939 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018871 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020497 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010768 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011691 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014982 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016556 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007572 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008686 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008071 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009132 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007055 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010448 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027540 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011213 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023541 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.018978 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010583 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007937 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007410 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012785 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013496 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.006819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9505 % Double Excitation Contribution (+/-): 0.9208 % / 2.1287 % ||T1||/||T2|| : 5.6385 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 | 225 | | 0.580631 | | 2 2 | 2 1 | 226 | | -0.334998 | | 3 3 | 1 1 | 256 | | -0.580631 | | 3 3 | 2 1 | 257 | | 0.334998 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007049 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008128 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008979 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007239 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008425 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007760 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010461 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011421 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008998 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009708 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007660 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008457 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.013336 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.014291 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007478 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008270 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017482 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018777 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009073 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009860 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010836 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011504 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007291 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.007091 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012688 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013764 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007120 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007746 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014544 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015446 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008271 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008745 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007235 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007049 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.008128 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008979 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | -0.007239 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008425 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007760 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010461 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011421 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008998 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009708 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007660 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008457 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.013336 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014291 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007478 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008270 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017482 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018777 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009073 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009860 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010836 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011504 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007291 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.007091 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012688 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013764 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007120 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007746 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014544 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015446 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008271 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008745 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007235 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011046 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028668 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011643 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024212 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019453 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010839 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008109 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007575 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012979 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013444 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009918 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.029239 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008942 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024768 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.023249 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.029498 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009357 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013211 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019761 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020812 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015806 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016547 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008662 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008983 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008942 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024768 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019174 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010518 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016729 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009704 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011022 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011420 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007925 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008074 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023249 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.029498 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010518 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016729 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009752 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.009357 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013211 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009704 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019761 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020812 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011022 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011420 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.015806 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.016547 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007925 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008074 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008662 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008983 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.011046 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.028668 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.011643 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024212 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.019453 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010839 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008109 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007575 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012979 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013444 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.006985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1916792353 5.2158573156 2 0.2700952501 7.3496656240 3 0.2731320401 7.4323008838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.173513108663428 @@ 2 2 -107.095097093808135 @@ 2 3 -107.092060303797723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2226 % Double Excitation Contribution : 8.7774 % ||T1||/||T2|| : 3.2238 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 | 125 | | 0.837527 | | 1 2 | 2 1 | 126 | | -0.403166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061675 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089584 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.069565 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077488 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5850 % Double Excitation Contribution : 8.4150 % ||T1||/||T2|| : 3.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.800201 | | 2 1 | 2 4 | 95 | | -0.465599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.060474 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075123 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058750 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076717 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5280 % Double Excitation Contribution : 8.4720 % ||T1||/||T2|| : 3.2869 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 | 125 | | -0.192884 | | 1 2 | 2 1 | 126 | | -0.287138 | | 1 2 | 3 1 | 127 | | -0.796648 | | 1 2 | 4 1 | 128 | | -0.296823 | | 1 2 | 7 1 | 131 | | -0.246318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.087533 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.065420 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.074875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191341 Printed all double excitations greater than 0.058213 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913192708 5.2060621834 2 0.2693127877 7.3283737383 3 0.2710765405 7.3763678948 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.173873073159243 @@ 2 2 -107.095879556236440 @@ 2 3 -107.094115803383275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 1.0463 % / 2.2071 % ||T1||/||T2|| : 5.4532 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 | 125 | | 0.857288 | | 1 2 | 2 1 | 126 | | -0.417901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044857 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.036280 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8053 % Double Excitation Contribution (+/-): 1.0813 % / 2.1134 % ||T1||/||T2|| : 5.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.803242 | | 2 1 | 2 4 | 95 | | -0.476247 | | 2 1 | 3 4 | 96 | | 0.198607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037630 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution (+/-): 1.0250 % / 2.1363 % ||T1||/||T2|| : 5.5347 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 | 125 | | -0.213588 | | 1 2 | 2 1 | 126 | | -0.290086 | | 1 2 | 3 1 | 127 | | -0.789281 | | 1 2 | 4 1 | 128 | | -0.313126 | | 1 2 | 7 1 | 131 | | -0.272258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041367 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1916792353 5.2158573156 2 0.2700952501 7.3496656240 3 0.2731320401 7.4323008838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.173513108663457 @@ 3 2 -107.095097093808135 @@ 3 3 -107.092060303797737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2226 % Double Excitation Contribution : 8.7774 % ||T1||/||T2|| : 3.2238 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 | 141 | | 0.837527 | | 1 3 | 2 1 | 142 | | -0.403166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077488 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061143 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061675 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089584 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.069565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5850 % Double Excitation Contribution : 8.4150 % ||T1||/||T2|| : 3.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.800201 | | 3 1 | 2 4 | 95 | | -0.465599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.060474 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076717 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059265 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075123 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5280 % Double Excitation Contribution : 8.4720 % ||T1||/||T2|| : 3.2869 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 | 141 | | -0.192884 | | 1 3 | 2 1 | 142 | | -0.287138 | | 1 3 | 3 1 | 143 | | -0.796648 | | 1 3 | 4 1 | 144 | | -0.296823 | | 1 3 | 7 1 | 147 | | -0.246318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.074875 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.087533 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.065420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191341 Printed all double excitations greater than 0.058213 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913192708 5.2060621834 2 0.2693127877 7.3283737383 3 0.2710765405 7.3763678948 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.173873073159285 @@ 3 2 -107.095879556236440 @@ 3 3 -107.094115803383332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7466 % Double Excitation Contribution (+/-): 1.0463 % / 2.2071 % ||T1||/||T2|| : 5.4532 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 | 141 | | 0.857288 | | 1 3 | 2 1 | 142 | | -0.417901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039609 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044857 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.036280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8053 % Double Excitation Contribution (+/-): 1.0813 % / 2.1134 % ||T1||/||T2|| : 5.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.803242 | | 3 1 | 2 4 | 95 | | -0.476247 | | 3 1 | 3 4 | 96 | | 0.198607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037811 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution (+/-): 1.0250 % / 2.1363 % ||T1||/||T2|| : 5.5347 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 | 141 | | -0.213588 | | 1 3 | 2 1 | 142 | | -0.290086 | | 1 3 | 3 1 | 143 | | -0.789281 | | 1 3 | 4 1 | 144 | | -0.313126 | | 1 3 | 7 1 | 147 | | -0.272258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.036943 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2544960457 6.9251896800 2 0.2557197447 6.9584882239 3 0.3210329849 8.7357518967 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.110696298198107 @@ 4 2 -107.109472599187797 @@ 4 3 -107.044159358998115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3205 % Double Excitation Contribution : 8.6795 % ||T1||/||T2|| : 3.2437 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 | 96 | | 0.568395 | | 2 3 | 2 1 | 97 | | -0.323254 | | 3 2 | 1 1 | 65 | | 0.568379 | | 3 2 | 2 1 | 66 | | -0.323245 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061676 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.191124 Printed all double excitations greater than 0.058922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5804 % Double Excitation Contribution : 8.4196 % ||T1||/||T2|| : 3.2980 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 | 96 | | -0.571501 | | 2 3 | 2 1 | 97 | | 0.320858 | | 3 2 | 1 1 | 65 | | 0.571701 | | 3 2 | 2 1 | 66 | | -0.320971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061326 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.191395 Printed all double excitations greater than 0.058033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9865 % Double Excitation Contribution : 9.0135 % ||T1||/||T2|| : 3.1772 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 | 96 | | 0.344055 | | 2 3 | 2 1 | 97 | | 0.551646 | | 3 2 | 1 1 | 65 | | 0.344231 | | 3 2 | 2 1 | 66 | | 0.551933 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023559 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022388 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041252 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.014559 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029997 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025715 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012893 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020969 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019025 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036378 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026308 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022822 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013412 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029755 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.013912 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030063 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040217 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059072 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027090 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045682 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.036090 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020531 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012047 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015045 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014087 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012620 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012284 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.012679 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017172 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024532 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012665 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017024 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018929 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020964 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019014 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036355 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026299 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022811 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014782 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021798 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018610 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015621 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.027549 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012456 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035701 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022697 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012863 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.026662 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029739 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.013905 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020520 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012041 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015037 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014080 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014233 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012292 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012686 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017180 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024541 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012669 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017032 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018941 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017062 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.016092 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026674 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036337 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052185 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024425 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040424 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.031505 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017927 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.013532 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012537 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023554 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022374 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041225 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.014550 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029986 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025703 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012886 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026664 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036319 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052157 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024413 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040402 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.031487 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014787 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021810 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018620 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015630 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.027564 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012463 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035720 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022710 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012870 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.026677 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.014076 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012637 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014223 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013404 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017053 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.016085 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017918 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.013525 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012531 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030050 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040199 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059040 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027075 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045657 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.036070 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012616 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.014072 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.012009 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536746821 6.9028392398 2 0.2555151961 6.9529221732 3 0.3208521231 8.7308303966 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.111517661786252 @@ 4 2 -107.109677147794827 @@ 4 3 -107.044340220805950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9504 % Double Excitation Contribution (+/-): 0.9208 % / 2.1287 % ||T1||/||T2|| : 5.6384 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 | 96 | | 0.580604 | | 2 3 | 2 1 | 97 | | -0.335050 | | 3 2 | 1 1 | 65 | | 0.580615 | | 3 2 | 2 1 | 66 | | -0.335056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007048 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008126 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008978 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007238 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008424 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015502 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018955 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030871 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013221 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023918 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019205 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010629 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007854 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007465 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013734 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008938 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016853 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023248 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027291 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009359 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011634 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019763 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021110 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015806 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016795 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008661 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009191 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007046 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008273 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008747 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007270 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009997 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015763 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007919 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013156 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009688 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008997 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009707 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007659 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008456 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013337 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014292 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017483 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018779 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010837 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011505 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.007091 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012688 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013764 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014543 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015445 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007234 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013735 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016853 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027290 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011634 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021110 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016795 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009191 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007479 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008272 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009075 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009863 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007293 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007122 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007748 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008273 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008747 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007759 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010460 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011419 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008997 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009708 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007659 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008456 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013337 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014292 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017483 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018779 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010837 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011505 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007091 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012689 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013764 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014543 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015445 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009181 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010523 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013954 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007375 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011024 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011715 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007928 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008309 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.007048 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008126 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008978 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | 0.007238 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008424 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007046 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015502 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018955 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030870 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013220 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023918 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019205 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010629 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008938 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009181 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013953 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007375 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011714 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008309 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007234 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007480 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008272 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009076 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009863 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007293 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007122 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007748 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007759 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010460 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011419 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007854 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007465 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007271 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009997 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015762 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007919 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013156 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009688 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023247 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010523 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009358 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019762 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011024 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015806 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007927 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.006985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8187 % Double Excitation Contribution (+/-): 0.9496 % / 2.2317 % ||T1||/||T2|| : 5.5166 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 | 96 | | -0.587396 | | 2 3 | 2 1 | 97 | | 0.329934 | | 3 2 | 1 1 | 65 | | 0.587504 | | 3 2 | 2 1 | 66 | | -0.329991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007147 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008237 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009102 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007335 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008538 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.017840 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020330 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031763 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013665 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024330 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019495 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010792 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007963 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007571 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014254 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009341 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017397 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024074 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027868 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009679 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011865 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020342 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021326 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.016112 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016986 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008834 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009285 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008173 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008640 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009653 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011180 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016086 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008149 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013089 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009579 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009138 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009851 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007772 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008592 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013537 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014495 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017742 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019050 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010982 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011658 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007204 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012866 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013956 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014741 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015656 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007331 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014252 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017394 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027863 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011862 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021322 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016983 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009283 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007415 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008184 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008977 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009743 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007213 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007655 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008172 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008638 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007881 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010631 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011593 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009139 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009853 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007774 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008594 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013540 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014498 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017746 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019054 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010984 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011660 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007205 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012868 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013959 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014743 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015658 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009584 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010752 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013979 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007557 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011247 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011481 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007860 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008142 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007146 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.008236 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.009100 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | -0.007333 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008537 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.017838 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020327 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031757 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013662 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024325 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.019492 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010790 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009340 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009582 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013976 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007556 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011480 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008141 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007332 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007416 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008185 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008978 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009744 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007214 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007656 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007880 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.010629 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011590 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007962 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007570 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009651 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011178 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016083 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008148 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013087 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009578 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.024070 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010750 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009676 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020338 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011246 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.016109 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007859 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.007135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5412 % Double Excitation Contribution (+/-): 1.1154 % / 2.3434 % ||T1||/||T2|| : 5.2831 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 | 96 | | 0.360615 | | 2 3 | 2 1 | 97 | | 0.563666 | | 3 2 | 1 1 | 65 | | 0.360292 | | 3 2 | 2 1 | 66 | | 0.563156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010879 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014029 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021735 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008321 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015743 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013440 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009526 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023581 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012275 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018413 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019184 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009278 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012810 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013812 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011056 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011927 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014269 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015160 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016863 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017716 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029868 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012851 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023232 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018408 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010427 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007710 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008658 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009027 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012033 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012864 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008237 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008937 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009308 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009936 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009532 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012286 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019201 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013826 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011938 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007523 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010140 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.011108 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008432 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009488 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007971 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012867 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.014042 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.016877 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.018211 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010834 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011573 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.012472 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.013601 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014283 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015175 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010437 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007718 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007474 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008650 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009020 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012022 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012852 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008228 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008928 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009299 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009927 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.007851 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008694 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.008200 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015133 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015735 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023414 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026355 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011492 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019002 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020552 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014958 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016066 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008447 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009099 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010887 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014040 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021754 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008328 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015759 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013454 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023604 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015148 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015753 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026381 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011502 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020567 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016080 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007516 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010129 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.011096 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008423 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009479 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007963 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012857 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.014032 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.016865 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018198 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010826 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011564 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.012462 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.013590 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007481 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.007860 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008704 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.008209 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009107 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016879 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017738 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029898 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012863 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023249 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018424 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018429 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023437 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009286 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012821 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019016 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011066 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014971 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.007439 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3651923439180393 Iter. 1: Coupled cluster CCSD energy : -107.3532800228116457 Iter. 2: Coupled cluster CCSD energy : -107.3573624252132817 Iter. 3: Coupled cluster CCSD energy : -107.3597732128951492 Iter. 4: Coupled cluster CCSD energy : -107.3595543780508876 Iter. 5: Coupled cluster CCSD energy : -107.3594468686908812 Iter. 6: Coupled cluster CCSD energy : -107.3594226435536143 Iter. 7: Coupled cluster CCSD energy : -107.3594121935935135 Iter. 8: Coupled cluster CCSD energy : -107.3594066040716370 Iter. 9: Coupled cluster CCSD energy : -107.3594074189774119 Iter. 10: Coupled cluster CCSD energy : -107.3594074539929721 Iter. 11: Coupled cluster CCSD energy : -107.3594076017526646 Iter. 12: Coupled cluster CCSD energy : -107.3594076536358273 Iter. 13: Coupled cluster CCSD energy : -107.3594076252594363 Iter. 14: Coupled cluster CCSD energy : -107.3594075945398600 Iter. 15: Coupled cluster CCSD energy : -107.3594075874691782 CCSD energy converged to within 0.10D-07 is -107.359407587469 Final 2-norm of the CC vector function: 1.67543575D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total RSTAR energy: -107.3651923439 Total CCSD energy: -107.3594075875 +--------------------------------------------+ ! 