************************************************************************ *************** 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 22:16:49 2020 Host name : cribbar001 * 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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.47272542 1.20154810 4.00793303 Time used in DERHAM is 0.14 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 5.45 seconds Total CPU time used in HERMIT: 5.81 seconds Total wall time used in HERMIT: 1.89 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:16:51 2020 Host name : cribbar001 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 1.19 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -106.601187266 2.22D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.962371 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.756299506 7.24D-01 -1.55D-01 4 1 1 0 Virial theorem: -V/T = 1.995872 @ MULPOP Li 0.59; F -0.59; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.778202718 2.28D-01 -2.19D-02 4 1 1 0 Virial theorem: -V/T = 1.983854 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.781977568 5.09D-02 -3.77D-03 4 1 1 0 Virial theorem: -V/T = 1.987145 @ MULPOP Li 0.57; F -0.57; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.782514315 1.31D-02 -5.37D-04 4 1 1 0 Virial theorem: -V/T = 1.986980 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 6 -106.782558704 2.77D-03 -4.44D-05 4 1 1 0 Virial theorem: -V/T = 1.987002 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 7 -106.782560500 5.09D-04 -1.80D-06 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 8 -106.782560536 7.72D-05 -3.65D-08 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 9 -106.782560537 1.51D-05 -9.93D-10 4 1 1 0 Virial theorem: -V/T = 1.987012 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 10 -106.782560537 2.94D-06 -3.31D-11 4 1 1 0 Virial theorem: -V/T = 1.987013 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 11 -106.782560537 5.05D-07 -1.05D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.782560537298 5.05D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12724066 -2.42099904 -1.40717604 -0.52489235 0.00557875 0.04591480 0.06584932 0.13752495 0.17392079 0.19073659 0.21334091 0.34917672 0.43893965 0.44488484 0.47233181 0.50836905 0.58642753 0.74165068 0.88104332 0.98677061 1.01092828 1.02484777 1.21032100 1.26628055 2 B1 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463 0.46311157 0.50040892 0.57103812 0.70355154 0.96379831 1.13997727 1.26306056 1.37393222 1.37642892 1.45862626 1.60899782 1.98705424 2.61980603 3.28731829 4.29103232 4.80776264 3 B2 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463 0.46311157 0.50040892 0.57103812 0.70355154 0.96379831 1.13997727 1.26306056 1.37393222 1.37642892 1.45862626 1.60899782 1.98705424 2.61980603 3.28731829 4.29103232 4.80776264 4 A2 0.17392079 0.47233181 0.50836905 1.01092828 1.21032100 1.26628055 1.33316218 2.00041988 2.45134543 4.85901579 5.99735409 12.04444996 12.06696206 15.23934912 15.55712139 31.91852854 E(LUMO) : 0.00557875 au (symmetry 1) - E(HOMO) : -0.52489235 au (symmetry 1) ------------------------------------------ gap : 0.53047110 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.016 1.119 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.782560537298 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.282560537298 @ Final gradient norm: 0.000000505210 Date and time (Linux) : Wed Jan 22 22:16:52 2020 Host name : cribbar001 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9724 0.1762 -0.0481 -0.0069 0.0314 0.0458 2 Li :s 0.0003 0.0386 -0.1696 0.2852 -0.1006 0.0655 -0.0593 3 Li :s 0.0009 0.0026 -0.0581 -0.0721 -12.3409 12.6674 37.2459 4 Li :s 0.0016 -0.0801 0.0130 0.0344 21.4091 -27.3008 -63.6238 5 Li :s -0.0001 0.0031 -0.0007 -0.0015 -3.0286 3.0037 6.1381 6 Li :pz 0.0001 0.0067 -0.0883 0.1820 0.0183 0.0087 0.0248 7 Li :pz 0.0013 -0.1432 0.1444 -0.1256 -0.3181 -2.8703 1.4826 8 Li :pz 0.0000 -0.0043 0.0025 -0.0295 -0.0953 -1.1432 1.1179 9 Li :pz -0.0000 0.0008 -0.0004 0.0035 0.5046 1.3909 -0.7230 10 Li :dxx -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878 11 Li :dyy -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878 12 Li :dzz 0.0001 -0.0080 -0.0072 0.0087 -0.0477 -0.4554 0.1605 13 Li :dxx -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561 14 Li :dyy -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561 15 Li :dzz -0.0002 0.0078 0.0075 0.0381 0.0608 1.1793 -0.1742 16 Li :dxx -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423 17 Li :dyy -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423 18 Li :dzz -0.0003 0.0117 -0.0033 -0.0218 -2.3599 2.9578 6.9425 19 Li :fxxz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722 20 Li :fyyz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722 21 Li :fzzz -0.0000 0.0076 -0.0150 0.0144 -0.0008 0.0260 0.0040 22 Li :fxxz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732 23 Li :fyyz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732 24 Li :fzzz -0.0001 0.0113 -0.0121 0.0098 0.0489 0.3263 -0.1874 25 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128 26 Li :g500 0.0000 0.0004 0.0003 -0.0029 0.0144 0.0055 -0.0256 27 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143 28 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128 29 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143 30 Li :g500 0.0000 -0.0008 -0.0007 -0.0033 -0.0128 -0.0964 0.0374 31 F :s 1.0018 -0.0033 0.0081 0.0017 -0.0006 0.0007 0.0009 32 F :s 0.0081 0.1669 -0.9362 0.0004 0.0208 -0.0297 0.0331 33 F :s 0.0003 -0.0062 0.0066 -0.0294 0.0076 -0.0064 -0.0071 34 F :s -0.0026 -0.0012 -0.0052 0.0072 0.0098 -0.0221 0.0048 35 F :s -0.0050 0.0437 -0.0094 0.0292 0.2571 2.2937 -1.1910 36 F :pz -0.0001 -0.0985 0.0243 -0.9833 0.0218 -0.0430 0.0274 37 F :pz -0.0003 -0.0027 0.0014 -0.0219 0.0056 0.0922 -0.0312 38 F :pz 0.0000 0.0116 0.0025 0.1142 -0.0286 -0.3964 0.1380 39 F :pz 0.0003 0.0034 0.0036 -0.0578 -0.0601 -0.5280 0.3102 46 F :dxx 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053 47 F :dyy 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053 48 F :dzz 0.0002 0.0029 -0.0071 -0.0114 0.0083 0.0166 -0.0103 52 F :fxxz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104 53 F :fyyz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104 54 F :fzzz 0.0000 -0.0026 0.0024 -0.0151 0.0019 0.0317 -0.0101 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0381 -0.0000 0.0598 0.0128 -0.0754 -0.0874 -0.2285 2 Li :s 0.0686 -0.0000 0.2481 -0.1046 -0.0236 -0.3677 -0.3586 3 Li :s 23.1659 -0.0000 59.5982 -21.3029 -35.6350 64.2320 9.3311 4 Li :s -51.4253 0.0000 -99.3674 26.9508 87.2222 -93.9236 6.9056 5 Li :s 3.6332 -0.0000 6.3819 -1.6759 -4.2182 4.5332 -0.1851 6 Li :pz -0.0013 -0.0000 -0.0498 0.0271 -0.0498 0.0541 0.0139 7 Li :pz -6.4650 -0.0000 1.3751 -5.8850 14.9885 10.7122 12.7836 8 Li :pz -2.4721 -0.0000 0.4590 -2.7372 2.7630 1.8649 0.7624 9 Li :pz 1.0604 0.0000 -0.1606 0.8959 -0.7024 -0.4605 -0.1461 10 Li :dxx -0.0704 0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715 11 Li :dyy -0.0704 -0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715 12 Li :dzz -0.6012 -0.0000 -0.1059 -1.3527 1.3904 1.3413 2.0191 13 Li :dxx 1.6678 -1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407 14 Li :dyy 1.6678 1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407 15 Li :dzz 0.9386 0.0000 0.9897 3.8083 -1.9833 -2.7075 -5.8140 16 Li :dxx 5.7485 0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666 17 Li :dyy 5.7485 -0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666 18 Li :dzz 6.5306 -0.0000 11.0166 -3.9196 -11.4950 11.3604 -0.5888 19 Li :fxxz 0.3191 0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267 20 Li :fyyz 0.3191 -0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267 21 Li :fzzz 0.0721 -0.0000 0.0040 0.0276 -0.1398 -0.0261 0.0437 22 Li :fxxz 0.7089 -0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976 23 Li :fyyz 0.7089 0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976 24 Li :fzzz 0.6993 0.0000 -0.1587 0.8671 -1.5979 -1.1813 -0.6824 25 Li :g500 -0.0478 0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543 26 Li :g500 -0.0957 0.0000 0.0849 0.1582 0.0804 0.2960 -0.1087 27 Li :g500 -0.1038 0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907 28 Li :g500 -0.0478 -0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543 29 Li :g500 -0.1038 -0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907 30 Li :g500 -0.0857 -0.0000 -0.0370 -0.3193 0.2124 0.2835 0.6175 31 F :s 0.0087 0.0000 -0.0045 -0.0109 -0.0191 -0.0070 -0.0404 32 F :s 0.1079 0.0000 -0.0259 0.0436 0.0730 0.0573 -0.1585 33 F :s -0.0968 -0.0000 0.0648 0.1533 0.2461 0.1056 0.5810 34 F :s -0.1661 -0.0000 0.1629 0.3399 0.5981 0.3970 2.0834 35 F :s 5.8589 0.0000 -1.9717 3.4975 -14.0590 -9.6758 -18.1772 36 F :pz -0.0218 0.0000 0.0528 0.0953 0.0614 -0.0313 -0.0510 37 F :pz 0.2181 -0.0000 -0.0048 0.2151 -0.4430 -0.2118 0.0542 38 F :pz -0.9165 0.0000 0.0186 -0.9537 1.8653 0.9142 -0.1491 39 F :pz -1.1846 -0.0000 0.3539 -1.0700 2.8878 2.1674 2.5558 40 F :dxx -0.0025 0.0003 0.0019 0.0043 0.0066 0.0022 0.0150 41 F :dyy -0.0025 -0.0003 0.0019 0.0043 0.0066 0.0022 0.0150 42 F :dzz -0.0036 -0.0000 0.0011 0.0045 0.0097 0.0046 0.0152 43 F :dxx -0.0086 0.0002 0.0052 0.0111 0.0211 0.0080 0.0427 44 F :dyy -0.0086 -0.0002 0.0052 0.0111 0.0211 0.0080 0.0427 45 F :dzz -0.0041 -0.0000 0.0043 0.0114 0.0114 0.0075 0.0461 46 F :dxx -0.1193 -0.0004 0.0777 0.1571 0.3126 0.1539 0.7643 47 F :dyy -0.1193 0.0004 0.0777 0.1571 0.3126 0.1539 0.7643 48 F :dzz -0.0364 -0.0000 0.0670 0.2118 0.1489 0.0856 0.7606 52 F :fxxz 0.0746 -0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124 53 F :fyyz 0.0746 0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124 54 F :fzzz 0.0732 -0.0000 0.0010 0.0751 -0.1499 -0.0692 0.0156 56 F :g500 -0.0013 -0.0000 0.0014 0.0028 0.0035 0.0016 0.0116 57 F :g500 -0.0024 0.0001 0.0013 0.0034 0.0058 0.0020 0.0106 59 F :g500 -0.0024 -0.0001 0.0013 0.0034 0.0058 0.0020 0.0106 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000 2 Li :px 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000 3 Li :px -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000 4 Li :px 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000 5 Li :dxz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000 6 Li :dxz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000 7 Li :dxz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000 8 Li :fxxx -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843 9 Li :fxyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529 10 Li :fxzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 -0.0000 11 Li :fxxx -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645 12 Li :fxyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935 13 Li :fxzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000 14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060 15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180 16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000 17 F :px -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000 18 F :px 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 -0.0000 19 F :px 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000 20 F :px -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000 23 F :dxz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000 27 F :fxxx -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016 28 F :fxyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047 29 F :fxzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0780 0.3149 0.0150 -0.0957 2 Li :px -1.6320 1.8432 -6.1895 4.4595 3 Li :px 1.2195 1.9455 0.1700 -0.1786 4 Li :px -0.3323 -0.5207 -0.0460 0.0462 5 Li :dxz 1.8630 -0.7301 -2.1182 -1.6244 6 Li :dxz -8.7692 4.4163 3.2767 10.0921 7 Li :dxz 1.4478 -0.5619 -0.7240 -0.9915 8 Li :fxxx 0.0131 0.1289 0.1681 -0.3156 9 Li :fxyy 0.0131 0.1289 0.1681 -0.3156 10 Li :fxzz 0.2109 0.2463 -0.3716 0.7405 11 Li :fxxx 0.0027 -0.6131 0.4854 -0.2243 12 Li :fxyy 0.0027 -0.6131 0.4854 -0.2243 13 Li :fxzz -0.7849 -0.1694 -0.5468 -0.0672 14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372 17 F :px 0.2689 -0.2242 -0.1139 0.3415 18 F :px 0.3857 -0.0465 0.4896 -0.2724 19 F :px -1.6532 0.1967 -2.1801 1.3312 20 F :px 1.8604 -1.8715 6.9182 -4.4556 22 F :dxz -0.0026 -0.0007 -0.0046 0.0347 23 F :dxz 0.0039 0.0622 -0.1838 0.3780 27 F :fxxx 0.1648 -0.0241 0.2208 -0.1407 28 F :fxyy 0.1648 -0.0241 0.2208 -0.1407 29 F :fxzz 0.1671 -0.0178 0.2186 -0.1569 30 F :g500 -0.0007 -0.0030 0.0074 -0.0102 31 F :g500 -0.0007 -0.0030 0.0074 -0.0102 32 F :g500 -0.0007 -0.0034 0.0072 -0.0106 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000 2 Li :py 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000 3 Li :py -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 -0.0000 4 Li :py 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 0.0000 5 Li :dyz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000 6 Li :dyz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000 7 Li :dyz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000 8 Li :fxxy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529 9 Li :fyyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843 10 Li :fyzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000 11 Li :fxxy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935 12 Li :fyyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645 13 Li :fyzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000 14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180 15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060 16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000 17 F :py -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000 18 F :py 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 0.0000 19 F :py 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000 20 F :py -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000 23 F :dyz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000 27 F :fxxy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047 28 F :fyyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016 29 F :fyzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0780 0.3149 0.0150 -0.0957 2 Li :py -1.6320 1.8432 -6.1895 4.4595 3 Li :py 1.2195 1.9455 0.1700 -0.1786 4 Li :py -0.3323 -0.5207 -0.0460 0.0462 5 Li :dyz 1.8630 -0.7301 -2.1182 -1.6244 6 Li :dyz -8.7692 4.4163 3.2767 10.0921 7 Li :dyz 1.4478 -0.5619 -0.7240 -0.9915 8 Li :fxxy 0.0131 0.1289 0.1681 -0.3156 9 Li :fyyy 0.0131 0.1289 0.1681 -0.3156 10 Li :fyzz 0.2109 0.2463 -0.3716 0.7405 11 Li :fxxy 0.0027 -0.6131 0.4854 -0.2243 12 Li :fyyy 0.0027 -0.6131 0.4854 -0.2243 13 Li :fyzz -0.7849 -0.1694 -0.5468 -0.0672 14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818 16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372 17 F :py 0.2689 -0.2242 -0.1139 0.3415 18 F :py 0.3857 -0.0465 0.4896 -0.2724 19 F :py -1.6532 0.1967 -2.1801 1.3312 20 F :py 1.8604 -1.8715 6.9182 -4.4556 22 F :dyz -0.0026 -0.0007 -0.0046 0.0347 23 F :dyz 0.0039 0.0622 -0.1838 0.3780 27 F :fxxy 0.1648 -0.0241 0.2208 -0.1407 28 F :fyyy 0.1648 -0.0241 0.2208 -0.1407 29 F :fyzz 0.1671 -0.0178 0.2186 -0.1569 30 F :g500 -0.0007 -0.0030 0.0074 -0.0102 31 F :g500 -0.0007 -0.0030 0.0074 -0.0102 32 F :g500 -0.0007 -0.0034 0.0072 -0.0106 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8381 1.6983 0.8480 -3.0718 -0.0677 -0.0000 0.0888 2 Li :dxy 3.7620 -7.8710 -3.8475 11.4840 0.7082 0.0000 -0.0922 3 Li :dxy -1.8394 1.6383 0.7529 -1.4303 -0.0851 -0.0000 0.0097 4 Li :fxyz -0.0256 -0.1979 0.4234 0.0487 0.4502 -0.0000 1.5951 5 Li :fxyz 0.0680 0.6106 -1.1603 -0.0119 -0.1916 0.0000 -1.0265 6 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 -0.2887 0.0237 7 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 0.2887 0.0237 8 Li :g500 -0.2876 0.5756 0.3335 -1.1114 0.6435 -0.0000 -0.1044 9 F :dxy -0.0005 -0.0016 0.0001 -0.0038 0.0146 -0.0000 0.0093 10 F :dxy -0.0004 0.0018 -0.0129 -0.0059 -0.0191 -0.0000 0.0033 11 F :dxy 0.0008 0.0200 -0.0879 -0.0114 -0.2843 0.0000 -0.0347 13 F :fxyz 0.0004 -0.0089 0.0161 0.0096 0.0311 -0.0000 0.0289 14 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 0.0002 0.0035 15 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 -0.0002 0.0035 16 F :g500 -0.0003 -0.0008 0.0015 -0.0018 0.0108 0.0000 0.0031 Orbital 8 9 10 1 Li :dxy 0.8689 -0.6500 0.1598 2 Li :dxy -9.8735 -0.2769 1.2939 3 Li :dxy 0.9513 0.0324 -0.1125 4 Li :fxyz 0.1468 -1.1469 0.3130 5 Li :fxyz -0.0520 0.3540 -0.2117 6 Li :g500 1.0845 0.0977 -0.1560 7 Li :g500 1.0845 0.0977 -0.1560 8 Li :g500 1.1396 -0.3894 -0.1608 9 F :dxy -0.0027 -0.0054 -0.0402 10 F :dxy -0.0221 0.1769 -0.0158 11 F :dxy -0.1591 1.7229 -0.0438 12 F :fxyz 0.0038 0.0017 -0.0915 13 F :fxyz -0.0054 0.0009 1.0721 14 F :g500 0.0027 -0.0345 -0.0264 15 F :g500 0.0027 -0.0345 -0.0264 16 F :g500 0.0030 -0.0328 -0.0301 Total CPU time used in SIRIUS : 3.06 seconds Total wall time used in SIRIUS : 1.15 seconds Date and time (Linux) : Wed Jan 22 22:16:52 2020 Host name : cribbar001 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 : -107.1533100683780475 Iter. 1: Coupled cluster CC2 energy : -107.1532147280255316 Iter. 2: Coupled cluster CC2 energy : -107.1559162019501485 Iter. 3: Coupled cluster CC2 energy : -107.1566682388951790 Iter. 4: Coupled cluster CC2 energy : -107.1565497368202386 Iter. 5: Coupled cluster CC2 energy : -107.1565379149716932 Iter. 6: Coupled cluster CC2 energy : -107.1565669817891120 Iter. 7: Coupled cluster CC2 energy : -107.1565706247672978 Iter. 8: Coupled cluster CC2 energy : -107.1565677335657796 Iter. 9: Coupled cluster CC2 energy : -107.1565677392673877 CC2 energy converged to within 0.10D-07 is -107.156567739267 Final 2-norm of the CC vector function: 2.28858205D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total MP2 energy: -107.1533100684 Total CC2 energy: -107.1565677393 +--------------------------------------------+ ! 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.170 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 0.2359876238 6.4215498987 2 0.3157042972 8.5907509292 3 0.3441425217 9.3645943819 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.920580115516401 @@ 1 2 -106.840863442019199 @@ 1 3 -106.812425217533672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8330 % Double Excitation Contribution : 7.1670 % ||T1||/||T2|| : 3.5990 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 | | 0.753921 | | 1 1 | 3 4 | 171 | | 0.510953 | | 1 1 | 6 4 | 174 | | -0.202168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.055117 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.055524 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.054662 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.054661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6433 % Double Excitation Contribution : 7.3567 % ||T1||/||T2|| : 3.5487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.841346 | | 1 1 | 4 4 | 172 | | -0.361787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.067427 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.065011 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056306 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059228 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056306 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.192503 Printed all double excitations greater than 0.054247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2052 % Double Excitation Contribution : 7.7948 % ||T1||/||T2|| : 3.4393 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 | | 0.582735 | | 1 1 | 3 4 | 171 | | -0.693489 | | 1 1 | 6 4 | 174 | | 0.256434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | 0.011481 | | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | 0.011260 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016217 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.018689 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018666 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.021655 | | 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | 0.011977 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014886 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.017107 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.012112 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.012550 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.018822 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.016086 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021769 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.043908 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.013950 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.047134 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.034316 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024173 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013042 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.019229 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.018487 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.019691 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054499 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.053387 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.038632 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.028789 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.014200 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.012000 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.013422 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.022070 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014335 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.017773 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.012804 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022304 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.038959 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038117 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.043365 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043404 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.025265 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026537 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018563 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015759 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011704 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.011373 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.023287 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.042764 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.040390 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.050635 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.047253 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.031800 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.030651 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.021407 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.018467 | | 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.013278 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.013404 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.014593 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.012256 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.018448 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.014846 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.012636 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022304 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.038957 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038118 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.043365 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043404 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.025265 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026537 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018563 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015759 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011704 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.011373 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.023287 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.042765 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.040389 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.050636 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.047253 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.031800 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.030651 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.021407 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.018467 | | 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.013278 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.013404 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.014593 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.012257 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.018447 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.014846 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.012636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.011168 -------------------------- 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.170 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 0.2349869965 6.3943214451 2 0.3134127221 8.5283939964 3 0.3436878067 9.3522209557 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.921580742803442 @@ 1 2 -106.843155017203756 @@ 1 3 -106.812879932591954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2808 % Double Excitation Contribution (+/-): 0.9634 % / 1.7558 % ||T1||/||T2|| : 5.9812 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 | | 0.765240 | | 1 1 | 3 4 | 171 | | 0.523085 | | 1 1 | 6 4 | 174 | | -0.204411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007686 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009384 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006638 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.006843 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009991 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011709 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007810 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.009226 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006638 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006796 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007173 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008905 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024743 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006943 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027695 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020190 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.015627 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007652 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007673 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.011900 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.014745 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.017640 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012878 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010609 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007855 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010469 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012317 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019606 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023073 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018806 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020721 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024237 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.027810 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022388 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024630 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015956 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.017734 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.015284 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016459 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010599 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011532 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008912 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010013 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.007127 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007099 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.007325 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.007740 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011949 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.015060 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.011334 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012693 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015819 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018949 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013875 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015409 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011303 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012696 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010120 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010915 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007029 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007649 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006746 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007659 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010469 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012317 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019606 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023072 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018806 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020721 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024237 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.027810 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022388 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024630 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015956 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.017734 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.015284 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016459 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010599 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011532 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008912 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010013 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.007127 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007099 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.007325 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.007740 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011950 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.015059 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.011334 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012692 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015819 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018949 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013875 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015409 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011303 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012696 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010120 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010916 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007029 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007650 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006746 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.006596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1614 % Double Excitation Contribution (+/-): 1.0192 % / 1.8194 % ||T1||/||T2|| : 5.