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: 87940 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 0.2480931754 6.7509587168 2 0.2897422334 7.8842872359 3 0.3044738027 8.2851536258 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.111314412027951 @@ 1 2 -107.069665354031827 @@ 1 3 -107.054933784817791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1914 % Double Excitation Contribution : 4.8086 % ||T1||/||T2|| : 4.4493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.831226 | | 1 1 | 2 4 | 170 | | -0.438102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.047317 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.047132 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.044746 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044556 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.044746 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1008 % Double Excitation Contribution : 4.8992 % ||T1||/||T2|| : 4.4058 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 | 225 | | -0.541696 | | 2 2 | 2 1 | 226 | | 0.361700 | | 3 3 | 1 1 | 256 | | 0.541696 | | 3 3 | 2 1 | 257 | | -0.361700 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010591 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009022 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013996 | | 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.009138 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.009537 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013274 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.011891 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010586 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.017166 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.012354 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.024005 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015655 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015720 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.012157 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009674 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019220 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013047 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022725 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.015662 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011281 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010591 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009022 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013996 | | 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.009138 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.009537 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013274 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.011891 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010586 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.017166 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.012354 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024005 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.015655 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.015720 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.012157 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009674 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019220 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013047 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022725 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.015662 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011281 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.016369 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.032155 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.043003 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.020671 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038185 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.031419 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.018623 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011418 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.014746 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013664 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011256 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.014692 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031876 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.017662 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026776 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.019514 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.013152 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010510 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012727 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.013300 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015425 | | 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | -0.010145 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.009958 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.025576 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.010748 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.027596 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.023802 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.013534 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011052 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010291 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009036 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014076 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018019 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014307 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.009239 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.025576 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.014076 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.010748 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.027596 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018019 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.023802 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.014307 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.013534 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009239 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011052 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010291 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009036 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016369 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032155 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043003 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.020671 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.038185 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.031419 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.018623 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011418 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.014746 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013664 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.011256 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.014692 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031876 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.017662 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026776 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.019514 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013152 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010510 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012727 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.013300 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015425 | | 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | 0.010145 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.009958 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010891 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010944 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010944 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.008854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9667 % Double Excitation Contribution : 5.0333 % ||T1||/||T2|| : 4.3437 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 | 225 | | 0.590851 | | 2 2 | 2 1 | 226 | | -0.320605 | | 3 3 | 1 1 | 256 | | 0.590851 | | 3 3 | 2 1 | 257 | | -0.320605 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011345 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009757 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015032 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010253 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.014345 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.011825 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.010851 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.017578 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.009552 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.025230 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012585 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016327 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.009860 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010648 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020455 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.010872 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024263 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013190 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012202 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.009056 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011345 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009757 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.015032 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010253 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.014345 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.011825 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010851 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.017578 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.009552 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025230 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012585 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.016327 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009860 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010648 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020455 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.010872 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024263 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013190 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012202 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.009056 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017706 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032438 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043499 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.020681 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039861 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.033815 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.019762 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012242 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015756 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015002 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.012314 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012855 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.025325 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.014325 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.021802 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.016582 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011033 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028705 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026009 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034281 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.016172 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.030547 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.025838 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.014681 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.008977 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011751 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011280 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | -0.009741 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026009 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020538 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019430 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.011324 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016423 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.012215 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034281 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019430 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.009372 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.016172 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.011324 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.030547 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016423 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.025838 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.012215 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.014681 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008977 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011751 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011280 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009741 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017706 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032438 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043499 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.020681 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039861 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.033815 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.019762 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012242 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015756 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015002 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.012314 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012855 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025325 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.014325 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.021802 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.016582 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.011033 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011828 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011828 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011828 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.008974 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.2446079786 6.6561216876 2 0.2819582259 7.6724736158 3 0.2869412873 7.8080696133 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.114799608830751 @@ 1 2 -107.077449361579710 @@ 1 3 -107.072466300209015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3489 % Double Excitation Contribution (+/-): 0.4806 % / 1.1705 % ||T1||/||T2|| : 7.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.826651 | | 1 1 | 2 4 | 170 | | -0.449392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.005467 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.006735 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006393 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006786 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.005730 | | 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005471 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008045 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006717 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011177 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.006012 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006199 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.010390 | | 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005649 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007552 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.009909 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008573 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.008611 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.016217 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007650 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.022826 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.015978 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.008293 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.018583 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023400 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.012121 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005702 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006424 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | -0.005158 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.008897 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.012148 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.009114 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.010092 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.012875 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.006726 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005633 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006193 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008718 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009901 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011302 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013023 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019158 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.022353 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.009318 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.010777 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018436 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022242 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.014369 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.017522 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.008862 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.010366 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005345 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006123 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007402 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009230 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006013 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006671 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.006130 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.008237 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.005296 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005908 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007117 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009985 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011970 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.005154 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.006120 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009982 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012193 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007343 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009125 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.005769 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.005204 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006193 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008718 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009901 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011302 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013023 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019158 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.022353 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.009318 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.010777 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018436 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022242 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.014369 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.017522 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.008862 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.010366 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005345 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006123 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007402 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009230 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006013 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006671 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.006130 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.008237 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.005296 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005908 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007117 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009985 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011970 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.005154 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.006120 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009982 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012193 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007343 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009125 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.005769 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.005204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.005140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5104 % Double Excitation Contribution (+/-): 0.5220 % / 0.9675 % ||T1||/||T2|| : 8.1323 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 | 225 | | 0.521495 | | 2 2 | 2 1 | 226 | | -0.372856 | | 2 2 | 3 1 | 227 | | 0.222684 | | 3 3 | 1 1 | 256 | | 0.521495 | | 3 3 | 2 1 | 257 | | -0.372856 | | 3 3 | 3 1 | 258 | | 0.222684 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.004930 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005129 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006621 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006342 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005096 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005675 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005156 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007373 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008170 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005677 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006233 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009963 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011479 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006949 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008001 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006644 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007539 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005641 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006191 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007741 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009225 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005699 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006698 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009244 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010924 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006940 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008052 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005448 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.004930 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005129 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006621 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006342 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005096 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005675 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.005156 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.007373 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008170 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.005677 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006233 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009963 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011479 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006949 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008001 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006644 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007539 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005641 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006191 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007741 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009225 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005699 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006698 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009244 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010924 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006940 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008052 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005448 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014725 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.006304 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016783 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014786 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.008566 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005385 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007010 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006539 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005481 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008486 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011563 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009703 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006153 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005312 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005395 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005735 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011193 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011107 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014547 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011747 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006917 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.004965 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012080 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.012996 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009684 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011311 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005522 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.006432 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005279 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004920 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011107 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010600 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011396 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006731 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006460 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009127 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008946 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006246 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007242 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014547 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011747 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011396 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006731 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009936 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.004925 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005916 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.006917 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.004965 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.006460 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.004925 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012080 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.012996 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009127 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008946 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005916 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009684 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011311 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006246 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007242 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.005522 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006432 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005279 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004920 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014725 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.006304 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016783 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014786 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.008566 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005385 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007010 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006539 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005481 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008486 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011563 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009703 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006153 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005312 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005395 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005735 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005261 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005261 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005261 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.004882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4323 % Double Excitation Contribution (+/-): 0.3762 % / 1.1915 % ||T1||/||T2|| : 7.9238 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 | 225 | | 0.540294 | | 2 2 | 2 1 | 226 | | -0.371227 | | 2 2 | 3 1 | 227 | | 0.201659 | | 3 3 | 1 1 | 256 | | -0.540294 | | 3 3 | 2 1 | 257 | | 0.371227 | | 3 3 | 3 1 | 258 | | -0.201659 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005278 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005203 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006982 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006627 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005053 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005984 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005317 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007343 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008621 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005303 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006430 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010093 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012026 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006640 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008119 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006692 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007894 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005387 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006305 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007898 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009624 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005520 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006753 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009436 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011381 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006730 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008105 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005649 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005278 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.005203 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006982 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006627 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.005053 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.005984 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005317 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007343 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008621 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.005303 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006430 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010093 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012026 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006640 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008119 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006692 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.007894 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005387 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006305 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007898 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009624 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005520 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006753 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009436 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011381 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006730 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008105 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005649 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015682 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.006683 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017599 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015421 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.008932 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005605 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007290 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006800 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005676 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008834 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011747 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009754 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006198 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005332 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005109 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005310 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.013295 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013088 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010849 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.017271 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008261 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011557 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014840 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009802 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012069 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005510 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007000 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005553 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005137 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013088 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.012191 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006052 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013062 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007371 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007798 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010727 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005895 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007575 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005125 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.010849 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017271 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006052 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013062 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.010764 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005498 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006435 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008261 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007371 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005498 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011557 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014840 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007798 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010727 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006435 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009802 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012069 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.005895 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007575 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.005510 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.007000 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.005125 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005553 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005137 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.015682 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.006683 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017599 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015421 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.008932 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005605 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007290 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006800 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005676 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008834 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011747 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009754 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.006198 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005332 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005109 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | -0.005310 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005457 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005402 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005402 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.005008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.2306822490 6.2771833091 2 0.3077810338 8.3751479628 3 0.3110907374 8.4652095794 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.128725338425895 @@ 2 2 -107.051626553687356 @@ 2 3 -107.048316850073846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0197 % Double Excitation Contribution : 4.9803 % ||T1||/||T2|| : 4.3680 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 | 125 | | 0.831097 | | 1 2 | 2 1 | 126 | | -0.434142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.057262 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.056829 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.046694 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.045358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2143 % Double Excitation Contribution : 4.7857 % ||T1||/||T2|| : 4.4605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.754930 | | 2 1 | 2 4 | 95 | | -0.519887 | | 2 1 | 3 4 | 96 | | 0.252318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010324 | | 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009924 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014930 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012085 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.020563 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.010752 | | 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018762 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013769 | | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.012038 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009033 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.020320 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.018630 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.015365 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.029728 | | 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.014276 | | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.042724 | | 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.027457 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.018277 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.023318 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041036 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.018347 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.039922 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.032936 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.018227 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | 0.010746 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.016000 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012460 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014592 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.009402 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.015334 | | 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.013435 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.008812 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.022288 | | 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011419 | | 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029319 | | 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.021447 | | 2 1 1 1 | 19 27 1 3 | 19 139 | 27067 | 0.009011 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | -0.023564 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029630 | | 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015247 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015726 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019208 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.029253 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.015346 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.028856 | | 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.020721 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.013517 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012133 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.010250 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012558 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.016677 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027608 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.014051 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.027760 | | 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.020564 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.013044 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011722 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.010119 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.009857 | | 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013994 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.010315 | | 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013008 | | 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.010115 | | 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | -0.008844 | | 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011249 | | 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.009580 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.010273 | | 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009552 | | 1 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008781 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011153 | | 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | -0.009010 | | 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.009314 | | 1 1 2 1 | 42 36 1 2 | 166 92 | 18002 | 0.008774 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.011131 | | 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | -0.008998 | | 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.009296 | | 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.016587 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | 0.033587 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041847 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009727 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021395 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.010707 | | 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.011389 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.020769 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.025291 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.042486 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.019268 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.040834 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.033215 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.018557 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | 0.010893 | | 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.010097 | | 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.013887 | | 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | -0.012814 | | 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | -0.009279 | | 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011540 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011539 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.015729 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | -0.014309 | | 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.010471 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.016296 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012521 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | -0.014706 | | 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.012866 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | -0.012625 | | 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.009937 | | 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.009615 | | 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | 0.010219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.008750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1539 % Double Excitation Contribution : 4.8461 % ||T1||/||T2|| : 4.4312 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 | 125 | | -0.232794 | | 1 2 | 2 1 | 126 | | -0.242039 | | 1 2 | 3 1 | 127 | | -0.785167 | | 1 2 | 4 1 | 128 | | -0.318357 | | 1 2 | 7 1 | 131 | | -0.299271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.054744 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.052685 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.047616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.2283774531 6.2144666205 2 0.3053350686 8.3085898641 3 0.3072874296 8.3617163092 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.131030134395601 @@ 2 2 -107.054072518882194 @@ 2 3 -107.052120157888538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3387 % Double Excitation Contribution (+/-): 0.4291 % / 1.2323 % ||T1||/||T2|| : 7.6936 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 | 125 | | 0.831454 | | 1 2 | 2 1 | 126 | | -0.447448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027985 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution (+/-): 0.4256 % / 1.1710 % ||T1||/||T2|| : 7.8509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.730408 | | 2 1 | 2 4 | 95 | | -0.521322 | | 2 1 | 3 4 | 96 | | 0.261382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007238 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005865 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006039 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009954 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005515 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005217 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005951 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009082 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006662 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005468 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009360 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008802 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.007576 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014076 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006766 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020539 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013197 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007736 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008886 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.009852 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011339 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017131 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019921 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.007721 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.008928 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016069 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019375 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013236 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.015946 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007540 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008845 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.005212 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006215 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007761 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005491 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006035 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005227 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007062 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006648 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006242 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.010426 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005341 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014363 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010436 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011710 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014798 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007692 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005146 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007796 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008980 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013617 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007066 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011224 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014101 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.008437 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.010315 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.005602 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.006632 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006006 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005101 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005468 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006355 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007292 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008435 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011863 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013949 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.006205 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007101 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011631 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014010 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008385 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.010366 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.005651 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.006581 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005908 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005091 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007008 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | -0.005403 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006858 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005715 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005120 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005138 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.006015 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.005864 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005278 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005417 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005404 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008030 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.016239 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020263 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010394 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005200 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005531 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008003 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010816 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014858 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019786 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.005872 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.008808 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015743 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019478 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.013392 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.015991 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.007488 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.008870 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.005218 | | 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005099 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.006980 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.006440 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006233 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006726 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.005312 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.006280 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007825 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005591 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006033 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005297 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007072 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005540 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006840 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005380 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006680 | | 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.005232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.4100 % / 1.1949 % ||T1||/||T2|| : 7.8300 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 | 125 | | -0.261290 | | 1 2 | 2 1 | 126 | | -0.228116 | | 1 2 | 3 1 | 127 | | -0.751346 | | 1 2 | 4 1 | 128 | | -0.328648 | | 1 2 | 7 1 | 131 | | -0.325284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.005244 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.005112 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005211 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009453 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009081 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.007461 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006915 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.007158 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.006123 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.006871 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.005591 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | -0.005218 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.007173 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007223 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | 0.006951 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007177 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006094 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009761 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006495 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | 0.009299 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.010755 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013918 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.025181 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.011095 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.024782 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.022463 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012322 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007716 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.009607 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.010012 | | 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | -0.007715 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007619 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009020 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.009658 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.011250 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.017190 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.020691 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.007227 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.008593 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.015943 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.019444 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.014681 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.017725 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.007399 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009272 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.005707 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | -0.005715 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.007194 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | 0.006273 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | -0.007667 | | 2 1 1 1 | 18 18 2 4 | 49 186 | (+) 36309 | 0.005140 | | 2 1 1 1 | 18 18 2 4 | 49 186 | (-) 36309 | -0.006134 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.007370 | | 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.005335 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.007116 | | 2 1 1 1 | 17 19 2 4 | 48 187 | (-) 36504 | 0.005149 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.005748 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | -0.006972 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006413 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010163 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.005416 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.010767 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008825 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.005496 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005237 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006423 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.008977 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.005939 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | -0.007253 | | 2 1 1 1 | 31 23 4 4 | 124 191 | (-) 37364 | 0.005432 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.005400 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008557 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.005597 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007934 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | -0.006361 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | 0.008285 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009712 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.014065 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005667 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | -0.005119 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007203 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | -0.006712 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.012740 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | -0.005700 | | 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | 0.006440 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | 0.006244 | | 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | 0.007529 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005198 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.005316 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.005173 | | 1 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005475 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005774 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005755 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.006335 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.005880 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | 0.005648 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.008005 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.007152 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.006649 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.011278 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.016936 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.009800 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | -0.008119 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.013369 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.015525 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.007624 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.006299 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.006885 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.008934 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (+) 36586 | -0.005318 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006897 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | -0.006227 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | 0.005254 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.009092 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.009524 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | 0.009673 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.008136 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.010870 | | 2 2 1 2 | 8 12 4 1 | 101 236 | (-) 46161 | 0.005424 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.007529 | | 1 3 2 3 | 39 23 1 1 | 163 278 | (-) 54455 | 0.005424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.005067 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.2306822490 6.2771833091 2 0.3077810338 8.3751479628 3 0.3110907374 8.4652095794 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.128725338425937 @@ 3 2 -107.051626553687356 @@ 3 3 -107.048316850073874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0197 % Double Excitation Contribution : 4.9803 % ||T1||/||T2|| : 4.3680 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 | 141 | | 0.831097 | | 1 3 | 2 1 | 142 | | -0.434142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.045358 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.057262 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.056829 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.046694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2143 % Double Excitation Contribution : 4.7857 % ||T1||/||T2|| : 4.4605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.754930 | | 3 1 | 2 4 | 95 | | -0.519887 | | 3 1 | 3 4 | 96 | | 0.252318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010324 | | 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009924 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014930 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012085 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.020563 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.010752 | | 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018762 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013769 | | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.012038 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009033 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.020320 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.018630 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.015365 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.029728 | | 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.014276 | | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.042724 | | 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.027457 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.020769 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.025291 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.042486 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.019268 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040834 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.033215 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.018557 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | 0.010893 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.016296 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012521 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014706 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.009402 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.015334 | | 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.013435 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.008812 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.022288 | | 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011419 | | 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029319 | | 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.021447 | | 3 1 1 1 | 19 27 1 3 | 19 139 | 27067 | 0.009011 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | -0.023564 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029630 | | 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015247 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012558 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.016677 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027608 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.014051 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.027760 | | 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.020564 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.013044 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011722 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.010119 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015726 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019208 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.029253 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.015346 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.028856 | | 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.020721 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.013517 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012133 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.010250 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.009857 | | 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013994 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.010315 | | 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013008 | | 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.010115 | | 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | -0.008844 | | 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011249 | | 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009552 | | 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.009580 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.010273 | | 4 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008774 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011131 | | 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | -0.008998 | | 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.016587 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | 0.033587 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041847 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009727 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021395 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.010707 | | 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.009296 | | 1 1 3 1 | 26 36 1 2 | 166 92 | 18002 | 0.008781 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.011153 | | 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | -0.009010 | | 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.009314 | | 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.011389 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.018277 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.023318 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.041036 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.018347 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.039922 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.032936 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.018227 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | 0.010746 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.016000 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012460 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | -0.014592 | | 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.010097 | | 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.013887 | | 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | -0.012814 | | 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | -0.009279 | | 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.012866 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | -0.012625 | | 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.009937 | | 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011540 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011539 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.015729 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | -0.014309 | | 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.010471 | | 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.009615 | | 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | 0.010219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.008750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1539 % Double Excitation Contribution : 4.8461 % ||T1||/||T2|| : 4.4312 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 | 141 | | -0.232794 | | 1 3 | 2 1 | 142 | | -0.242039 | | 1 3 | 3 1 | 143 | | -0.785167 | | 1 3 | 4 1 | 144 | | -0.318357 | | 1 3 | 7 1 | 147 | | -0.299271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.054744 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.052685 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.047616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044028 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.2283774531 6.2144666205 2 0.3053350686 8.3085898641 3 0.3072874296 8.3617163092 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.131030134395630 @@ 3 2 -107.054072518882194 @@ 3 3 -107.052120157888581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3387 % Double Excitation Contribution (+/-): 0.4291 % / 1.2323 % ||T1||/||T2|| : 7.6936 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 | 141 | | 0.831454 | | 1 3 | 2 1 | 142 | | -0.447448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027985 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution (+/-): 0.4256 % / 1.1710 % ||T1||/||T2|| : 7.8509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.730408 | | 3 1 | 2 4 | 95 | | -0.521322 | | 3 1 | 3 4 | 96 | | 0.261382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007238 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005865 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006039 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009954 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005515 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005217 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005951 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009082 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006662 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005468 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009360 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008802 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.007576 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014076 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006766 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020539 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013197 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008003 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010816 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014858 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019786 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.005872 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.008808 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015743 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019478 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013392 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.015991 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007488 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008870 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.005218 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006280 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007825 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005591 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006033 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005297 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007072 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006648 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006242 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.010426 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005341 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014363 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010436 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011710 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014798 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007692 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006355 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008435 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013949 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007101 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014010 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.010366 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.006581 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005908 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005091 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005146 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007796 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008980 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013617 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007066 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011224 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014101 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008437 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.010315 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.005602 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.006632 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006006 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005101 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007008 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | -0.005403 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006858 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005715 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005138 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005120 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.006015 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.005864 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005278 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005404 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008030 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.016239 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020263 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010394 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005200 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005417 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005531 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008886 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011339 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019921 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.008928 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019375 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.015946 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.008845 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.005212 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007761 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006035 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007062 | | 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005099 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.006980 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.006440 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006840 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006680 | | 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.005232 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006233 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006726 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.005312 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007736 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.009852 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017131 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.007721 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016069 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.013236 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.007540 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.006215 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005491 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005227 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005540 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005380 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005468 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007292 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011863 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.006205 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011631 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.008385 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.005651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.4100 % / 1.1949 % ||T1||/||T2|| : 7.8300 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 | 141 | | -0.261290 | | 1 3 | 2 1 | 142 | | -0.228116 | | 1 3 | 3 1 | 143 | | -0.751346 | | 1 3 | 4 1 | 144 | | -0.328648 | | 1 3 | 7 1 | 147 | | -0.325284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.005244 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.005316 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.005173 | | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.007529 | | 3 1 1 1 | 23 29 1 4 | 23 197 | (-) 38439 | 0.005424 | | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005774 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005755 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.007158 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.006871 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.005591 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005211 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009453 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009081 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.007461 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.007173 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007223 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | 0.006951 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.008005 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.007152 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.006649 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.011278 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.016936 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.009800 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | -0.008119 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.013369 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.015525 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.007624 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.006299 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009020 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.011250 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.020691 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.008593 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.019444 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.017725 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009272 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.005707 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.007194 | | 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | -0.007667 | | 3 1 1 1 | 24 41 3 4 | 86 209 | (-) 40854 | -0.006134 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.010755 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013918 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.025181 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.011095 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.024782 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.022463 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012322 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007716 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.009607 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.010012 | | 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | -0.007715 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.007370 | | 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.005335 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.007116 | | 3 1 1 1 | 23 42 4 4 | 116 210 | (-) 41080 | 0.005149 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.005748 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | -0.006972 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008825 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.005496 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.005939 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008557 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007934 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | 0.008285 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | 0.005254 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.009092 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.009524 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | 0.009673 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009712 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007203 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005198 | | 4 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005475 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | -0.005218 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.005112 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.006335 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.005880 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | 0.005648 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007177 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006094 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009761 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006495 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | 0.009299 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005237 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.008977 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.008934 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006897 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006413 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010163 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.005416 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.010767 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | -0.007253 | | 1 1 3 1 | 52 46 1 4 | 192 214 | (-) 41940 | 0.005432 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | -0.006227 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.014065 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005667 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | -0.005119 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.008136 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | -0.006712 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.010870 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | 0.006244 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.012740 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | -0.005700 | | 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | 0.006440 | | 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | -0.007529 | | 1 3 3 3 | 29 4 1 1 | 169 259 | (-) 50737 | -0.005424 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.009658 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.007227 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.006123 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.015943 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.006885 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.005597 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.014681 | | 4 1 1 2 | 14 38 2 1 | 30 162 | (+) 76372 | 0.005318 | | 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | 0.006361 | | 4 1 1 2 | 13 52 2 1 | 29 176 | (+) 78135 | -0.005140 | | 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | 0.005715 | | 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | -0.006273 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007619 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006915 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.017190 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006423 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.005400 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.007399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.005067 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.2897433650 7.8843180276 2 0.2909656979 7.9175793973 3 0.3643613425 9.9147764811 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.069664222458670 @@ 4 2 -107.068441889575567 @@ 4 3 -106.995046245001674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9649 % Double Excitation Contribution : 5.0351 % ||T1||/||T2|| : 4.3429 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 | 96 | | 0.541313 | | 2 3 | 2 1 | 97 | | -0.361435 | | 3 2 | 1 1 | 65 | | 0.541312 | | 3 2 | 2 1 | 66 | | -0.361434 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010935 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010883 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010883 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010935 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010583 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009016 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013986 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009530 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013264 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017524 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021794 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037628 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017251 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036641 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031120 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018218 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011295 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014556 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013630 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.011244 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015195 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018470 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030901 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014146 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029095 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024061 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013916 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011223 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010308 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009032 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015651 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012614 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015582 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025113 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.012622 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024747 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.019314 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012528 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010276 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010578 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017154 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023988 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.015709 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009667 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019207 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022708 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011272 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015195 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018470 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030901 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.014146 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029095 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024061 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013916 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012345 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015644 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012148 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013037 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015651 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.012528 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010276 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010395 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009129 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013563 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012356 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.009835 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011882 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010578 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017154 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023988 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.015709 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009667 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019207 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022708 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009131 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011383 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013782 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020808 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.010993 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020016 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014483 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.009848 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009129 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013563 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012356 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009835 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010583 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009016 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013986 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009530 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013264 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011223 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010308 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.009032 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017524 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021794 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037628 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017251 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036641 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031120 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018218 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011383 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013782 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020808 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.010993 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020016 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014483 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011272 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012345 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015644 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012148 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013037 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011874 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010395 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.011882 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011295 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014556 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013630 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.011244 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.009131 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.009848 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012614 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015582 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025113 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.012622 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024748 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.019314 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.008976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1836 % Double Excitation Contribution : 4.8164 % ||T1||/||T2|| : 4.4455 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 | 96 | | -0.543608 | | 2 3 | 2 1 | 97 | | 0.360485 | | 3 2 | 1 1 | 65 | | 0.543608 | | 3 2 | 2 1 | 66 | | -0.360485 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011000 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011000 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.011000 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.011000 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010602 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009021 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014030 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009559 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013316 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015032 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020176 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036853 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016746 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036453 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031150 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018166 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011281 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014531 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013643 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.011236 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015032 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018296 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030793 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014084 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029156 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024201 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013964 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011285 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010375 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009101 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015632 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009181 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013344 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023809 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.011908 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024261 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.019126 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012344 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010144 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010620 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017226 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024100 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.015778 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009718 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019300 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022814 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011324 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015032 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018296 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.030793 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.014084 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.029156 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.024201 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.013964 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012323 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015619 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012138 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013024 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015632 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012344 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010144 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010126 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011171 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011469 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | -0.009510 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011929 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010620 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017226 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024100 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.015778 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009718 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019300 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022814 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009089 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011062 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013344 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020439 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.010716 