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.842981 | | 1 1 | 4 4 | 172 | | -0.378868 | | 1 1 | 7 4 | 175 | | -0.197766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.008363 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.010326 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.007442 | | 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.006764 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | 0.007359 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.011058 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.012912 | | 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.007091 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.010431 | | 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.007066 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.007704 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012955 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.012167 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.008334 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.029274 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.008401 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.032300 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.024163 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.016747 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009115 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.007283 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.013679 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.010863 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.013040 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009818 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007285 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012479 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013732 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022403 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024403 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.022549 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025077 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.025578 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028117 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.026974 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029589 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.015237 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016964 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007367 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007039 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.017012 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.018338 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.011780 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012835 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.009592 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.010928 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.008481 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.008337 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.006988 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.007955 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009141 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.010070 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007612 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.009811 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.011034 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.012063 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.010530 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.012108 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.006877 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007560 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007153 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007723 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012479 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013732 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022403 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024403 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.022548 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025077 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.025578 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028117 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.026974 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029589 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.015237 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016964 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007367 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007039 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.017012 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.018338 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.011780 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012835 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.009592 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.010928 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.008481 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.008337 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.006988 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.007955 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.009141 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010070 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007612 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.009811 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.011034 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.012063 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.010530 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.012108 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.006877 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007560 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007153 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.006739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7980 % Double Excitation Contribution (+/-): 1.1535 % / 2.0485 % ||T1||/||T2|| : 5.4983 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 | | 0.599331 | | 1 1 | 3 4 | 171 | | -0.705451 | | 1 1 | 6 4 | 174 | | 0.266383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007700 | | 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | -0.007227 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008757 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008411 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.009411 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009626 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010974 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007662 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.008688 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.008899 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.019354 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.026187 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.024665 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017813 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012492 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.009887 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008679 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.010728 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.024014 | | 1 1 1 1 | 9 3 4 4 | 177 171 | (-) 15747 | -0.007294 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026581 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.019413 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.014519 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.007325 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.011234 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.009085 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.008850 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010250 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011112 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018928 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019727 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018347 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019555 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.021215 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.022168 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020599 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022340 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.011955 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.012978 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.012719 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013663 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008772 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009552 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.008112 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.011243 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.012165 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.019319 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.022023 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.018691 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.020557 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.022427 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.025865 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.021891 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.023994 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.014371 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.016184 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.014428 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.015562 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.009990 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.010876 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.008332 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.009381 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.007390 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007787 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009494 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007711 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010248 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011114 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018929 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019726 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018346 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019555 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.021215 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.022168 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020599 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022340 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.011955 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.012978 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.012719 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013663 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008772 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009552 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.008112 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.011244 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.012164 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.019319 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.022023 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.018692 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.020556 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.022427 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.025865 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.021891 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.023994 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.014371 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.016184 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.014427 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.015562 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.009990 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.010876 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.008332 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.009381 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.007390 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007787 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009494 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.007158 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3002732099 8.1708496838 2 0.3084160420 8.3924274149 3 0.3753583652 10.2140206928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.856294529321303 @@ 2 2 -106.848151697283924 @@ 2 3 -106.781209374032613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2634 % Double Excitation Contribution : 6.7366 % ||T1||/||T2|| : 3.7208 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 | | 0.753975 | | 1 2 | 3 1 | 127 | | 0.506206 | | 1 2 | 6 1 | 130 | | -0.196225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.053132 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062202 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.052410 | | 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | -0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.193146 Printed all double excitations greater than 0.051910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7461 % Double Excitation Contribution : 7.2539 % ||T1||/||T2|| : 3.5757 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 | | 0.818099 | | 2 1 | 2 4 | 95 | | -0.449560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059849 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.061991 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057458 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056108 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.058370 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5462 % Double Excitation Contribution : 7.4538 % ||T1||/||T2|| : 3.5236 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 | | 0.464638 | | 2 1 | 2 4 | 95 | | 0.790285 | | 2 1 | 4 4 | 97 | | -0.264532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.055364 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.058040 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.057885 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.055570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192402 Printed all double excitations greater than 0.054603 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2987802598 8.1302244424 2 0.3073966696 8.3646888808 3 0.3744736848 10.1899473129 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.857787479517071 @@ 2 2 -106.849171069686250 @@ 2 3 -106.782094054493669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6540 % Double Excitation Contribution (+/-): 0.7304 % / 1.6156 % ||T1||/||T2|| : 6.4517 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 | | 0.760437 | | 1 2 | 3 1 | 127 | | 0.516339 | | 1 2 | 6 1 | 130 | | -0.200225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009085 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010602 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007670 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012785 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023633 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022513 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.028835 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.026134 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.018612 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007154 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.017425 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011635 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009709 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008565 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010179 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011899 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018985 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022083 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018071 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.019858 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023276 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026360 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021193 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022972 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015064 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.016515 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.014202 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.015295 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009726 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010362 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.008281 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.008686 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006971 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007490 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007034 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.007538 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014423 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.013571 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018685 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.016174 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012991 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011462 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007667 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006554 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007386 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011446 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.014285 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.010726 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.012010 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015098 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.017882 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012962 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014191 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010671 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.011851 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009339 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010080 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | -0.006405 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.006829 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006667 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.006568 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007299 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019196 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.011198 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021033 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013214 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.009102 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006946 | | 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006148 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006376 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006605 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009041 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007056 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009163 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022036 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022685 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.017400 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012287 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006130 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.013535 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.014413 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.011001 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008356 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | 0.006606 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007831 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.015939 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009956 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006520 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.010173 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011705 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007959 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.009653 | | 2 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.006263 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.006127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2003 % Double Excitation Contribution (+/-): 0.9647 % / 1.8350 % ||T1||/||T2|| : 5.8922 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 | | 0.827363 | | 2 1 | 2 4 | 95 | | -0.467428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008537 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010981 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.010200 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.012720 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.006985 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007189 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010143 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.006989 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.007300 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007480 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.011476 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010451 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.010951 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008961 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.030190 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007897 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031349 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012638 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013840 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022762 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024957 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022248 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024171 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.026419 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.029014 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025974 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028323 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016116 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017769 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016711 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017970 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011575 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.012588 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.009505 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010788 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.007992 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007899 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006941 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007873 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014532 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015775 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011424 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009089 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006850 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012362 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007718 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011310 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012116 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016083 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013212 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014000 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.009720 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010327 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009452 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009533 