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019870 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014500 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.009784 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011171 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011469 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009510 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010602 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009021 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014030 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009559 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013316 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011285 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010375 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009101 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015032 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020176 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036853 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.016746 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.036453 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.031150 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018166 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011062 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013344 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020439 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.010716 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019870 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014500 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011324 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012323 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015619 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012138 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013024 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011171 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010126 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011929 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011281 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014531 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013643 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.011236 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009089 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.009784 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009181 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013344 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023809 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.011908 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024261 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019126 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.195124 Printed all double excitations greater than 0.008779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1455 % Double Excitation Contribution : 4.8545 % ||T1||/||T2|| : 4.4271 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 | 96 | | 0.406102 | | 2 3 | 2 1 | 97 | | 0.520751 | | 3 2 | 1 1 | 65 | | 0.406172 | | 3 2 | 2 1 | 66 | | 0.520843 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010503 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010482 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010480 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010501 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010733 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010142 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013052 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.013866 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028080 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.011235 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.027083 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024959 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013315 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.010401 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011049 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011176 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010546 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022736 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.020980 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019762 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.009865 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.010147 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022202 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.011084 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014169 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021795 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035591 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017155 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035255 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.029632 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017702 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010966 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014160 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013051 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | -0.010917 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009958 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010521 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.011914 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018449 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010114 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009217 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014325 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016683 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011174 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010544 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022732 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.020977 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019758 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.009864 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.011510 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.010194 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.016725 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023085 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015649 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.008925 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.018767 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022198 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.011082 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017699 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010964 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014158 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013049 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | -0.010915 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.011916 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018452 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010116 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009219 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014328 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016686 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013425 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009320 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012829 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011228 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.018826 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.028923 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014353 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027988 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022740 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013636 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010982 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009857 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010731 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010140 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013050 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.013863 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028075 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.011233 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.027078 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024954 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013312 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011226 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018822 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028918 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.014350 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027983 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022736 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.011512 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.010196 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.016728 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023089 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.015652 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.008926 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.018771 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.008892 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012203 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012741 | | 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | 0.009037 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010399 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011048 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.010145 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013423 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009319 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012826 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013633 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010980 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009855 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014166 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021791 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035584 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017152 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035249 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.029627 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009956 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010519 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.008891 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012201 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012739 | | 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | 0.009036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.008813 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.2869396304 7.8080245288 2 0.2906130664 7.9079838066 3 0.3637705573 9.8987004002 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.072467957036338 @@ 4 2 -107.068794521056972 @@ 4 3 -106.995637030123760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4322 % Double Excitation Contribution (+/-): 0.3762 % / 1.1916 % ||T1||/||T2|| : 7.9237 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 | 96 | | 0.540293 | | 2 3 | 2 1 | 97 | | -0.371228 | | 2 3 | 3 1 | 98 | | 0.201646 | | 3 2 | 1 1 | 65 | | 0.540292 | | 3 2 | 2 1 | 66 | | -0.371227 | | 3 2 | 3 1 | 67 | | 0.201646 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005402 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005457 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005457 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005402 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005278 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005204 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006983 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006628 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007382 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009919 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018209 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008278 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018119 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015511 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009047 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005628 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007260 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006799 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.005629 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005911 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008061 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010849 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014746 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006666 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011558 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014319 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009803 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011978 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005510 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006885 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005582 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005138 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006729 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008105 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006689 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012129 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006000 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012474 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009912 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006357 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005266 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005317 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007343 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008621 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010093 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012026 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006692 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007893 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007899 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009625 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009437 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011381 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005649 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005911 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008061 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014746 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006666 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014319 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011978 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006886 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.005303 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006430 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006640 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008120 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005387 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006306 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005519 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006753 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006729 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008105 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.006357 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005266 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005165 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006014 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006379 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005456 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005054 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005984 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005317 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007343 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008621 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010093 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012026 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006692 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007893 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007899 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009625 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009437 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011381 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005501 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006053 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009767 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005099 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007797 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010002 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005895 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007419 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006014 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006379 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005456 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005278 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005204 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006983 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006628 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005582 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005138 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007382 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009919 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018209 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008278 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018119 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015511 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009047 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005501 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009767 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005099 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010002 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007419 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005649 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.005303 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006430 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006640 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008120 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005387 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006306 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005519 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006753 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005165 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.005054 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005984 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005628 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007260 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006799 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005629 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006689 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012129 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006000 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012474 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009912 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010849 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006053 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011558 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007797 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009803 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005895 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.005008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution (+/-): 0.3873 % / 1.2491 % ||T1||/||T2|| : 7.7532 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 | 96 | | -0.551799 | | 2 3 | 2 1 | 97 | | 0.366505 | | 3 2 | 1 1 | 65 | | 0.551799 | | 3 2 | 2 1 | 66 | | -0.366500 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005542 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005542 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005542 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005542 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005398 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005316 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007128 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006758 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008837 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010999 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019082 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008741 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018655 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015885 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009287 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005767 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007437 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006960 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.005758 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006143 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008358 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011411 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015176 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006855 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012095 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014619 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010147 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012193 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005722 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007012 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005666 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005226 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006601 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007958 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006266 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007721 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012598 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006281 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012508 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009822 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006339 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005233 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005414 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007475 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008772 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010278 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012249 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.006796 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008021 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008037 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009801 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009598 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011584 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005749 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006143 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008358 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015176 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.006855 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014619 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012193 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007012 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005221 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006324 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006517 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007974 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005292 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006196 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005415 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006635 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006601 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007958 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006339 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005233 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006653 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006235 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005149 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006093 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005414 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007475 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008772 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010279 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012249 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006796 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008021 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008037 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009802 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009598 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011584 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005636 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006232 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009784 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005176 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008032 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009895 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005903 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007249 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006652 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006234 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005398 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005316 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007128 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006758 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005666 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005226 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008837 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010999 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019082 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.008741 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018655 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015885 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009287 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005636 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009784 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.005176 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009895 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007250 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005749 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.005220 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006324 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006517 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007973 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005292 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006196 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005415 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006635 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.005149 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006093 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005767 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007437 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006960 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005757 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006266 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007721 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012598 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.006281 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012508 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009822 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011411 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006231 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012095 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008032 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010147 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005903 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.005722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.005117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3391 % Double Excitation Contribution (+/-): 0.4298 % / 1.2311 % ||T1||/||T2|| : 7.6947 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 | 96 | | 0.425152 | | 2 3 | 2 1 | 97 | | 0.517283 | | 3 2 | 1 1 | 65 | | 0.425836 | | 3 2 | 2 1 | 66 | | 0.518239 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005194 | | 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005229 | | 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005219 | | 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005184 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005621 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005311 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005827 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008612 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014827 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.006441 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014328 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013043 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007032 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005473 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005784 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011128 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007186 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010903 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012044 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005894 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009595 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011157 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008711 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010311 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005238 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009153 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011078 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005530 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008363 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009093 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017540 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007826 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017358 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014758 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008727 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005432 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007020 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006483 | | 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | 0.005439 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005161 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.005467 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006227 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008246 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009626 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005303 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006166 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007486 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007210 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008721 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007175 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012025 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011140 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010294 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005229 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005751 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.006972 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008357 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009576 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011509 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006566 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007805 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007630 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009350 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009135 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011057 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005519 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008710 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005422 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007007 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006471 | | 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | 0.005429 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005475 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006237 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008259 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009641 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005311 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006176 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007498 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007221 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008735 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.006685 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006390 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007279 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007209 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011446 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014218 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.006310 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011025 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013727 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009272 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011346 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005307 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006703 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005431 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005612 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005302 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005817 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008599 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014803 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.006432 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014305 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013022 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007021 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011109 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007266 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007195 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014192 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006299 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013700 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011325 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005761 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006985 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.008373 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009594 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011531 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006578 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007820 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007645 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009367 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006029 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006289 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005465 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005774 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.006672 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006377 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006690 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005421 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008352 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009074 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017509 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007811 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017325 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014731 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010888 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011422 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005884 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006018 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009580 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011003 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006278 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008696 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009254 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.005155 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3594075874691782 Iter. 1: Coupled cluster CC3 energy : -107.3713483299109015 Iter. 2: Coupled cluster CC3 energy : -107.3706278596558548 Iter. 3: Coupled cluster CC3 energy : -107.3707541114072512 Iter. 4: Coupled cluster CC3 energy : -107.3708583132575853 Iter. 5: Coupled cluster CC3 energy : -107.3708733559256672 Iter. 6: Coupled cluster CC3 energy : -107.3708616443594224 Iter. 7: Coupled cluster CC3 energy : -107.3708622452946031 Iter. 8: Coupled cluster CC3 energy : -107.3708635432441127 Iter. 9: Coupled cluster CC3 energy : -107.3708631786175118 Iter. 10: Coupled cluster CC3 energy : -107.3708632985070324 Iter. 11: Coupled cluster CC3 energy : -107.3708633378045221 Iter. 12: Coupled cluster CC3 energy : -107.3708632956125371 Iter. 13: Coupled cluster CC3 energy : -107.3708632944441774 CC3 energy converged to within 0.10D-07 is -107.370863294444 Final 2-norm of the CC vector function: 2.44052676D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total RSTAR energy: -107.3594075875 Total CC3 energy: -107.3708632944 +--------------------------------------------+ ! 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: 87940 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= 0.304474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421840929 6.5901644027 2 0.2870096088 7.8099287366 3 0.2977920001 8.1033325302 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.128679201496240 @@ 1 2 -107.083853685659861 @@ 1 3 -107.073071294313621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1360 % Double Excitation Contribution : 9.8640 % ||T1||/||T2|| : 3.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809700 | | 1 1 | 2 4 | 170 | | -0.427347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066914 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083831 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066123 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083831 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189880 Printed all double excitations greater than 0.062814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0398 % Double Excitation Contribution : 8.9602 % ||T1||/||T2|| : 3.1876 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 | 225 | | -0.528856 | | 2 2 | 2 1 | 226 | | 0.356471 | | 3 3 | 1 1 | 256 | | 0.528856 | | 3 3 | 2 1 | 257 | | -0.356471 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066769 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3912 % Double Excitation Contribution : 10.6088 % ||T1||/||T2|| : 2.9028 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 | 225 | | 0.563993 | | 2 2 | 2 1 | 226 | | -0.325698 | | 3 3 | 1 1 | 256 | | 0.563993 | | 3 3 | 2 1 | 257 | | -0.325698 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069181 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.189094 Printed all double excitations greater than 0.065142 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= 0.297792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242211 6.590899 2 0.287023 7.810290 3 0.297828 8.104301 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.073035717385153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1696 % Double Excitation Contribution : 9.8304 % ||T1||/||T2|| : 3.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809858 | | 1 1 | 2 4 | 170 | | -0.427411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066822 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083599 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066031 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083599 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.189915 Printed all double excitations greater than 0.062707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0623 % Double Excitation Contribution : 8.9377 % ||T1||/||T2|| : 3.1919 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 | 225 | | -0.528940 | | 2 2 | 2 1 | 226 | | 0.356500 | | 3 3 | 1 1 | 256 | | 0.528940 | | 3 3 | 2 1 | 257 | | -0.356500 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066650 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.190853 Printed all double excitations greater than 0.059792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4282 % Double Excitation Contribution : 10.5718 % ||T1||/||T2|| : 2.9085 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 | 225 | | 0.564117 | | 2 2 | 2 1 | 226 | | -0.325752 | | 3 3 | 1 1 | 256 | | 0.564117 | | 3 3 | 2 1 | 257 | | -0.325752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069036 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.189133 Printed all double excitations greater than 0.065029 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= 0.287023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242257 6.592144 2 0.287043 7.810827 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.083820671370802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2226 % Double Excitation Contribution : 9.7774 % ||T1||/||T2|| : 3.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.810108 | | 1 1 | 2 4 | 170 | | -0.427520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066681 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083228 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065882 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083228 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.189971 Printed all double excitations greater than 0.062538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0980 % Double Excitation Contribution : 8.9020 % ||T1||/||T2|| : 3.1990 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 | 225 | | -0.529068 | | 2 2 | 2 1 | 226 | | 0.356552 | | 3 3 | 1 1 | 256 | | 0.529068 | | 3 3 | 2 1 | 257 | | -0.356552 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066458 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.190891 Printed all double excitations greater than 0.059672 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242446 6.597298 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242446 6.597299 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 -107.128416992474996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4307 % Double Excitation Contribution : 9.5693 % ||T1||/||T2|| : 3.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.810902 | | 1 1 | 2 4 | 170 | | -0.428060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066119 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081740 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065264 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081740 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.190190 Printed all double excitations greater than 0.061869 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.286941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399758741 6.5300757100 2 0.2810856754 7.6487303083 3 0.2851463877 7.7592279128 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.130887420391034 @@ 1 2 -107.089777619079626 @@ 1 3 -107.085716906708413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2380 % Double Excitation Contribution (+/-): 1.3399 % / 2.4221 % ||T1||/||T2|| : 5.