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006783 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011547 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012896 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010408 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011441 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014323 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015794 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012619 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013841 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009394 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010222 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008770 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009426 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.022846 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016692 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008676 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006704 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007493 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.013109 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012980 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016812 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024777 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.020814 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024293 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.025516 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.029158 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026388 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.028541 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.016336 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017779 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017070 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018021 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.011837 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.012618 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006754 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.009706 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010790 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008098 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.007889 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007095 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.006693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0233 % Double Excitation Contribution (+/-): 1.0527 % / 1.9240 % ||T1||/||T2|| : 5.7091 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 | | 0.491926 | | 2 1 | 2 4 | 95 | | 0.800612 | | 2 1 | 4 4 | 97 | | -0.278736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006917 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007955 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007745 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007376 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007157 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020348 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020359 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008526 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009239 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014844 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016058 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015194 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016395 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016416 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017975 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017235 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.018722 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009484 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.010589 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010551 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011360 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007274 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007939 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.010976 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009605 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.010509 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007797 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027936 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.007103 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.029344 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.021393 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.016059 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008069 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007503 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.012425 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.014426 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.022209 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.021794 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.022394 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.020081 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.028145 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.024542 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.026238 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016018 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017777 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.016378 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.017192 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.011441 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011929 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.009419 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.010232 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007635 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007411 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (+) 27126 | -0.006943 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007525 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011807 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012866 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.021418 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.023642 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.020385 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.022138 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.025424 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.028077 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.023906 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.026130 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016064 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017636 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.015858 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.017078 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.010996 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011925 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.009098 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.010285 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007467 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007414 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007533 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007597 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008569 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007460 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008533 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014861 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.010265 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008262 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008570 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026733 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.017011 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014637 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016470 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019104 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.018103 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017119 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.018801 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009431 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.010589 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010307 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011357 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007089 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007962 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.008081 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.010414 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.009708 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.012119 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.009601 | | 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | -0.007107 | | 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.007099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3002732099 8.1708496838 2 0.3084160420 8.3924274149 3 0.3753583652 10.2140206928 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.856294529321275 @@ 3 2 -106.848151697283924 @@ 3 3 -106.781209374032613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2634 % Double Excitation Contribution : 6.7366 % ||T1||/||T2|| : 3.7208 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 | | 0.753975 | | 1 3 | 3 1 | 143 | | 0.506206 | | 1 3 | 6 1 | 146 | | -0.196225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | -0.052432 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.053132 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062202 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.052410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.193146 Printed all double excitations greater than 0.051910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7461 % Double Excitation Contribution : 7.2539 % ||T1||/||T2|| : 3.5757 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 | | 0.818099 | | 3 1 | 2 4 | 95 | | -0.449560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059849 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.061991 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.058370 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.056653 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.057458 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.056108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5462 % Double Excitation Contribution : 7.4538 % ||T1||/||T2|| : 3.5236 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 | | 0.464638 | | 3 1 | 2 4 | 95 | | 0.790285 | | 3 1 | 4 4 | 97 | | -0.264532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.055364 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.058040 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.055570 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.057885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192402 Printed all double excitations greater than 0.054603 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2987802598 8.1302244424 2 0.3073966696 8.3646888808 3 0.3744736848 10.1899473129 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.857787479517057 @@ 3 2 -106.849171069686264 @@ 3 3 -106.782094054493669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6540 % Double Excitation Contribution (+/-): 0.7304 % / 1.6156 % ||T1||/||T2|| : 6.4517 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 | | 0.760437 | | 1 3 | 3 1 | 143 | | 0.516339 | | 1 3 | 6 1 | 146 | | -0.200225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006376 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009041 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007056 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009163 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022036 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022685 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.017400 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012287 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006520 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.010173 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011899 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022083 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.019858 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026360 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022972 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.016515 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.015295 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010362 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.008686 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007490 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012785 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023633 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022513 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.028835 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.026134 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.018612 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007154 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006130 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.013535 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.014413 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.011001 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008356 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | 0.006606 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007386 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.014285 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.012010 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.017882 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014191 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.011851 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010080 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.006829 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.007538 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014423 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.013571 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018685 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.016174 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012991 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011462 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007667 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006554 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006667 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007831 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.017425 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011635 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009709 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008565 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021033 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013214 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009085 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010602 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007670 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006605 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007034 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007299 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.006568 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019196 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.011198 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.009102 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.015939 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009956 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011705 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007959 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.006946 | | 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006148 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.009653 | | 3 2 1 2 | 31 24 3 1 | 93 248 | (+) 48505 | 0.006263 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006376 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018985 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011446 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023276 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015098 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021193 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012962 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009726 | | 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | 0.006405 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015064 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010671 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.008281 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006971 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010179 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018071 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.010726 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.014202 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.006127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2003 % Double Excitation Contribution (+/-): 0.9647 % / 1.8350 % ||T1||/||T2|| : 5.8922 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 | | 0.827363 | | 3 1 | 2 4 | 95 | | -0.467428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008537 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010981 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.010200 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.012720 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.006985 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007189 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010143 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.006989 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.007300 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007480 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.011476 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010451 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.010951 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008961 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.030190 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007897 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031349 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012980 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016812 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024777 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020814 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024293 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025516 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.029158 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026388 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.028541 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016336 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017779 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017070 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018021 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011837 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.012618 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.009706 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010790 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008098 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.007889 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007095 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007877 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014532 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015775 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011424 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009089 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006850 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006783 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012896 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011441 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015794 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013841 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010222 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009426 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012362 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007718 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011310 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012116 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016083 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013212 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014000 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009720 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010327 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009452 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009533 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.022846 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016692 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008676 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.006704 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007493 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.013109 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013840 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024957 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024171 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.029014 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.028323 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017769 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.017970 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.012588 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010788 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.007899 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007873 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006754 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012638 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022762 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022248 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.026419 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.025974 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.016116 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016711 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.011575 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.009505 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.007992 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.006941 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011547 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.010408 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014323 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012619 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009394 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.006693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0233 % Double Excitation Contribution (+/-): 1.0527 % / 1.9240 % ||T1||/||T2|| : 5.7091 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 | | 0.491926 | | 3 1 | 2 4 | 95 | | 0.800612 | | 3 1 | 4 4 | 97 | | -0.278736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006917 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007955 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007745 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007376 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.007157 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020348 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020359 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008570 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026733 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017011 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014637 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016470 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019104 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018103 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017119 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.018801 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009431 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.010589 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010307 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011357 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007089 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007962 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.010976 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009605 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.010509 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007797 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027936 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.007103 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.029344 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.021393 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.016059 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008069 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007503 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | 0.012425 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012866 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.023642 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.022138 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.028077 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.026130 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017636 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.017078 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011925 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.010285 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007414 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007533 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.014426 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.022209 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.021794 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.022394 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020081 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.028145 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.024542 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.026238 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016018 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017777 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.016378 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.017192 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.011441 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011929 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.009419 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.010232 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007635 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007411 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (+) 27157 | -0.006943 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007525 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007597 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008533 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008569 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014861 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.010265 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008262 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009239 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.016058 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016395 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.017975 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.018722 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.010589 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011360 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007939 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.008081 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.010414 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.009708 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.012119 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.009601 | | 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | -0.007107 | | 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.007099 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008526 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014844 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.015194 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016416 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017235 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.009484 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010551 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007274 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011807 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.021418 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.020385 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.025424 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.023906 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016064 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.015858 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.010996 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.009098 | | 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007467 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 ******************************************************************************* -------------------------- 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. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3708634185 10.0917069712 2 0.3720873923 10.1250129912 3 0.4122742212 11.2185522317 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.785704320730161 @@ 4 2 -106.784480346981965 @@ 4 3 -106.744293518114162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2255 % Double Excitation Contribution : 6.7745 % ||T1||/||T2|| : 3.7096 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 | | 0.577112 | | 2 3 | 2 1 | 97 | | -0.325425 | | 3 2 | 1 1 | 65 | | 0.577044 | | 3 2 | 2 1 | 66 | | -0.325388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013929 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016125 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011819 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023091 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039357 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037640 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044548 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042382 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026646 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012232 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026714 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017790 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014504 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013394 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020727 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035036 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033402 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039162 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037580 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023025 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023466 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015874 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013046 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011751 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013294 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.021504 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018255 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.024583 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020755 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015293 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014008 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.035739 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035839 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.027604 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.018276 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015849 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020727 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035042 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033409 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.039168 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037582 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023026 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023469 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016845 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.017764 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013510 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014010 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014249 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012458 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.013418 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.035733 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.035837 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.027601 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012270 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.019802 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.016142 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.022405 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018324 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013570 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012369 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013931 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016128 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011821 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.015877 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013049 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011752 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023091 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039362 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037647 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044554 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042385 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.026647 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012233 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026718 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012273 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019804 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016143 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.022407 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018327 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013572 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.018273 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015847 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016844 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017762 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013508 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014246 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012457 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.013418 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017794 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014507 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013395 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012371 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013297 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021506 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018256 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024585 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.020758 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.010411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3960 % Double Excitation Contribution : 6.6040 % ||T1||/||T2|| : 3.7606 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 | | -0.580150 | | 2 3 | 2 1 | 97 | | 0.322123 | | 3 2 | 1 1 | 65 | | 0.580218 | | 3 2 | 2 1 | 66 | | -0.322164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.014012 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016222 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011889 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020518 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.038240 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037425 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044472 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042572 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026738 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012309 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026853 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017886 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014583 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013469 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020518 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034901 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033459 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039330 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.037882 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023269 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023685 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.016039 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013191 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011851 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018810 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017208 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023685 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020384 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015027 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013822 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010364 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035977 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.036060 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027771 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.018380 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.015938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.020517 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034899 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.033456 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039324 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.037877 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023266 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023684 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016670 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017574 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013359 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013819 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014352 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012548 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.013513 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010365 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.035980 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.036066 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.027773 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011625 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018810 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.015795 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021817 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018267 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013600 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012354 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014011 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016220 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011887 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.016037 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013190 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011849 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.020516 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.038237 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037422 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044465 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.042565 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026735 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.012308 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026851 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011622 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018809 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015794 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021816 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018264 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013598 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.018381 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015940 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016670 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017576 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013362 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014349 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012547 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.013512 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017885 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014581 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013467 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012352 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.018809 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017208 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023683 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.020381 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.010279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6849 % Double Excitation Contribution : 7.3151 % ||T1||/||T2|| : 3.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.950941 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.066631 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.070463 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.066312 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.064833 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.056598 | | 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.054576 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.066312 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.064833 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.056598 | | 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.054576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054093 ******************************************************************************* -------------------------- 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. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688531171 10.0370038857 2 0.3718237381 10.1178385966 3 0.4125482444 11.2260087838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.787714622196475 @@ 4 2 -106.784744001138478 @@ 4 3 -106.744019494856047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6263 % Double Excitation Contribution (+/-): 0.7290 % / 1.6446 % ||T1||/||T2|| : 6.4132 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 | | 0.578272 | | 2 3 | 2 1 | 97 | | -0.343388 | | 3 2 | 1 1 | 65 | | 0.578259 | | 3 2 | 2 1 | 66 | | -0.343383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006959 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006952 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008060 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009992 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018757 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018452 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022019 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021153 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013339 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013378 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008921 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007281 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006709 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008812 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011149 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016601 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013913 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016335 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016993 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019331 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017495 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018753 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010705 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011528 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011104 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011752 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007609 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007962 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006322 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006550 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009523 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009026 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012312 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010887 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008027 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007393 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.016408 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.017827 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016688 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.017892 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012785 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013784 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008667 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009135 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007534 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007919 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008811 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016603 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016337 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019330 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018752 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011527 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011754 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008122 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008838 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008670 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009319 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006566 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007094 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007393 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006322 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007113 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006212 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006700 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016407 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017826 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016689 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017893 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012784 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013783 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008619 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007909 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008370 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011160 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009087 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009603 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006654 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007121 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006402 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006527 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006960 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006953 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008061 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007963 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006550 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009992 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018759 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018454 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022019 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021151 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013338 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013380 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011151 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008620 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007910 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011160 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009602 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007121 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008666 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009134 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007535 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.007919 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008121 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008838 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008670 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009320 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006566 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007094 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.006320 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007110 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006211 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006700 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008922 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007281 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006709 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006527 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009524 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009026 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012313 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010886 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008027 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013914 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016992 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008370 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017494 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009087 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010705 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006654 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006322 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.007610 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011105 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.006163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5093 % Double Excitation Contribution (+/-): 0.7609 % / 1.7298 % ||T1||/||T2|| : 6.2570 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 | | -0.591767 | | 2 3 | 2 1 | 97 | | 0.330265 | | 3 2 | 1 1 | 65 | | 0.591853 | | 3 2 | 2 1 | 66 | | -0.330313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007145 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007133 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008272 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011674 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020014 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019235 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022818 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021780 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013724 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013745 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009162 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007474 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006886 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009247 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011846 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017278 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014629 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016904 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017782 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019910 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018234 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019241 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011087 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011777 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011474 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012026 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007863 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008137 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006514 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006688 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006469 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010499 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009169 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012281 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010595 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007841 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007163 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016881 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.018341 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.017147 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.018385 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013135 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014160 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008892 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009372 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007732 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.008127 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009246 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017276 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016902 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019906 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019238 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011775 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012025 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007845 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008543 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008374 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009007 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006341 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006848 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007162 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006505 