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.823270 | | 1 1 | 2 4 | 170 | | -0.444933 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039117 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042205 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039117 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0407 % Double Excitation Contribution (+/-): 1.2622 % / 1.6971 % ||T1||/||T2|| : 5.7264 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 | 225 | | 0.522220 | | 2 2 | 2 1 | 226 | | -0.371861 | | 2 2 | 3 1 | 227 | | 0.213040 | | 3 3 | 1 1 | 256 | | 0.522220 | | 3 3 | 2 1 | 257 | | -0.371861 | | 3 3 | 3 1 | 258 | | 0.213040 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007740 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009382 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007610 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010305 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010617 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007098 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007565 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008820 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009551 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012746 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013303 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009368 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009735 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015784 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017289 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010592 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011645 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009587 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010419 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007940 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008375 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010447 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012053 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007496 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008547 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011362 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013086 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008455 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009550 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007740 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009382 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007610 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010305 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010617 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007098 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007565 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008820 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009551 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012746 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013303 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009368 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009735 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015784 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017289 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010592 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011645 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009587 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010419 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007940 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008375 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010447 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012053 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007496 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008547 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011362 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013086 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008455 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009550 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007962 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023895 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010149 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022824 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017741 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010352 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007608 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013571 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015505 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011488 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007390 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025485 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024026 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007290 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027667 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021372 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013526 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008951 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018535 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019155 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012248 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014182 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007230 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008140 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024026 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007290 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021501 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020644 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012011 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011701 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013498 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012956 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007588 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008925 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027667 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021372 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020644 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012011 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015173 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008120 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007425 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013526 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008951 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011701 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008120 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018535 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019155 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013498 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012956 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007425 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012248 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014182 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007588 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008925 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007230 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008140 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007962 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023895 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010149 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022824 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017741 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010352 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007608 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013571 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015505 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011488 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.006881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8853 % Double Excitation Contribution (+/-): 0.8025 % / 2.3122 % ||T1||/||T2|| : 5.5773 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 | 225 | | 0.537213 | | 2 2 | 2 1 | 226 | | -0.369693 | | 3 3 | 1 1 | 256 | | -0.537213 | | 3 3 | 2 1 | 257 | | 0.369693 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008125 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007221 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007640 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010378 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011142 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007796 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009122 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009801 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007167 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012799 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013970 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008951 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010046 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016046 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018013 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010287 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011831 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009653 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010876 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007655 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008559 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010642 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012510 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007316 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008633 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011537 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013580 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008217 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009648 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008125 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.007221 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007640 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010378 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011142 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007796 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009122 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009801 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007167 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.012799 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.013970 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008951 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010046 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016046 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018013 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.010287 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011831 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009653 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.010876 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007655 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008559 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010642 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012510 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007316 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008633 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011537 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013580 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008217 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009648 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008531 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025230 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010681 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023799 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018398 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010740 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007877 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014072 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015770 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011566 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007458 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027596 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007388 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025960 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.021004 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.030439 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008717 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014939 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017864 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021480 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012591 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014787 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007171 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008806 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007388 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025960 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.022864 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011524 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022116 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.012492 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011875 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015112 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007489 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009010 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021004 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.030439 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011524 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022116 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.015546 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008564 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007774 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008717 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.014939 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.012492 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008564 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017864 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021480 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011875 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015112 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007774 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012591 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014787 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007489 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009010 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007171 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008806 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.008531 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025230 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010681 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023799 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.018398 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010740 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007877 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014072 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015770 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011566 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.007059 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= 0.285146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239985 6.530315 2 0.281067 7.648220 3 0.285153 7.759416 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.085710007993569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2419 % Double Excitation Contribution (+/-): 1.3383 % / 2.4198 % ||T1||/||T2|| : 5.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.823296 | | 1 1 | 2 4 | 170 | | -0.444912 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039089 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042174 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039089 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0407 % Double Excitation Contribution (+/-): 1.2622 % / 1.6971 % ||T1||/||T2|| : 5.7264 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 | 225 | | 0.522219 | | 2 2 | 2 1 | 226 | | -0.371860 | | 2 2 | 3 1 | 227 | | 0.213040 | | 3 3 | 1 1 | 256 | | 0.522219 | | 3 3 | 2 1 | 257 | | -0.371860 | | 3 3 | 3 1 | 258 | | 0.213040 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007740 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009381 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007609 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010305 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010617 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007098 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007565 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008820 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009551 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012746 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013303 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009368 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009735 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015784 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017289 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010592 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011645 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009587 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010419 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007940 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008375 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010447 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012053 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007496 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008547 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011362 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013086 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008455 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009550 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007740 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009381 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007609 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010305 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010617 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007098 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007565 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008820 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009551 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012746 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013303 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009368 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009735 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015784 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017289 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010592 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011645 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009587 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010419 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007940 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008375 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010447 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012053 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007496 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008547 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011362 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013086 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008455 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009550 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007962 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023895 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010149 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022824 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017741 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010352 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007608 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013572 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015505 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011488 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007390 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025485 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024026 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007290 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027667 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021372 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013526 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008951 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018535 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019155 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012248 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014182 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007230 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008140 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024026 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007290 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021501 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020644 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012011 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011701 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013498 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012956 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007588 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008925 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027667 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021372 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020644 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012011 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015173 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008120 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007425 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013526 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008951 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011701 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008120 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018535 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019155 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013498 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012956 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007425 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012248 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014182 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007588 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008925 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007230 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008140 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007962 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023895 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010149 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022824 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017741 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010352 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007608 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013572 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015505 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011488 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.006881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8878 % Double Excitation Contribution (+/-): 0.8017 % / 2.3104 % ||T1||/||T2|| : 5.5796 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 | 225 | | 0.537241 | | 2 2 | 2 1 | 226 | | -0.369676 | | 3 3 | 1 1 | 256 | | -0.537241 | | 3 3 | 2 1 | 257 | | 0.369676 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008123 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007213 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007633 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010371 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011135 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007790 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009115 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009795 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007164 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012793 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013963 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008946 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010040 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016040 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018007 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010282 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011825 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009651 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010873 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007652 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008555 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010640 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012507 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007313 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008629 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011535 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013579 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008214 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009646 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008123 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.007213 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007633 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010371 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011135 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007790 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009115 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009795 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007164 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.012793 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.013963 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008946 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010040 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016040 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018007 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.010282 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011825 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009651 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.010873 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007652 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008555 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010640 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012507 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007313 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008629 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011535 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013579 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008214 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009646 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008529 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025217 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010675 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023792 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018396 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010739 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007877 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014063 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015764 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011563 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007456 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027573 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007383 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025939 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.020989 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.030423 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008710 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014930 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017857 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021474 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012588 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014786 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007168 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008804 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007383 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025939 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.022846 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011514 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022104 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.012484 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011868 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015107 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007485 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009008 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020989 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.030423 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011514 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022104 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.015542 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008561 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007773 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008710 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.014930 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.012484 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008561 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017857 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021474 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011868 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015107 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007773 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012588 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014786 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007485 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009008 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007168 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008804 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.008529 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025217 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010675 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023792 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.018396 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010739 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007877 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014063 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015764 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011563 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.007057 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= 0.281067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240006 6.530888 2 0.281098 7.649054 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.089765716638581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2509 % Double Excitation Contribution (+/-): 1.3344 % / 2.4147 % ||T1||/||T2|| : 5.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.823341 | | 1 1 | 2 4 | 170 | | -0.444917 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039016 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042103 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039016 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0480 % Double Excitation Contribution (+/-): 1.2584 % / 1.6936 % ||T1||/||T2|| : 5.7337 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 | 225 | | 0.522260 | | 2 2 | 2 1 | 226 | | -0.371862 | | 2 2 | 3 1 | 227 | | 0.213024 | | 3 3 | 1 1 | 256 | | 0.522260 | | 3 3 | 2 1 | 257 | | -0.371862 | | 3 3 | 3 1 | 258 | | 0.213024 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007736 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009357 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007594 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010280 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010593 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007084 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007551 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008800 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009531 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012724 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013282 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009354 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009722 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015761 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017266 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010579 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011633 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009576 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010409 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007932 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008368 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010438 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012044 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007490 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008541 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011355 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013080 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008450 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009547 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007736 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009357 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007594 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010280 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010593 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007084 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007551 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008800 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009531 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012724 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013282 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009354 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009722 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015761 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017266 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010579 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011633 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009576 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010409 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007932 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008368 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010438 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012044 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007490 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008541 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011355 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013080 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008450 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009547 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007944 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023849 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010131 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022803 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017732 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010347 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007607 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013549 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015491 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011483 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007386 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025412 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023967 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007272 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027610 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021326 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013502 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008934 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018514 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019134 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012238 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014173 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007227 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008136 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023967 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007272 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021455 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020610 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011988 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011681 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013484 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012943 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007583 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008921 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027610 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021326 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020610 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011988 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015157 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008111 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007421 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013502 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008934 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011681 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008111 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018514 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019134 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013484 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012943 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007421 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012238 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014173 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007583 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008921 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007227 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008136 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007944 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023849 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010131 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022803 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017732 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010347 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007607 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013549 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015491 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011483 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.006873 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240126 6.534163 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240128 6.534203 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 -107.130735744925886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3377 % Double Excitation Contribution (+/-): 1.2949 % / 2.3674 % ||T1||/||T2|| : 5.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.823533 | | 1 1 | 2 4 | 170 | | -0.445116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.041405 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.041405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.311091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2260447699 6.1509910817 2 0.3039376275 8.2705635583 3 0.3083255074 8.3899638435 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.144818524571505 @@ 2 2 -107.066925666925371 @@ 2 3 -107.062537787047660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | 125 | | 0.808578 | | 1 2 | 2 1 | 126 | | -0.424400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092982 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076739 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083650 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8311 % Double Excitation Contribution : 9.1689 % ||T1||/||T2|| : 3.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.738810 | | 2 1 | 2 4 | 95 | | -0.513338 | | 2 1 | 3 4 | 96 | | 0.241202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.074143 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190611 Printed all double excitations greater than 0.060561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8009 % Double Excitation Contribution : 9.1991 % ||T1||/||T2|| : 3.1417 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 | 125 | | -0.219104 | | 1 2 | 2 1 | 126 | | -0.239396 | | 1 2 | 3 1 | 127 | | -0.769785 | | 1 2 | 4 1 | 128 | | -0.322380 | | 1 2 | 7 1 | 131 | | -0.291469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.086742 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070092 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.076795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190579 Printed all double excitations greater than 0.060660 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= 0.308326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226058 6.151347 2 0.303947 8.270810 3 0.308334 8.390188 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.062529562908082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1012 % Double Excitation Contribution : 9.8988 % ||T1||/||T2|| : 3.0170 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 | 125 | | 0.808634 | | 1 2 | 2 1 | 126 | | -0.424437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092903 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076703 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083569 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8417 % Double Excitation Contribution : 9.1583 % ||T1||/||T2|| : 3.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.738871 | | 2 1 | 2 4 | 95 | | -0.513352 | | 2 1 | 3 4 | 96 | | 0.241201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.074076 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8114 % Double Excitation Contribution : 9.1886 % ||T1||/||T2|| : 3.1437 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 | 125 | | -0.219148 | | 1 2 | 2 1 | 126 | | -0.239401 | | 1 2 | 3 1 | 127 | | -0.769827 | | 1 2 | 4 1 | 128 | | -0.322384 | | 1 2 | 7 1 | 131 | | -0.291482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.086671 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070061 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.076725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190590 Printed all double excitations greater than 0.060625 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= 0.303947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226068 6.151629 2 0.303954 8.271000 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.066909646226009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1216 % Double Excitation Contribution : 9.8784 % ||T1||/||T2|| : 3.0205 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 | 125 | | 0.808726 | | 1 2 | 2 1 | 126 | | -0.424488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092770 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076649 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083409 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.738947 | | 2 1 | 2 4 | 95 | | -0.513382 | | 2 1 | 3 4 | 96 | | 0.241243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073946 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226315 6.158345 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226315 6.158343 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.144548353928769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4535 % Double Excitation Contribution : 9.5465 % ||T1||/||T2|| : 3.0781 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 | 125 | | 0.810154 | | 1 2 | 2 1 | 126 | | -0.425253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.090627 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.075741 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080944 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.064154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.307287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246833283 6.1139443724 2 0.3023388889 8.2270596687 3 0.3052105807 8.3052023752 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.146179966128543 @@ 2 2 -107.068524405500298 @@ 2 3 -107.065652713788410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3716 % Double Excitation Contribution (+/-): 1.0778 % / 2.5505 % ||T1||/||T2|| : 5.1537 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 | 125 | | 0.826330 | | 1 2 | 2 1 | 126 | | -0.442845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046683 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038823 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039202 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6501 % Double Excitation Contribution (+/-): 1.0295 % / 2.3205 % ||T1||/||T2|| : 5.3713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.742543 | | 2 1 | 2 4 | 95 | | -0.528942 | | 2 1 | 3 4 | 96 | | 0.256104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037139 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6717 % Double Excitation Contribution (+/-): 0.9887 % / 2.3396 % ||T1||/||T2|| : 5.3894 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 | 125 | | -0.250027 | | 1 2 | 2 1 | 126 | | -0.235757 | | 1 2 | 3 1 | 127 | | -0.759922 | | 1 2 | 4 1 | 128 | | -0.340837 | | 1 2 | 7 1 | 131 | | -0.322498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041443 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.037927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036487 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= 0.305211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224695 6.114268 2 0.302348 8.227297 3 0.305218 8.305410 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.065645088680057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3757 % Double Excitation Contribution (+/-): 1.0765 % / 2.5478 % ||T1||/||T2|| : 5.1567 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 | 125 | | 0.826344 | | 1 2 | 2 1 | 126 | | -0.442863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046651 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038807 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039167 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6534 % Double Excitation Contribution (+/-): 1.0282 % / 2.3183 % ||T1||/||T2|| : 5.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.742572 | | 2 1 | 2 4 | 95 | | -0.528951 | | 2 1 | 3 4 | 96 | | 0.256099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037110 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6751 % Double Excitation Contribution (+/-): 0.9876 % / 2.3374 % ||T1||/||T2|| : 5.3922 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 | 125 | | -0.250060 | | 1 2 | 2 1 | 126 | | -0.235755 | | 1 2 | 3 1 | 127 | | -0.759948 | | 1 2 | 4 1 | 128 | | -0.340834 | | 1 2 | 7 1 | 131 | | -0.322494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041414 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.037898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 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= 0.302348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224705 6.114525 2 0.302355 8.227492 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.068508514153379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3814 % Double Excitation Contribution (+/-): 1.0745 % / 2.5441 % ||T1||/||T2|| : 5.1609 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 | 125 | | 0.826375 | | 1 2 | 2 1 | 126 | | -0.442878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046603 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038788 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039114 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6583 % Double Excitation Contribution (+/-): 1.0265 % / 2.3152 % ||T1||/||T2|| : 5.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.742599 | | 2 1 | 2 4 | 95 | | -0.528964 | | 2 1 | 3 4 | 96 | | 0.256099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037068 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036561 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224898 6.119785 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224900 6.119846 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.145963081957689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5241 % Double Excitation Contribution (+/-): 1.0241 % / 2.4517 % ||T1||/||T2|| : 5.2697 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 | 125 | | 0.826772 | | 1 2 | 2 1 | 126 | | -0.443238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.045456 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038280 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037738 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037287 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.311091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2260447699 6.1509910817 2 0.3039376275 8.2705635583 3 0.3083255074 8.3899638435 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.144818524571491 @@ 3 2 -107.066925666925371 @@ 3 3 -107.062537787047631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0886 % Double Excitation Contribution : 9.9114 % ||T1||/||T2|| : 3.0149 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 | 141 | | 0.808578 | | 1 3 | 2 1 | 142 | | -0.424400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083650 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065275 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092982 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8311 % Double Excitation Contribution : 9.1689 % ||T1||/||T2|| : 3.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.738810 | | 3 1 | 2 4 | 95 | | -0.513338 | | 3 1 | 3 4 | 96 | | 0.241202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075214 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.074143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190611 Printed all double excitations greater than 0.060561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8009 % Double Excitation Contribution : 9.1991 % ||T1||/||T2|| : 3.1417 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 | 141 | | -0.219104 | | 1 3 | 2 1 | 142 | | -0.239396 | | 1 3 | 3 1 | 143 | | -0.769785 | | 1 3 | 4 1 | 144 | | -0.322380 | | 1 3 | 7 1 | 147 | | -0.291469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.076795 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.086742 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190579 Printed all double excitations greater than 0.060660 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= 0.308326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226058 6.151347 2 0.303947 8.270810 3 0.308334 8.390188 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.062529562908068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1012 % Double Excitation Contribution : 9.8988 % ||T1||/||T2|| : 3.0170 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 | 141 | | 0.808634 | | 1 3 | 2 1 | 142 | | -0.424437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083569 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065240 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092903 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8417 % Double Excitation Contribution : 9.1583 % ||T1||/||T2|| : 3.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.738871 | | 3 1 | 2 4 | 95 | | -0.513352 | | 3 1 | 3 4 | 96 | | 0.241201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075146 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.074076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8114 % Double Excitation Contribution : 9.1886 % ||T1||/||T2|| : 3.1437 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 | 141 | | -0.219148 | | 1 3 | 2 1 | 142 | | -0.239401 | | 1 3 | 3 1 | 143 | | -0.769827 | | 1 3 | 4 1 | 144 | | -0.322384 | | 1 3 | 7 1 | 147 | | -0.291482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.076725 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.086671 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190590 Printed all double excitations greater than 0.060625 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= 0.303947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226068 6.151629 2 0.303954 8.271000 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.066909646226009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1216 % Double Excitation Contribution : 9.8784 % ||T1||/||T2|| : 3.0205 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 | 141 | | 0.808726 | | 1 3 | 2 1 | 142 | | -0.424488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083409 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065178 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092770 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8588 % Double Excitation Contribution : 9.1412 % ||T1||/||T2|| : 3.