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007315 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006396 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006889 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016883 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.018344 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.017150 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018389 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.013137 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014162 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008779 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007748 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008530 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011036 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009081 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009214 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006696 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006827 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006334 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007144 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007132 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008271 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.008137 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006687 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011674 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020012 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019232 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022814 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021776 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013722 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013743 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011845 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008778 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007747 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011034 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009213 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006826 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008893 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009373 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007733 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.008128 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007846 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008545 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008375 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009008 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006342 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006848 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006505 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007315 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006396 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006889 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009161 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007474 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006885 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006468 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010497 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009167 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012279 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010594 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007840 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014627 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017778 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008528 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018231 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009080 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.011086 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006696 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.006513 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007862 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011473 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.006313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0395 % Double Excitation Contribution (+/-): 1.0566 % / 1.9039 % ||T1||/||T2|| : 5.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.973056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.035989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034412 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 : -107.1565677392673877 Iter. 1: Coupled cluster CCSD energy : -107.1507189527806503 Iter. 2: Coupled cluster CCSD energy : -107.1540869436974646 Iter. 3: Coupled cluster CCSD energy : -107.1555977382275699 Iter. 4: Coupled cluster CCSD energy : -107.1554966079215490 Iter. 5: Coupled cluster CCSD energy : -107.1554539179977610 Iter. 6: Coupled cluster CCSD energy : -107.1554456507376187 Iter. 7: Coupled cluster CCSD energy : -107.1554393779332486 Iter. 8: Coupled cluster CCSD energy : -107.1554383667109676 Iter. 9: Coupled cluster CCSD energy : -107.1554397756870429 Iter. 10: Coupled cluster CCSD energy : -107.1554397530147327 Iter. 11: Coupled cluster CCSD energy : -107.1554398859990869 Iter. 12: Coupled cluster CCSD energy : -107.1554399846832837 Iter. 13: Coupled cluster CCSD energy : -107.1554399703029929 Iter. 14: Coupled cluster CCSD energy : -107.1554399314187975 Iter. 15: Coupled cluster CCSD energy : -107.1554399248409482 CCSD energy converged to within 0.10D-07 is -107.155439924841 Final 2-norm of the CC vector function: 1.55626901D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total RSTAR energy: -107.1565677393 Total CCSD energy: -107.1554399248 +--------------------------------------------+ ! 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 0.2725609858 7.4167617045 2 0.3556876509 9.6787533280 3 0.3911877495 10.6447601502 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.882878939067396 @@ 1 2 -106.799752273917832 @@ 1 3 -106.764252175329531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5622 % Double Excitation Contribution : 4.4378 % ||T1||/||T2|| : 4.6405 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 | | 0.734778 | | 1 1 | 3 4 | 171 | | 0.531455 | | 1 1 | 6 4 | 174 | | -0.219577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.010252 | | 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | 0.009523 | | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009560 | | 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.008975 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015962 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.011617 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.019101 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.013896 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010606 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.015406 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.010954 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.010925 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.011711 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.009955 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.011274 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.017464 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.033799 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.040585 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.032536 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.025387 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013871 | | 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.010683 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.012615 | | 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | 0.009263 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.021081 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008594 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.008749 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.024413 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.028874 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.022831 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.018754 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.009453 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.008468 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.009852 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.014950 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.010925 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.008619 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.009054 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.009977 | | 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.009175 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.013189 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.026214 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.025632 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.035601 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.035543 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.026179 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026340 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018945 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.016870 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011293 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.012991 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.009333 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.018976 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.017788 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.026469 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.024713 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.020249 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.019057 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.013682 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.012364 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009502 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.012179 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.009295 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.010198 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.009977 | | 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.009175 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.013189 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.026214 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.025632 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.035601 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.035543 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.026179 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026340 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018945 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.016870 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011293 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.012991 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.009333 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.018976 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.017788 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.026469 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.024713 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.020249 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.019057 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.013682 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.012364 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009502 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.012179 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.009295 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.010198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.008426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6230 % Double Excitation Contribution : 4.3770 % ||T1||/||T2|| : 4.6740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.810766 | | 1 1 | 4 4 | 172 | | -0.402732 | | 1 1 | 7 4 | 175 | | -0.201569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.047222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6716 % Double Excitation Contribution : 4.3284 % ||T1||/||T2|| : 4.7014 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 | | 0.628742 | | 1 1 | 3 4 | 171 | | -0.658176 | | 1 1 | 6 4 | 174 | | 0.278840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | 0.008989 | | 1 1 1 1 | 28 3 4 3 | 196 115 | 19225 | -0.009232 | | 1 1 1 1 | 30 3 4 3 | 198 115 | 19618 | -0.008387 | | 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | 0.008558 | | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | 0.008381 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.013428 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.014247 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.016139 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.017032 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.008820 | | 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | 0.009511 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013561 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.013952 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.008722 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.009642 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.010404 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.010635 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.008421 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.009124 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.013049 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.026795 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.009644 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.035685 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.029472 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.020962 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013108 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.009484 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018615 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.008749 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.008722 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.030976 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.036798 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.029760 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.022545 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.012869 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.009104 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.010852 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.019149 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.009909 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.014909 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.012085 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.009871 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.008827 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.008745 | | 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | -0.008985 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012053 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.022728 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023629 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.029144 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.032442 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.019753 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.022515 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016225 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.014101 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.010266 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.010927 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.011729 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.023135 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.023499 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.031041 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.032576 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.022456 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.023632 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.016997 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.015021 | | 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.010376 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.011579 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.010255 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.009397 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.014009 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.012923 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.010733 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.010046 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.008745 | | 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | -0.008985 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012052 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.022728 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023629 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.029144 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.032442 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.019753 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.022515 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016225 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.014101 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.010266 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.010927 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.011729 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.023135 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.023499 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.031041 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.032576 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.022456 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.023632 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.016997 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.015021 | | 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.010376 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.011579 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.010255 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.009397 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.014009 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.012923 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.010733 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.010046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.008322 -------------------------- 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 0.2691434704 7.3237663803 2 0.3508730908 9.5477424822 3 0.3869355007 10.5290505743 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.886296454453287 @@ 1 2 -106.804566834059415 @@ 1 3 -106.768504424131550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4425 % Double Excitation Contribution (+/-): 0.4599 % / 1.0976 % ||T1||/||T2|| : 7.9502 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 | | 0.734943 | | 1 1 | 3 4 | 171 | | 0.540549 | | 1 1 | 6 4 | 174 | | -0.218248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005259 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006522 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | 0.005636 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | 0.005164 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007815 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005695 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009464 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.006956 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005287 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007655 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005514 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005466 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005829 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005930 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014628 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.005050 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019800 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016158 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012573 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006953 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.005291 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006295 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010519 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010028 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.014107 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011445 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.009364 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007577 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.005045 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005423 | | 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.004998 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005386 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.006778 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010668 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013457 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.010723 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.012911 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.014571 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.018139 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.014535 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.017844 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010748 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013251 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010797 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013226 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007616 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009506 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.006514 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.008457 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005023 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005652 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006510 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007449 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010039 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.007345 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009154 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010673 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013833 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010022 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012653 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008424 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.010463 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007860 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009748 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.005541 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.006993 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006309 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006154 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005159 | | 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.004998 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005386 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.006778 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010668 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013457 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.010723 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.012911 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.014571 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.018139 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.014535 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.017844 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010748 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013251 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010797 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013226 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007616 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009506 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.006514 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.008457 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005023 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005652 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006510 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007449 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010039 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.007345 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009154 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010673 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013833 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010022 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012653 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008424 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.010463 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007860 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009748 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.005541 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.006993 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006309 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006154 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.004992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4769 % Double Excitation Contribution (+/-): 0.4634 % / 1.0597 % ||T1||/||T2|| : 8.