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.738947 | | 3 1 | 2 4 | 95 | | -0.513382 | | 3 1 | 3 4 | 96 | | 0.241243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075021 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.073946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226315 6.158345 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226315 6.158343 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.144548353928755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4535 % Double Excitation Contribution : 9.5465 % ||T1||/||T2|| : 3.0781 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 | 141 | | 0.810154 | | 1 3 | 2 1 | 142 | | -0.425253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080944 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.064154 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.090627 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.075741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061795 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.307287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246833283 6.1139443724 2 0.3023388889 8.2270596687 3 0.3052105807 8.3052023752 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.146179966128528 @@ 3 2 -107.068524405500298 @@ 3 3 -107.065652713788396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3716 % Double Excitation Contribution (+/-): 1.0778 % / 2.5505 % ||T1||/||T2|| : 5.1537 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 | 141 | | 0.826330 | | 1 3 | 2 1 | 142 | | -0.442845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042662 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046683 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038823 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6501 % Double Excitation Contribution (+/-): 1.0295 % / 2.3205 % ||T1||/||T2|| : 5.3713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.742543 | | 3 1 | 2 4 | 95 | | -0.528942 | | 3 1 | 3 4 | 96 | | 0.256104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036905 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6717 % Double Excitation Contribution (+/-): 0.9887 % / 2.3396 % ||T1||/||T2|| : 5.3894 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 | 141 | | -0.250027 | | 1 3 | 2 1 | 142 | | -0.235757 | | 1 3 | 3 1 | 143 | | -0.759922 | | 1 3 | 4 1 | 144 | | -0.340837 | | 1 3 | 7 1 | 147 | | -0.322498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.037927 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036487 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= 0.305211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224695 6.114268 2 0.302348 8.227297 3 0.305218 8.305410 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.065645088680043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3757 % Double Excitation Contribution (+/-): 1.0765 % / 2.5478 % ||T1||/||T2|| : 5.1567 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 | 141 | | 0.826344 | | 1 3 | 2 1 | 142 | | -0.442863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042627 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046651 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038807 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6534 % Double Excitation Contribution (+/-): 1.0282 % / 2.3183 % ||T1||/||T2|| : 5.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.742572 | | 3 1 | 2 4 | 95 | | -0.528951 | | 3 1 | 3 4 | 96 | | 0.256099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036876 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6751 % Double Excitation Contribution (+/-): 0.9876 % / 2.3374 % ||T1||/||T2|| : 5.3922 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 | 141 | | -0.250060 | | 1 3 | 2 1 | 142 | | -0.235755 | | 1 3 | 3 1 | 143 | | -0.759948 | | 1 3 | 4 1 | 144 | | -0.340834 | | 1 3 | 7 1 | 147 | | -0.322494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.037898 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 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= 0.302348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224705 6.114525 2 0.302355 8.227492 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.068508514153379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3814 % Double Excitation Contribution (+/-): 1.0745 % / 2.5441 % ||T1||/||T2|| : 5.1609 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 | 141 | | 0.826375 | | 1 3 | 2 1 | 142 | | -0.442878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042576 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046603 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038788 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6583 % Double Excitation Contribution (+/-): 1.0265 % / 2.3152 % ||T1||/||T2|| : 5.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.742599 | | 3 1 | 2 4 | 95 | | -0.528964 | | 3 1 | 3 4 | 96 | | 0.256099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036835 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036561 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224898 6.119785 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224900 6.119846 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.145963081957674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5241 % Double Excitation Contribution (+/-): 1.0241 % / 2.4517 % ||T1||/||T2|| : 5.2697 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 | 141 | | 0.826772 | | 1 3 | 2 1 | 142 | | -0.443238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041291 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.045456 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038280 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.196493 Printed all double excitations greater than 0.037287 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.364361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2868854858 7.8065511787 2 0.2881978775 7.8422631733 3 0.3610437294 9.8244996374 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.083977808632667 @@ 4 2 -107.082665416940088 @@ 4 3 -107.009819565040715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4865 % Double Excitation Contribution : 9.5135 % ||T1||/||T2|| : 3.0841 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 | 96 | | 0.527281 | | 2 3 | 2 1 | 97 | | -0.355402 | | 3 2 | 1 1 | 65 | | 0.527281 | | 3 2 | 2 1 | 66 | | -0.355402 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013414 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016055 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013472 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030303 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037326 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059734 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027612 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048927 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036354 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021571 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012378 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015337 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012961 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029469 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035449 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054558 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025172 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042074 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029384 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017304 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018616 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020155 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025041 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038805 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019218 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032773 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022428 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014896 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019894 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014552 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.028066 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013063 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036062 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021606 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024809 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026788 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029469 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035449 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054558 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025172 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042074 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029384 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017304 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.015259 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012886 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019631 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023110 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016614 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016730 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018616 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014896 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012733 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017492 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014548 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015649 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022588 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019894 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014552 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028066 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013063 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036062 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021606 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024809 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026788 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019948 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024140 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035294 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018028 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028458 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017471 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017492 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014548 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013414 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016055 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013472 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030303 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037326 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.059734 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027612 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048927 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036354 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021571 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019948 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024140 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035294 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018028 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028458 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017471 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015259 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012886 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019631 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023110 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016614 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016730 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016086 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012733 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.015649 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.022588 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012378 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015337 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012961 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020155 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025041 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038805 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019218 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032773 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022428 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.012338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6583 % Double Excitation Contribution : 9.3417 % ||T1||/||T2|| : 3.1152 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 | 96 | | -0.529833 | | 2 3 | 2 1 | 97 | | 0.354221 | | 3 2 | 1 1 | 65 | | 0.529832 | | 3 2 | 2 1 | 66 | | -0.354221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013458 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016115 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013525 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029569 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036812 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059504 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027450 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048923 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036444 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021585 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012392 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015348 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012991 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029569 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035565 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054796 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025264 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042286 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029583 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017392 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018540 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018509 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023875 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037855 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018792 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032335 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022215 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014733 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019972 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014629 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.028176 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013108 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036220 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021687 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024919 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026898 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029569 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035566 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054796 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025264 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042286 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029583 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017392 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015170 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012808 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019534 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023001 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016546 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016662 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018540 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014733 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012481 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015504 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013633 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015698 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022675 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019972 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014629 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028176 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013108 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036220 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021687 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024919 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026898 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019756 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023875 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035065 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017838 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028337 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017495 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015504 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013633 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013458 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016115 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013525 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029569 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036812 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059504 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027450 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048923 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036444 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021585 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019756 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023875 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035065 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017838 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028338 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017495 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015170 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012808 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019534 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023001 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016546 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016662 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015504 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012481 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015698 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022675 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012392 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015348 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012991 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018509 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023875 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037856 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018792 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032335 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022215 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.012226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4594 % Double Excitation Contribution : 9.5406 % ||T1||/||T2|| : 3.0792 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 | 96 | | 0.395984 | | 2 3 | 2 1 | 97 | | 0.506875 | | 3 2 | 1 1 | 65 | | 0.396051 | | 3 2 | 2 1 | 66 | | 0.506963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012387 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023434 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027574 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046318 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019715 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036854 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029592 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015846 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022894 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025092 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.042393 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017079 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031239 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024607 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012365 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.012789 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026071 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027438 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035781 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.056163 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026636 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046687 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034433 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020852 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014919 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012396 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013352 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016797 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014636 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015413 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013498 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020128 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028380 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014000 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018730 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019634 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022890 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025088 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042386 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017076 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031233 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024603 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012362 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014594 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021384 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018658 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013297 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.026899 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012683 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034175 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021313 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023989 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026067 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020849 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014917 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012394 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.016680 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015415 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013500 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020131 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028385 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014002 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018733 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019637 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015353 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.013021 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025243 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034361 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050796 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024516 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040043 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027572 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016816 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012385 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023430 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027569 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046310 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019712 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036848 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029587 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015844 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025239 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034355 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050788 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024511 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040036 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027568 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014596 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021388 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018661 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013299 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.026904 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012685 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034180 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021317 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023993 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013315 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018866 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016708 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.016677 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.012787 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015351 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.013019 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016813 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027433 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035776 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.056153 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026632 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046679 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034427 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013349 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016795 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014634 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013313 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018863 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.190220 Printed all double excitations greater than 0.012355 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= 0.361044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286898 7.806881 2 0.288210 7.842583 3 0.361051 9.824694 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.009812440252730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4994 % Double Excitation Contribution : 9.5006 % ||T1||/||T2|| : 3.0864 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 | 96 | | 0.527320 | | 2 3 | 2 1 | 97 | | -0.355435 | | 3 2 | 1 1 | 65 | | 0.527320 | | 3 2 | 2 1 | 66 | | -0.355435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013408 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016050 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013470 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030264 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037282 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059676 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027588 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048901 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036342 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021565 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012377 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015336 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012960 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029427 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035403 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054497 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025146 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042048 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029374 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017299 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018611 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020136 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025019 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038774 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019204 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032759 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022423 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014892 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019870 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014533 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.028041 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013052 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036035 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021594 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024798 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026779 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029427 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035403 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054497 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025146 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042048 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029374 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017299 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.015244 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012874 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019617 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023096 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016606 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016724 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018611 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014892 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012728 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017483 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014544 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015624 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022560 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019870 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014533 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028041 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013052 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036035 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021594 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024798 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026779 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019926 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024115 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035264 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018012 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028444 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017468 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017483 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014544 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013408 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016050 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013470 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030264 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037282 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.059676 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027588 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048901 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036342 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021565 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019926 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024115 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035264 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018012 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028444 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017468 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015244 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012874 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019617 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023096 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016606 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016724 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016078 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012728 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.015624 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.022560 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012377 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015336 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012960 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020136 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025019 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038774 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019204 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032759 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022423 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190262 Printed all double excitations greater than 0.012329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6716 % Double Excitation Contribution : 9.3284 % ||T1||/||T2|| : 3.1177 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 | 96 | | -0.529897 | | 2 3 | 2 1 | 97 | | 0.354223 | | 3 2 | 1 1 | 65 | | 0.529897 | | 3 2 | 2 1 | 66 | | -0.354223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013453 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016110 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013522 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029527 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036766 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059446 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027424 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048900 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036435 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021579 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012389 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015345 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012990 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029527 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035518 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054736 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025237 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042260 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029574 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017386 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018534 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018484 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023847 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037822 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018776 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032319 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022208 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014729 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019949 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014611 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.028151 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013097 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036195 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021675 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024908 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026891 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029527 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035518 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054736 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025237 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042260 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029574 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017386 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015153 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012795 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019517 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022985 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016537 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016655 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018534 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014729 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012477 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015497 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013630 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015673 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022647 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019949 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014611 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028151 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013097 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036195 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021675 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024908 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026891 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019733 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023847 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035030 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017821 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028321 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017489 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015497 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013630 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013453 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016110 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013522 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029527 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036766 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059446 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027424 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048900 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036435 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021579 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019733 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023847 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035030 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017821 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028321 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017489 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015153 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012795 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019517 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022985 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016537 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016655 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015497 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012477 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015673 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022647 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012389 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015345 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012990 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018484 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023847 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037822 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018776 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032319 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022208 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.012217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4742 % Double Excitation Contribution : 9.5258 % ||T1||/||T2|| : 3.0819 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 | 96 | | 0.396012 | | 2 3 | 2 1 | 97 | | 0.506914 | | 3 2 | 1 1 | 65 | | 0.396079 | | 3 2 | 2 1 | 66 | | 0.507001 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012385 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023399 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027527 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046265 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019689 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036834 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029586 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015842 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022851 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025040 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.042334 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017054 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031217 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024599 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012361 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.012786 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026067 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027395 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035741 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.056107 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026612 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046663 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034428 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020846 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014918 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012397 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013342 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016783 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014631 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015388 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013482 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020105 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028357 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013992 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018722 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019630 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022848 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025036 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042326 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017051 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031212 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024595 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012359 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014569 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021357 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018633 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013279 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.026875 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012671 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034149 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021304 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023981 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026062 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020843 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014915 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012395 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.016652 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015390 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013484 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020109 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028361 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013994 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018725 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019634 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015353 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.013023 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025197 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034315 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050736 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024487 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040018 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027568 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016812 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012383 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023395 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027522 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046257 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019686 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036827 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029581 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015839 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025193 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034309 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050727 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024483 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040011 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027563 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014571 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021360 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018636 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013281 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.026880 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012674 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034155 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021307 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023985 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013307 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018849 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016701 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.016649 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.012784 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015350 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.013021 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016809 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027390 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035736 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.056098 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026608 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046655 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034422 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013339 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016780 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014628 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013305 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018845 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.190236 Printed all double excitations greater than 0.012346 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= 0.288210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287043 7.810827 2 0.288343 7.846205 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= 0.288343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287043 7.810826 2 0.288343 7.846204 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.082520586413978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7706 % Double Excitation Contribution : 9.2294 % ||T1||/||T2|| : 3.1361 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 | 96 | | 0.528138 | | 2 3 | 2 1 | 97 | | -0.355863 | | 3 2 | 1 1 | 65 | | 0.528138 | | 3 2 | 2 1 | 66 | | -0.355863 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013310 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016007 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013506 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029447 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036336 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058442 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027029 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048377 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036198 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021462 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012362 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015341 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013023 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028485 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034321 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053108 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024516 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041462 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029220 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017187 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018539 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019699 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024497 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038058 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018887 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032435 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022338 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014821 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019283 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014207 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.027456 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012776 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.035457 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021358 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024604 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026685 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028485 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034321 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.053108 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024516 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041462 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029220 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017187 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014831 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012545 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019254 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022755 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016441 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016603 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018539 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014821 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012659 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017326 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014479 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014945 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021872 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019283 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014207 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027456 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012776 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035457 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021358 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024604 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026685 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019435 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023537 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034473 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017666 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028087 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017382 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012174 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017326 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014479 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013310 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016007 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013506 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029447 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036336 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058442 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027029 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048377 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036198 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021462 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019435 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023537 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034473 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017666 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028087 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017382 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014831 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012545 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019254 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022755 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016441 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016603 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015917 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012659 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014945 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.021872 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012362 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015341 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013023 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012174 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019699 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024497 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038058 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018887 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032435 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022338 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190547 Printed all double excitations greater than 0.012152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9502 % Double Excitation Contribution : 9.0498 % ||T1||/||T2|| : 3.1702 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 | 96 | | -0.530739 | | 2 3 | 2 1 | 97 | | 0.354616 | | 3 2 | 1 1 | 65 | | 0.530739 | | 3 2 | 2 1 | 66 | | -0.354616 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013355 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016067 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013559 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028559 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035734 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058179 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026842 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048368 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036290 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021473 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012374 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015350 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013054 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028559 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034411 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053324 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024598 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041671 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029421 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017274 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012189 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018463 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017900 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023247 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037080 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018440 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031989 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022122 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014655 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019363 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014284 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.027567 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.012821 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035618 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021441 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024716 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026799 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028559 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034411 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053324 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024598 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041671 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029421 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017274 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014746 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012471 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019158 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022648 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016373 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016535 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018463 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014655 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012415 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015331 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013572 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014995 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021960 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019363 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014284 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027567 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012821 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035618 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021441 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012107 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024716 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026799 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019223 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023247 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034224 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017466 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027962 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017402 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012114 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015331 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013572 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013355 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016067 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013559 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012189 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028559 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035734 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.058179 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.026842 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048368 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036290 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021473 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019223 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023247 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034224 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017466 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027962 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017402 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014746 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012471 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019158 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022648 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016373 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016535 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015331 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012415 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014995 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.021960 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012374 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015350 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013054 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012114 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017900 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023247 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037080 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018440 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031989 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022122 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.012033 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287045 7.810892 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.083818299276629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7744 % Double Excitation Contribution : 9.2256 % ||T1||/||T2|| : 3.1368 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 | 96 | | 0.528151 | | 2 3 | 2 1 | 97 | | -0.355872 | | 3 2 | 1 1 | 65 | | 0.528151 | | 3 2 | 2 1 | 66 | | -0.355872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013309 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016006 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013506 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029434 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036322 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058421 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027019 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048366 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036194 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021459 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012361 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015341 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013023 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028473 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034305 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053088 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024506 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041452 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029217 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017184 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018538 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019693 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024493 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038048 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018884 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032431 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022337 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014820 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019275 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014199 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.027449 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012772 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.035446 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021355 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024600 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026681 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028473 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034305 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.053088 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024506 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041452 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029217 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017184 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014828 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012542 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019251 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022751 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016439 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016602 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018538 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014820 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012661 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017327 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014481 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014939 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021864 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019275 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014199 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027449 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012772 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035446 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021355 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024600 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026681 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019429 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023531 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034463 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017663 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028084 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017382 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012173 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017327 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014481 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013309 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016006 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013506 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029434 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036322 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058421 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027019 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048366 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036194 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021459 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019429 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023531 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034463 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017663 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028084 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017382 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014828 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012542 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019251 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022751 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016439 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016602 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015918 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012661 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014939 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.021864 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012361 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015341 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013023 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012173 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019693 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024493 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038048 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018884 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032431 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022337 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190551 Printed all double excitations greater than 0.012149 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.363771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2850425660 7.7564027808 2 0.2880482048 7.8381903712 3 0.3606627595 9.8141329200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.085820728401870 @@ 4 2 -107.082815089665900 @@ 4 3 -107.010200534908492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7709 % Double Excitation Contribution (+/-): 0.8348 % / 2.3943 % ||T1||/||T2|| : 5.4743 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 | 96 | | 0.537156 | | 2 3 | 2 1 | 97 | | -0.369305 | | 3 2 | 1 1 | 65 | | 0.537160 | | 3 2 | 2 1 | 66 | | -0.369301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008161 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014919 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018573 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030064 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013863 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024775 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018494 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010953 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007809 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013844 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007721 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017162 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021751 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027135 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009014 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012456 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018216 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021173 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012701 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014907 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007239 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008740 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008256 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009688 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009562 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012306 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019633 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009680 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016820 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011646 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007679 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009475 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010124 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007355 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013155 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014297 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016395 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018348 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009800 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011017 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010764 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012633 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011607 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013653 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013844 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017162 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027135 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012456 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021173 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014907 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008740 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008012 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009162 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010236 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010476 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012011 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007749 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008647 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007381 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008697 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008256 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009688 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007679 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008641 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007710 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007639 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008003 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010798 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011518 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009475 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010124 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007355 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013156 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014298 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016396 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018348 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009800 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011017 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010764 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012633 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011607 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013653 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008554 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011267 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011885 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017415 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008894 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012073 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014439 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007540 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009024 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008641 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007710 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008161 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014919 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018573 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030063 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013863 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024775 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018494 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010953 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007721 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008554 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011268 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017415 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008895 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014439 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009024 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008012 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009162 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010236 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010476 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012011 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007749 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008647 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007381 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008697 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007639 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008003 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010798 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011518 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007809 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009562 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012306 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019633 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009680 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016820 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011646 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021750 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011885 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009014 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018215 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012073 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012701 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007540 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.007188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution (+/-): 0.8705 % / 2.4738 % ||T1||/||T2|| : 5.3760 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 | 96 | | -0.546787 | | 2 3 | 2 1 | 97 | | 0.365457 | | 3 2 | 1 1 | 65 | | 0.546791 | | 3 2 | 2 1 | 66 | | -0.365459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008317 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015701 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019337 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030980 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014308 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025390 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018892 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011199 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007970 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014183 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008158 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017582 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022690 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027759 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009419 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012742 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018982 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021596 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013125 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015158 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007514 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008892 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008166 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009580 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010320 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012805 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019933 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009826 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016861 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011586 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007665 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009685 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010339 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007522 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013428 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014578 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016730 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018711 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009971 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011207 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010963 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012866 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011807 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013888 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014182 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017582 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027759 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012741 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021596 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015158 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008892 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007980 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009125 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010172 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010401 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011913 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007691 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008571 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008613 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008166 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009580 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007665 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008876 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007492 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007821 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008187 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011040 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011763 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009685 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010339 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007522 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013428 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014578 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016730 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018711 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009971 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011207 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010963 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012866 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011807 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013888 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008565 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011316 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012208 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017380 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008937 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012439 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014355 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007599 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008864 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008876 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007492 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008316 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015701 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019337 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030980 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014308 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025390 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018892 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011199 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008158 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008564 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011316 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017379 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008937 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014355 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008864 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007980 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009125 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010172 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010401 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011913 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007692 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008572 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008613 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007821 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008187 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011040 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011763 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007970 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010320 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012804 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019932 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009826 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016861 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011586 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022690 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012208 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009418 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018982 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012439 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013125 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007599 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.007315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3969 % Double Excitation Contribution (+/-): 1.0891 % / 2.5140 % ||T1||/||T2|| : 5.1724 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 | 96 | | 0.417283 | | 2 3 | 2 1 | 97 | | 0.514442 | | 3 2 | 1 1 | 65 | | 0.417970 | | 3 2 | 2 1 | 66 | | 0.515328 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012085 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015110 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024527 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010700 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019549 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015578 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008403 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011336 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026051 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014447 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021772 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022532 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012819 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009559 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015265 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016665 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011192 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012946 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011234 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013257 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014505 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017250 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028391 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013106 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023570 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017515 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010533 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008496 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007862 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008097 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009955 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010611 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013596 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014943 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008436 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009870 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008764 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010350 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011317 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014424 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022495 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009543 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016638 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012925 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010084 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010877 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008595 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009525 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012346 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.013685 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015339 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017349 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.009552 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010824 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010319 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012177 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011215 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013234 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010515 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008545 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008804 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007875 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008111 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009971 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010629 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013619 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014968 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008450 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009886 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008779 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010367 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007796 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014099 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015688 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022699 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025594 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011754 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017098 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020112 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011926 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014032 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008460 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012064 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015086 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024487 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010683 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019517 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015553 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008389 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026007 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014075 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015661 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025550 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011734 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020077 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014008 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010101 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010896 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008610 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009542 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012367 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013708 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015366 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017379 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.009569 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010843 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010337 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012198 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009583 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008452 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008531 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008789 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007783 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008445 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014481 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017219 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028342 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013082 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023529 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017485 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021737 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022659 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012798 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008482 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009567 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015240 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017068 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008438 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011173 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.007593 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= 0.360663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285054 7.756701 2 0.288061 7.838542 3 0.360678 9.814560 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.010184826639275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7756 % Double Excitation Contribution (+/-): 0.8335 % / 2.3909 % ||T1||/||T2|| : 5.4785 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 | 96 | | 0.537160 | | 2 3 | 2 1 | 97 | | -0.369334 | | 3 2 | 1 1 | 65 | | 0.537166 | | 3 2 | 2 1 | 66 | | -0.369333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008159 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014896 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018548 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030034 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013850 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024763 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018489 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010950 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007809 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013821 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007709 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017138 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021718 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027103 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009003 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012444 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018201 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021161 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012695 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014902 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007236 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008738 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008254 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009685 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009551 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012293 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019616 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009671 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016814 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011644 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007677 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009462 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010111 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007345 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013140 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014283 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016381 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018333 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009792 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011010 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010758 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012627 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011603 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013649 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013821 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017138 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027103 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012444 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021160 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014901 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008738 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008004 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009155 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010229 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010470 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012004 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007746 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008643 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007378 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008694 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008254 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009685 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007677 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008636 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007708 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007626 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007990 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010781 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011503 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009462 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010111 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007345 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013140 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014284 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016381 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018333 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009793 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011010 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010758 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012627 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011603 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013649 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008543 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011253 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011872 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017399 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008887 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012065 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014432 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007538 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009021 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008637 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007708 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008159 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014895 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018548 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030033 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013850 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024763 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018489 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010950 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007708 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008543 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011253 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017399 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008887 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014432 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009021 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008004 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009155 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010229 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010470 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012004 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007746 