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790257 | | 1 1 | 4 4 | 172 | | -0.413541 | | 1 1 | 6 4 | 174 | | -0.201340 | | 1 1 | 7 4 | 175 | | -0.246432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.005463 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.006908 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.004945 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | 0.005763 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (-) 19224 | 0.005617 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.008285 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.010056 | | 1 1 1 1 | 4 14 4 3 | 172 126 | (-) 14832 | -0.005187 | | 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005564 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008530 | | 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005481 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006539 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.005955 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.005874 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.016155 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.005344 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.022180 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.018671 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.013073 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.008274 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.005828 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011865 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.007797 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.011093 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.009286 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006857 | | 1 1 1 1 | 30 4 4 4 | 198 172 | (-) 19675 | 0.006042 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005185 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005990 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.006164 | | 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005481 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006131 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007005 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011611 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013382 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.012309 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.014594 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.014590 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.017393 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.017007 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.020375 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.009470 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.011877 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.005067 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.005201 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.011578 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.014058 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008167 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010115 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.006676 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.008761 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.006059 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.006585 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | -0.004947 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.006755 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.006021 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007062 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005350 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007425 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.007841 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.009328 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008126 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010424 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.005291 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.006524 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.005898 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.007291 | | 2 1 2 1 | 13 4 1 4 | 237 172 | (-) 28138 | 0.005292 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005006 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.005258 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.006582 | | 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005481 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006131 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007005 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011611 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013382 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.012309 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.014594 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.014590 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.017393 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.017007 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.020375 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.009470 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.011877 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.005067 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.005201 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.011578 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.014058 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008167 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010115 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.006676 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.008761 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.006059 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.006585 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | -0.004947 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.006755 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.006021 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007062 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005350 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007425 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.007841 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.009328 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008126 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010424 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.005291 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.006524 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.005898 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.007291 | | 3 1 3 1 | 13 4 1 4 | 268 172 | (-) 35950 | 0.005292 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005006 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.005258 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.006582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7096 % Double Excitation Contribution (+/-): 0.4473 % / 0.8430 % ||T1||/||T2|| : 8.7463 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 | | -0.485355 | | 2 2 | 2 1 | 226 | | 0.386138 | | 3 3 | 1 1 | 256 | | -0.481317 | | 3 3 | 2 1 | 257 | | 0.382975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.004656 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.005572 | | 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | -0.004727 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005670 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.005165 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.004999 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.004727 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.005223 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.004874 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007419 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009080 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005363 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007121 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009064 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.010337 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006943 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007677 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007347 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.008571 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005342 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006192 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.005126 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.005827 | | 2 1 2 1 | 2 21 1 4 | 226 189 | (-) 25614 | 0.004668 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.004555 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.005333 | | 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | -0.004686 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005621 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.005148 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.004992 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.004728 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.005203 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.004866 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007355 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009006 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005317 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007067 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008989 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.010250 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006888 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007612 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007287 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008499 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005298 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006139 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.005083 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.005778 | | 3 1 3 1 | 2 21 1 4 | 257 189 | (-) 33085 | 0.004629 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.005288 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006323 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.008926 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012387 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.014208 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.009726 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.010580 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007301 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006104 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.005601 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.004745 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007924 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.010242 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.007685 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008184 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005707 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.004857 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.007810 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010522 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.005124 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008827 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.007229 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010837 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009780 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.010283 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.011220 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006705 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.007404 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.006877 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008096 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | 0.004718 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.005613 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.004713 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010485 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.005023 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.012021 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007957 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010592 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006283 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007970 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.007959 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | 0.006312 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.005932 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005458 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006217 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008773 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.007145 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007928 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.005287 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.004934 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010766 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009674 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010545 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006182 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.004929 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.007387 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.010202 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.011119 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007912 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.007882 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006652 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007337 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | 0.006268 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | -0.005871 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006820 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008027 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005414 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006163 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | 0.004678 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005565 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.004674 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006270 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.008850 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012282 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.014089 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009644 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010491 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007240 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006052 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.005554 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.004703 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007856 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.010155 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | 0.007620 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008116 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005659 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.004817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8779 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.004544 ******************************************************************************* -------------------------- 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 0.3270285521 8.8988995789 2 0.3454350479 9.3997658081 3 0.4092780548 11.1370223990 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.828411372739453 @@ 2 2 -106.810004876938550 @@ 2 3 -106.746161869998801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5238 % Double Excitation Contribution : 4.4762 % ||T1||/||T2|| : 4.6196 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 | | 0.739351 | | 1 2 | 3 1 | 127 | | 0.525104 | | 1 2 | 6 1 | 130 | | -0.209332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.046198 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.044199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | | 0.766084 | | 2 1 | 2 4 | 95 | | -0.523137 | | 2 1 | 3 4 | 96 | | -0.207507 | | 2 1 | 4 4 | 97 | | 0.201809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.042751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7187 % Double Excitation Contribution : 4.2813 % ||T1||/||T2|| : 4.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.808009 | | 1 2 | 4 1 | 128 | | -0.404859 | | 1 2 | 7 1 | 131 | | -0.201947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.045150 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.050451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041383 ******************************************************************************* -------------------------- 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 0.3229511829 8.7879487183 2 0.3432100431 9.3392203483 3 0.4067358925 11.0678466438 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.832488741965420 @@ 2 2 -106.812229881711559 @@ 2 3 -106.748704032305284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5698 % Double Excitation Contribution (+/-): 0.3560 % / 1.0742 % ||T1||/||T2|| : 8.3018 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 | | 0.734398 | | 1 2 | 3 1 | 127 | | 0.533067 | | 1 2 | 6 1 | 130 | | -0.214742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004889 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007418 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.008837 | | 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005041 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006372 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.007839 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.015571 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.015576 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.021516 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.021443 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.016198 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.005767 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.016218 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011121 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009420 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008243 | | 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | 0.005178 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.005473 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.006823 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.010840 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.013480 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.010680 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012825 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.014714 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.018066 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014179 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.017161 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010690 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013032 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.010344 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.012675 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007149 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008729 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006163 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007415 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.005053 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006267 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.005360 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005388 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006444 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.005435 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.010977 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.010837 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015598 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.014961 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012247 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011706 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008025 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006907 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005750 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.004912 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.007476 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.009921 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.007189 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.008965 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010663 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013619 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.009606 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.011981 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.008316 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.010218 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007441 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009243 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | -0.005138 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.006355 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005483 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.006274 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.005421 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.005592 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006167 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.005151 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.010232 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.006709 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.013005 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.008996 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006462 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.004847 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006725 | | 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | -0.004888 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005659 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.012784 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.015372 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.012630 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.009224 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008867 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.010802 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008747 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.006878 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | 0.005586 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005453 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.010410 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007079 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005113 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007947 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.008038 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.005992 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006681 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006725 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.004888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4947 % Double Excitation Contribution (+/-): 0.4313 % / 1.0740 % ||T1||/||T2|| : 8.0890 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 | | 0.762435 | | 2 1 | 2 4 | 95 | | -0.541022 | | 2 1 | 3 4 | 96 | | -0.220521 | | 2 1 | 4 4 | 97 | | 0.219920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005375 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005556 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008143 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006731 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009742 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005392 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008062 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005361 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005648 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006168 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005196 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005362 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016903 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.004994 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021283 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006044 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006978 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011577 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013477 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.011895 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013822 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014944 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017706 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015999 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019074 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010156 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012421 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011183 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013504 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007886 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009717 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006547 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008514 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005457 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005977 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006566 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011434 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014489 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011570 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009109 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.005044 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007458 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008816 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.005096 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008933 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008159 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013047 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010274 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012817 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007568 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009662 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007942 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009492 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005677 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006793 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005986 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008230 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009723 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007827 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009296 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011050 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013096 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010510 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012753 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007976 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009548 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007762 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009393 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005467 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006734 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005983 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006087 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005006 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005184 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005243 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005501 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005259 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005259 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.017336 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012776 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007659 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.004950 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005921 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011049 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006228 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007481 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013077 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.010458 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.013740 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.013639 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.017687 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015919 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019208 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.010011 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.012453 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011292 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013571 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008004 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009770 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005712 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.006826 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.005464 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005721 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006644 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008541 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005510 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005975 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.004955 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006577 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.005563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.004908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5668 % Double Excitation Contribution (+/-): 0.3672 % / 1.0660 % ||T1||/||T2|| : 8.2929 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 | | 0.199398 | | 1 2 | 2 1 | 126 | | 0.792633 | | 1 2 | 4 1 | 128 | | -0.425512 | | 1 2 | 7 1 | 131 | | -0.220417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.024214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023943 ******************************************************************************* -------------------------- 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 0.3270285521 8.8988995789 2 0.3454350479 9.3997658081 3 0.4092780548 11.1370223990 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.828411372739438 @@ 3 2 -106.810004876938550 @@ 3 3 -106.746161869998787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5238 % Double Excitation Contribution : 4.4762 % ||T1||/||T2|| : 4.6196 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 | | 0.739351 | | 1 3 | 3 1 | 143 | | 0.525104 | | 1 3 | 6 1 | 146 | | -0.209332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.046198 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.044199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | | 0.766084 | | 3 1 | 2 4 | 95 | | -0.523137 | | 3 1 | 3 4 | 96 | | -0.207507 | | 3 1 | 4 4 | 97 | | 0.201809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.042751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7187 % Double Excitation Contribution : 4.2813 % ||T1||/||T2|| : 4.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.808009 | | 1 3 | 4 1 | 144 | | -0.404859 | | 1 3 | 7 1 | 147 | | -0.201947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.045150 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.050451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041383 ******************************************************************************* -------------------------- 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 0.3229511829 8.7879487183 2 0.3432100431 9.3392203483 3 0.4067358925 11.0678466438 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.832488741965406 @@ 3 2 -106.812229881711559 @@ 3 3 -106.748704032305270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5698 % Double Excitation Contribution (+/-): 0.3560 % / 1.0742 % ||T1||/||T2|| : 8.3018 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 | | 0.734398 | | 1 3 | 3 1 | 143 | | 0.533067 | | 1 3 | 6 1 | 146 | | -0.214742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004889 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006725 | | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.004888 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.012784 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.015372 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.012630 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.009224 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005113 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007947 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.006823 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.013480 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012825 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.018066 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.017161 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013032 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.012675 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008729 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007415 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006267 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.007839 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.015571 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.015576 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.021516 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.021443 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.016198 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.005767 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.005360 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008867 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.010802 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008747 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.006878 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | 0.005586 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.004912 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.009921 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.008965 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013619 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.011981 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.010218 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009243 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.006355 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005483 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.005435 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.010977 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.010837 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015598 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.014961 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012247 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011706 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008025 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006907 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005750 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005453 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.016218 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011121 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009420 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008243 | | 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | 0.005178 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.013005 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.008996 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007418 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.008837 | | 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005041 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006372 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005659 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005388 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006444 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006167 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.005151 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.006274 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.005421 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.005592 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.010232 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.006709 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006462 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.010410 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007079 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.008038 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.005992 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.004847 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006681 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006725 | | 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | 0.004888 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.010840 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.007476 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.014714 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010663 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014179 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.009606 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007149 | | 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | 0.005138 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010690 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.008316 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006163 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.005053 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.005473 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.010680 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.007189 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.010344 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4947 % Double Excitation Contribution (+/-): 0.4313 % / 1.0740 % ||T1||/||T2|| : 8.0890 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 | | 0.762435 | | 3 1 | 2 4 | 95 | | -0.541022 | | 3 1 | 3 4 | 96 | | -0.220521 | | 3 1 | 4 4 | 97 | | 0.219920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | -0.005375 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005556 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008143 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006731 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009742 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005392 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008062 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005361 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | -0.005648 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006168 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005196 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005362 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016903 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.004994 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021283 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006228 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007481 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013077 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010458 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013740 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.013639 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.017687 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015919 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019208 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010011 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012453 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011292 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013571 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008004 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009770 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006644 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008541 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005510 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005975 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.004955 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006577 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011434 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.014489 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011570 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.009109 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.005044 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007458 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009723 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009296 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013096 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012753 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009548 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009393 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006734 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005983 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008816 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.005096 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008933 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008159 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013047 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010274 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012817 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007568 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009662 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007942 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009492 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005677 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006793 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005986 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006087 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005006 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005184 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005501 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005243 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005259 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.017336 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012776 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007659 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.004950 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005921 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011049 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005259 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006978 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013477 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.013822 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.017706 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019074 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.012421 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013504 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009717 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008514 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005977 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006566 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005712 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.006826 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.005464 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.005563 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005721 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006044 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011577 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.011895 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.014944 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015999 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010156 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011183 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007886 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006547 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005457 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008230 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007827 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.011050 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010510 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007976 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007762 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.004908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5668 % Double Excitation Contribution (+/-): 0.3672 % / 1.0660 % ||T1||/||T2|| : 8.2929 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 | | 0.199398 | | 1 3 | 2 1 | 142 | | 0.792633 | | 1 3 | 4 1 | 144 | | -0.425512 | | 1 3 | 7 1 | 147 | | -0.220417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.024214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023943 ******************************************************************************* -------------------------- 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 0.3979223549 10.8280180844 2 0.3993379561 10.8665385522 3 0.4525740292 12.3151657920 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.757517569959290 @@ 4 2 -106.756101968770992 @@ 4 3 -106.702865895641096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6048 % Double Excitation Contribution : 4.3952 % ||T1||/||T2|| : 4.6639 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 | | 0.544190 | | 2 3 | 2 1 | 97 | | -0.370163 | | 3 2 | 1 1 | 65 | | 0.544190 | | 3 2 | 2 1 | 66 | | -0.370164 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010002 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009927 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009927 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010002 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010905 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012894 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009502 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013245 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024484 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.024432 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031967 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.033034 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022717 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.009537 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023944 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016388 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013610 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012549 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011456 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020517 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020256 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025893 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026672 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017609 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018623 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012823 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010663 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009571 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008990 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.010356 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017906 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.016438 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022898 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021579 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016570 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016090 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010947 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009152 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008634 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019746 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.023354 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019398 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.013085 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011997 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011456 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020517 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.020256 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025893 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026672 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.017609 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018623 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012476 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014913 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012054 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008990 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016090 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010947 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009152 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009164 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019746 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.023354 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019398 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008660 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009526 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015686 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013695 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019321 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017349 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013495 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012654 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008630 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009164 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010905 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012894 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009502 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012823 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010663 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009571 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013245 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024484 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.024432 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031967 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.033034 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.022717 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.009537 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023944 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009526 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015686 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013695 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019321 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.017349 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013495 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.013085 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011997 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.012476 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014913 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012054 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009480 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016388 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013610 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012549 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008660 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012654 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008630 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.010356 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017906 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016438 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022898 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021579 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016570 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008634 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.008386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8013 % Double Excitation Contribution : 4.1987 % ||T1||/||T2|| : 4.7767 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 | | -0.546974 | | 2 3 | 2 1 | 97 | | 0.368100 | | 3 2 | 1 1 | 65 | | 0.546974 | | 3 2 | 2 1 | 66 | | -0.368100 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010071 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010071 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010071 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010071 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010928 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012942 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009546 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011353 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023252 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.023973 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031563 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.032981 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.022630 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.009581 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023950 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016396 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013619 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012575 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011353 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020399 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020214 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025884 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026763 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.017684 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018727 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012907 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010750 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009641 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008947 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015123 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015157 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021708 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021015 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016127 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015787 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010744 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.008989 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019863 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.023481 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019501 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.013151 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.012058 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011353 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020399 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.020214 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025884 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.026763 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.017684 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018727 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012440 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014844 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011989 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.008947 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015787 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010744 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.008989 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.008637 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.019863 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.023481 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019501 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008583 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009187 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015123 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013380 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018870 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017188 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013379 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012597 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008638 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008637 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.010928 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012942 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009546 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012907 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010750 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009641 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.011353 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.023252 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.023973 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031563 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032981 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.022630 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.009581 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023950 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009187 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015123 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.013380 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018870 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.017188 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013379 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.013151 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.012058 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.012440 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014844 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011989 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.016396 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013619 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012575 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008583 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012597 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.008638 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015123 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.015157 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021708 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021015 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.008196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6387 % Double Excitation Contribution : 4.3613 % ||T1||/||T2|| : 4.