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008643 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007378 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008693 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007626 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007990 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010781 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011503 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007809 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009551 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012293 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019617 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009672 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016814 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011644 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021718 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011872 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009003 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018200 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012065 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012695 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007538 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.007183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6606 % Double Excitation Contribution (+/-): 0.8691 % / 2.4703 % ||T1||/||T2|| : 5.3801 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 | 96 | | -0.546821 | | 2 3 | 2 1 | 97 | | 0.365454 | | 3 2 | 1 1 | 65 | | 0.546820 | | 3 2 | 2 1 | 66 | | -0.365453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008314 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015681 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019313 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030949 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014295 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025378 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018887 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011196 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007968 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014159 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008145 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017557 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022660 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027728 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009407 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012728 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018967 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021584 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013119 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015154 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007510 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008889 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008164 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009578 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010308 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012792 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019915 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009818 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016853 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011583 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007663 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009672 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010327 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007512 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013415 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014565 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016717 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018698 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009965 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011201 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010958 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012861 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011803 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013884 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014159 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017557 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027728 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012728 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021584 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015154 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008889 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007972 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009117 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010164 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010393 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011905 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007687 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008567 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008610 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008164 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009578 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007663 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008872 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007489 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007808 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008174 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011025 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011749 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009672 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010327 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007512 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013415 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014565 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016717 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018697 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009965 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011201 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010958 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012861 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011803 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013884 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008552 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011302 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012193 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017363 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008929 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012430 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014348 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007595 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008861 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008872 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007489 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008314 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015681 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019314 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030949 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014295 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025378 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018887 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011196 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008145 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008552 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011302 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017363 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008929 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014348 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008861 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007972 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009117 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010164 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010393 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011905 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007687 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008567 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008610 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007808 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008174 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011025 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011749 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007968 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010308 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012792 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019915 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009818 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016854 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011583 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022660 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012193 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009407 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018967 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012430 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013119 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007595 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.007310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4028 % Double Excitation Contribution (+/-): 1.0871 % / 2.5100 % ||T1||/||T2|| : 5.1768 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 | 96 | | 0.417327 | | 2 3 | 2 1 | 97 | | 0.514441 | | 3 2 | 1 1 | 65 | | 0.418012 | | 3 2 | 2 1 | 66 | | 0.515325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012065 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015091 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024498 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010687 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019539 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015573 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008401 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011314 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026009 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014425 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021745 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022502 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012805 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009547 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015257 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016653 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011188 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012941 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011230 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013253 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014488 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017228 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028362 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013092 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023556 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017509 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010529 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008489 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007850 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008086 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009944 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010601 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013584 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014931 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008431 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009865 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008761 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010347 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011296 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014402 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022465 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009532 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016626 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012920 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010072 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010864 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008585 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009514 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012335 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.013672 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015327 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017337 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.009547 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010818 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010314 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012171 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011211 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013230 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010511 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008532 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008791 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007863 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008100 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009960 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010618 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013607 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014956 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008445 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009881 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008776 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010364 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007793 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014080 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015666 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022671 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025567 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011742 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017085 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020100 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011920 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014026 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008456 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012044 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015067 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024458 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010670 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019507 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015548 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008387 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025965 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014055 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015639 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025523 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011722 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020066 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014002 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010089 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010883 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008599 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009531 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012356 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013696 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015354 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017367 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.009563 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010836 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010331 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012192 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009577 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008449 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008518 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008777 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007779 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008442 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014464 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017197 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028313 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013069 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023516 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017479 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021710 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022632 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012784 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008475 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009561 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015232 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017055 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008434 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011170 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.007586 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= 0.288061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285146 7.759217 2 0.288195 7.842180 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= 0.288195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285147 7.759255 2 0.288196 7.842218 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.082667058708893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution (+/-): 0.8030 % / 2.3134 % ||T1||/||T2|| : 5.5757 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 | 96 | | 0.537375 | | 2 3 | 2 1 | 97 | | -0.369481 | | 3 2 | 1 1 | 65 | | 0.537375 | | 3 2 | 2 1 | 66 | | -0.369480 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008127 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014386 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018003 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029357 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013541 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024468 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018394 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010885 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007803 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013234 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007404 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021024 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026351 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008726 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012098 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017876 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020837 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012597 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014806 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007173 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008670 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008212 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009643 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009238 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011967 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019216 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009489 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016634 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011592 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007634 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009130 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009810 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007173 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012807 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013978 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016057 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018025 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009657 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010881 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010647 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012516 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011541 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013586 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013234 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026351 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012098 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020837 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014806 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008670 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007794 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008948 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010042 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010283 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011826 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007651 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008555 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007311 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008628 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008212 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009643 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007634 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008528 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007670 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007228 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007648 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010386 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011150 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009130 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009810 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007173 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012807 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013978 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016057 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018025 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009657 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010881 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010647 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012516 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011541 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013586 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008187 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010891 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011519 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016961 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008687 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011870 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014235 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007484 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008971 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008528 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007670 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008127 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014386 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018003 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029357 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013541 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024468 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018394 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010885 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007404 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008187 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010891 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016961 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008687 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014235 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008971 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007794 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008948 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010042 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010283 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011826 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007651 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008555 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007311 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008628 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007228 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007648 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010386 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011150 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007803 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009238 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011967 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019216 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009489 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016634 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011592 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021024 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011520 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008726 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017876 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011870 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012597 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007484 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.007061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7708 % Double Excitation Contribution (+/-): 0.8369 % / 2.3922 % ||T1||/||T2|| : 5.4743 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 | 96 | | -0.547155 | | 2 3 | 2 1 | 97 | | 0.365574 | | 3 2 | 1 1 | 65 | | 0.547154 | | 3 2 | 2 1 | 66 | | -0.365574 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008285 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015243 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018803 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030279 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013989 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025081 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018795 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011131 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007963 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013568 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007829 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016933 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021953 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026972 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009121 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012377 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018634 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021256 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013020 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015061 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007445 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008819 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008119 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009533 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010069 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012505 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019522 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009642 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016670 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011528 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007618 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009328 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010017 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007342 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013075 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014254 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016387 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018385 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009830 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011071 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010846 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012750 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011743 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013824 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013568 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016933 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026972 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012377 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021256 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015061 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008819 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007756 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008905 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009971 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010201 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011723 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007591 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008476 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007237 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008542 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008119 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009533 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007618 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008770 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007445 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007392 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007820 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010620 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011387 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009328 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010017 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007342 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013075 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014254 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016387 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018385 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009830 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011071 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010846 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012750 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011743 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013824 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008199 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010950 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011836 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016928 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008735 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012230 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014148 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007537 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008810 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008770 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007445 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008285 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015243 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018803 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030279 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013989 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025081 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018795 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011131 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007829 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008199 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010950 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016928 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008735 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014148 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008810 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007756 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008905 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009971 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010201 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011723 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007591 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008476 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007237 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008542 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007392 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007820 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.010620 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011387 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007963 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010069 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012505 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019522 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009642 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016670 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011528 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021953 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011836 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009121 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018634 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012230 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013020 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007537 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.007188 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285154 7.759427 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.085709588295344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8875 % Double Excitation Contribution (+/-): 0.8019 % / 2.3106 % ||T1||/||T2|| : 5.5793 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 | 96 | | 0.537386 | | 2 3 | 2 1 | 97 | | -0.369498 | | 3 2 | 1 1 | 65 | | 0.537386 | | 3 2 | 2 1 | 66 | | -0.369497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008126 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014369 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017984 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029333 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013528 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024455 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018390 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010882 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007802 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013215 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007393 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016497 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020999 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026326 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008716 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012087 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017863 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020826 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012592 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014802 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007170 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008667 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008210 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009641 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009227 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011956 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019201 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009482 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016626 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011590 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007632 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009119 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009799 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007166 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012797 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013967 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016045 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018013 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009653 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010876 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010643 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012511 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011538 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013583 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013215 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016497 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026326 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012087 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020826 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014802 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008667 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007787 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008942 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010035 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010277 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011819 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007648 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008551 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007309 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008625 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008210 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009641 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007632 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008524 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007669 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007217 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007636 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010375 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011139 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009119 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009799 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007166 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012797 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013967 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016045 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018013 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009653 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010876 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010643 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012511 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011538 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013583 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008176 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010880 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011506 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016948 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008681 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011862 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014230 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007481 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008969 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008524 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007669 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008126 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014369 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017984 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029333 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013528 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024455 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018390 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010882 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007393 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008176 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010880 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016948 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008681 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014230 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008969 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007787 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008942 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010035 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010277 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011819 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007648 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008551 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007309 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008625 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007217 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007636 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010375 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011139 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007802 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009227 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011956 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019202 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009482 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016626 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011590 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020999 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011506 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008716 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017863 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011862 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012592 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007481 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.007057 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9861008374 Total MP2 energy: -107.3603729125 Total CC2 energy: -107.3651923439 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2065969 | 5.62179 | 45342.773 | 91.43 | | ^1A1 | 2 | 0.2544958 | 6.92518 | 55855.381 | 91.66 | | ^1A1 | 3 | 0.2586954 | 7.03946 | 56777.070 | 90.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2054530 | 5.59066 | 45091.717 | 96.66 | | ^3A1 | 2 | 0.2507963 | 6.82452 | 55043.432 | 97.09 | | ^3A1 | 3 | 0.2536766 | 6.90289 | 55675.574 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1916792 | 5.21586 | 42068.729 | 91.22 | | ^1B1 | 2 | 0.2700953 | 7.34967 | 59279.055 | 91.59 | | ^1B1 | 3 | 0.2731320 | 7.43230 | 59945.553 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1913193 | 5.20606 | 41989.726 | 96.75 | | ^3B1 | 2 | 0.2693128 | 7.32837 | 59107.324 | 96.81 | | ^3B1 | 3 | 0.2710765 | 7.37637 | 59494.423 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1916792 | 5.21586 | 42068.729 | 91.22 | | ^1B2 | 2 | 0.2700953 | 7.34967 | 59279.055 | 91.59 | | ^1B2 | 3 | 0.2731320 | 7.43230 | 59945.553 | 91.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1913193 | 5.20606 | 41989.726 | 96.75 | | ^3B2 | 2 | 0.2693128 | 7.32837 | 59107.324 | 96.81 | | ^3B2 | 3 | 0.2710765 | 7.37637 | 59494.423 | 96.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2544960 | 6.92519 | 55855.425 | 91.32 | | ^1A2 | 2 | 0.2557197 | 6.95849 | 56123.996 | 91.58 | | ^1A2 | 3 | 0.3210330 | 8.73575 | 70458.595 | 90.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2536747 | 6.90284 | 55675.157 | 96.95 | | ^3A2 | 2 | 0.2555152 | 6.95292 | 56079.103 | 96.82 | | ^3A2 | 3 | 0.3208521 | 8.73083 | 70418.901 | 96.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1585954690 2 ^1A1 -107.1106965022 3 ^1A1 -107.1064969771 1 ^3A1 -107.1597393606 2 ^3A1 -107.1143960100 3 ^3A1 -107.1115157591 1 ^1B1 -107.1735131087 2 ^1B1 -107.0950970938 3 ^1B1 -107.0920603038 1 ^3B1 -107.1738730732 2 ^3B1 -107.0958795562 3 ^3B1 -107.0941158034 1 ^1B2 -107.1735131087 2 ^1B2 -107.0950970938 3 ^1B2 -107.0920603038 1 ^3B2 -107.1738730732 2 ^3B2 -107.0958795562 3 ^3B2 -107.0941158034 1 ^1A2 -107.1106962982 2 ^1A2 -107.1094725992 3 ^1A2 -107.0441593590 1 ^3A2 -107.1115176618 2 ^3A2 -107.1096771478 3 ^3A2 -107.0443402208 Total SCF energy: -106.9861008374 Total RSTAR energy: -107.3651923439 Total CCSD energy: -107.3594075875 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2480932 | 6.75096 | 54450.158 | 95.19 | | ^1A1 | 2 | 0.2897422 | 7.88429 | 63591.069 | 95.10 | | ^1A1 | 3 | 0.3044738 | 8.28515 | 66824.275 | 94.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2446080 | 6.65612 | 53685.245 | 98.35 | | ^3A1 | 2 | 0.2819582 | 7.67247 | 61882.677 | 98.51 | | ^3A1 | 3 | 0.2869413 | 7.80807 | 62976.333 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2306822 | 6.27718 | 50628.901 | 95.02 | | ^1B1 | 2 | 0.3077810 | 8.37515 | 67550.128 | 95.21 | | ^1B1 | 3 | 0.3110907 | 8.46521 | 68276.524 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2283775 | 6.21447 | 50123.057 | 98.34 | | ^3B1 | 2 | 0.3053351 | 8.30859 | 67013.301 | 98.40 | | ^3B1 | 3 | 0.3072874 | 8.36172 | 67441.795 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2306822 | 6.27718 | 50628.901 | 95.02 | | ^1B2 | 2 | 0.3077810 | 8.37515 | 67550.128 | 95.21 | | ^1B2 | 3 | 0.3110907 | 8.46521 | 68276.524 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2283775 | 6.21447 | 50123.057 | 98.34 | | ^3B2 | 2 | 0.3053351 | 8.30859 | 67013.301 | 98.40 | | ^3B2 | 3 | 0.3072874 | 8.36172 | 67441.795 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2897434 | 7.88432 | 63591.318 | 94.96 | | ^1A2 | 2 | 0.2909657 | 7.91758 | 63859.589 | 95.18 | | ^1A2 | 3 | 0.3643613 | 9.91478 | 79968.071 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2869396 | 7.80802 | 62975.969 | 98.43 | | ^3A2 | 2 | 0.2906131 | 7.90798 | 63782.195 | 98.36 | | ^3A2 | 3 | 0.3637706 | 9.89870 | 79838.408 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1113144120 2 ^1A1 -107.0696653540 3 ^1A1 -107.0549337848 1 ^3A1 -107.1147996088 2 ^3A1 -107.0774493616 3 ^3A1 -107.0724663002 1 ^1B1 -107.1287253384 2 ^1B1 -107.0516265537 3 ^1B1 -107.0483168501 1 ^3B1 -107.1310301344 2 ^3B1 -107.0540725189 3 ^3B1 -107.0521201579 1 ^1B2 -107.1287253384 2 ^1B2 -107.0516265537 3 ^1B2 -107.0483168501 1 ^3B2 -107.1310301344 2 ^3B2 -107.0540725189 3 ^3B2 -107.0521201579 1 ^1A2 -107.0696642225 2 ^1A2 -107.0684418896 3 ^1A2 -106.9950462450 1 ^3A2 -107.0724679570 2 ^3A2 -107.0687945211 3 ^3A2 -106.9956370301 Total SCF energy: -106.9861008374 Total RSTAR energy: -107.3594075875 Total CC3 energy: -107.3708632944 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2424463 | 6.59730 | 53210.812 | 90.43 | | ^1A1 | 2 | 0.2870426 | 7.81083 | 62998.573 | 91.10 | | ^1A1 | 3 | 0.2978276 | 8.10430 | 65365.597 | 89.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2401275 | 6.53420 | 52701.905 | 96.34 | | ^3A1 | 2 | 0.2810976 | 7.64905 | 61693.787 | 97.05 | | ^3A1 | 3 | 0.2851533 | 7.75942 | 62583.912 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2263149 | 6.15834 | 49670.388 | 90.45 | | ^1B1 | 2 | 0.3039536 | 8.27100 | 66710.114 | 90.86 | | ^1B1 | 3 | 0.3083337 | 8.39019 | 67671.431 | 90.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2249002 | 6.11985 | 49359.891 | 96.52 | | ^3B1 | 2 | 0.3023548 | 8.22749 | 66359.203 | 96.66 | | ^3B1 | 3 | 0.3052182 | 8.30541 | 66987.653 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2263149 | 6.15834 | 49670.388 | 90.45 | | ^1B2 | 2 | 0.3039536 | 8.27100 | 66710.114 | 90.86 | | ^1B2 | 3 | 0.3083337 | 8.39019 | 67671.431 | 90.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2249002 | 6.11985 | 49359.891 | 96.52 | | ^3B2 | 2 | 0.3023548 | 8.22749 | 66359.203 | 96.66 | | ^3B2 | 3 | 0.3052182 | 8.30541 | 66987.653 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2870450 | 7.81089 | 62999.094 | 90.77 | | ^1A2 | 2 | 0.2883427 | 7.84620 | 63283.909 | 90.95 | | ^1A2 | 3 | 0.3610509 | 9.82469 | 79241.502 | 90.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2851537 | 7.75943 | 62584.004 | 96.89 | | ^3A2 | 2 | 0.2881962 | 7.84222 | 63251.762 | 96.77 | | ^3A2 | 3 | 0.3606785 | 9.81456 | 79159.773 | 96.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1284169925 2 ^1A1 -107.0838206714 3 ^1A1 -107.0730357174 1 ^3A1 -107.1307357449 2 ^3A1 -107.0897657166 3 ^3A1 -107.0857100080 1 ^1B1 -107.1445483539 2 ^1B1 -107.0669096462 3 ^1B1 -107.0625295629 1 ^3B1 -107.1459630820 2 ^3B1 -107.0685085142 3 ^3B1 -107.0656450887 1 ^1B2 -107.1445483539 2 ^1B2 -107.0669096462 3 ^1B2 -107.0625295629 1 ^3B2 -107.1459630820 2 ^3B2 -107.0685085142 3 ^3B2 -107.0656450887 1 ^1A2 -107.0838182993 2 ^1A2 -107.0825205864 3 ^1A2 -107.0098124403 1 ^3A2 -107.0857095883 2 ^3A2 -107.0826670587 3 ^3A2 -107.0101848266 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57128.303 17796.589 Date and time (Linux) : Thu Jan 23 03:30:39 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 52 minutes 16 seconds Total wall time used in DALTON: 4 hours 56 minutes 39 seconds Date and time (Linux) : Thu Jan 23 03:30:39 2020 Host name : nazare087.cluster