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.961855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.042208 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.053471 | | 4 1 1 1 | 4 55 4 2 | 52 111 | 52328 | -0.043461 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.045054 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.048780 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.045054 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.048780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041767 ******************************************************************************* -------------------------- 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 0.3940625220 10.7229866891 2 0.3988371605 10.8529112115 3 0.4527239396 12.3192450628 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.761377402833830 @@ 4 2 -106.756602764344507 @@ 4 3 -106.702715985194587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.3233 % / 1.0313 % ||T1||/||T2|| : 8.5336 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 | | 0.533559 | | 2 3 | 2 1 | 97 | | -0.387238 | | 3 2 | 1 1 | 65 | | 0.533560 | | 3 2 | 2 1 | 66 | | -0.387237 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004839 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004905 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004905 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004839 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005335 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004678 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006317 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004657 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005477 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011244 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011631 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015356 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016083 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011069 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.004678 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011715 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008030 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006680 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006153 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005194 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009152 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007193 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009515 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009497 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012316 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010776 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012935 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.006874 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008542 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007496 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009087 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005208 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006269 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005223 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004684 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004729 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007762 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007906 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011270 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011092 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008490 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008368 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005729 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.004822 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008404 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009706 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009858 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011467 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007992 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009513 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.005588 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006428 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004988 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005881 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009152 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.009515 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012316 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012935 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008542 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009087 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005655 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006594 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006693 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007859 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005239 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006342 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.004729 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008368 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005729 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.004822 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.004815 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008404 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009706 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009858 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011467 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007992 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009513 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006281 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006307 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005775 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009272 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007025 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008805 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005293 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006835 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005347 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006529 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.004815 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005335 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004678 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006317 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004657 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006269 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005223 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004684 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005477 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011244 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011631 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015356 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016083 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011069 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.004678 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011715 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005194 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006281 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006307 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009272 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008805 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006835 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005588 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006428 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.004988 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.005881 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005655 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006594 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006693 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007859 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005239 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006342 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008030 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006680 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006153 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006529 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007762 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007906 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011270 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011092 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008490 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007193 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009497 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005775 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010776 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007025 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006874 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005293 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.005208 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007496 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.004656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5740 % Double Excitation Contribution (+/-): 0.3373 % / 1.0887 % ||T1||/||T2|| : 8.3142 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 | | -0.552784 | | 2 3 | 2 1 | 97 | | 0.374843 | | 3 2 | 1 1 | 65 | | 0.552783 | | 3 2 | 2 1 | 66 | | -0.374842 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005037 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005037 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005037 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005037 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005539 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004849 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006545 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.004822 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006662 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012346 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012358 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016190 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016771 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011543 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.004859 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012180 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008344 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006938 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006391 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005643 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009596 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007694 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009935 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010121 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012807 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011426 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013410 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007263 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008816 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007900 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009383 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005494 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006464 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005374 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004835 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005114 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008866 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008239 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011452 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010925 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008384 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008177 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005587 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008690 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010039 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010194 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011866 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008275 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009852 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005775 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006646 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.005166 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006092 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009596 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009935 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012807 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013410 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.008816 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009383 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005415 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006334 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006423 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007564 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005040 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006107 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008177 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005587 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008690 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010039 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010194 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011866 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008275 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009852 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006305 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006196 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005941 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009153 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007107 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008513 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005414 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006621 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005389 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006278 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005539 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004849 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006545 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.004822 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006464 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005374 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004835 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006662 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012346 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.012358 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016190 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016771 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011543 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.004859 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012180 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005643 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006305 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.006196 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009153 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008513 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006621 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005775 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006646 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.005166 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.006092 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005415 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006334 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006423 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007564 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005040 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006107 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008344 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006938 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006391 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006278 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005114 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008866 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008239 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011452 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010925 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008384 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007694 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010122 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005941 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011426 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007107 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007263 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005414 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005494 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007900 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.004777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3999 % Double Excitation Contribution (+/-): 0.4836 % / 1.1165 % ||T1||/||T2|| : 7.8419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.975195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.027035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025299 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 : -107.1554399248409482 Iter. 1: Coupled cluster CC3 energy : -107.1655475021122754 Iter. 2: Coupled cluster CC3 energy : -107.1650809976430594 Iter. 3: Coupled cluster CC3 energy : -107.1651772284848647 Iter. 4: Coupled cluster CC3 energy : -107.1652311314283565 Iter. 5: Coupled cluster CC3 energy : -107.1652351666144511 Iter. 6: Coupled cluster CC3 energy : -107.1652302962402388 Iter. 7: Coupled cluster CC3 energy : -107.1652312228109878 Iter. 8: Coupled cluster CC3 energy : -107.1652318004546203 Iter. 9: Coupled cluster CC3 energy : -107.1652315245611931 Iter. 10: Coupled cluster CC3 energy : -107.1652315990534561 Iter. 11: Coupled cluster CC3 energy : -107.1652316067582262 CC3 energy converged to within 0.10D-07 is -107.165231606758 Final 2-norm of the CC vector function: 1.04765624D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7825605373 Total RSTAR energy: -107.1554399248 Total CC3 energy: -107.1652316068 +--------------------------------------------+ ! 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= 0.391188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2692988865 7.3279954683 2 0.3531106882 9.6086306062 3 0.3884122444 10.5692348131 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.895932720243167 @@ 1 2 -106.812120918521970 @@ 1 3 -106.776819362398314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8616 % Double Excitation Contribution : 8.1384 % ||T1||/||T2|| : 3.3597 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 | | 0.720549 | | 1 1 | 3 4 | 171 | | 0.523419 | | 1 1 | 6 4 | 174 | | -0.217858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.057334 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.057293 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.057293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.191689 Printed all double excitations greater than 0.057056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1342 % Double Excitation Contribution : 7.8658 % ||T1||/||T2|| : 3.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796225 | | 1 1 | 4 4 | 172 | | -0.399461 | | 1 1 | 7 4 | 175 | | -0.196758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065900 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.065001 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056971 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057705 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056971 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.191973 Printed all double excitations greater than 0.056092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0421 % Double Excitation Contribution : 7.9579 % ||T1||/||T2|| : 3.4009 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 | | 0.616695 | | 1 1 | 3 4 | 171 | | -0.645034 | | 1 1 | 6 4 | 174 | | 0.275192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016779 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017579 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018628 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019538 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014018 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014428 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.017202 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.017251 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021969 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.044835 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.014198 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.050336 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.036288 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024542 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014448 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018364 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.016119 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.016780 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051219 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.050778 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035912 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026314 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013970 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011695 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.018940 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.016251 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.020443 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.014514 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.011528 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.011849 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.023189 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041500 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.040223 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.047546 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045777 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.027536 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026628 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018190 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015114 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.021864 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.040874 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.038656 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049170 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.044879 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030805 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.027742 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.018992 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016158 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.017614 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.015312 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.021657 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.017631 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014592 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.011805 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.023189 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041500 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.040223 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.047546 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045777 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.027536 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026628 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018190 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015114 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.021864 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.040874 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.038656 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049170 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.044879 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030805 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.027742 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.018992 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016158 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.017614 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.015312 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.021657 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.017631 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014592 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.011805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.011284 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= 0.388412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269304 7.328138 2 0.353116 9.608765 3 0.388419 10.569405 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.776813106668683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8692 % Double Excitation Contribution : 8.1308 % ||T1||/||T2|| : 3.3614 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 | | 0.720575 | | 1 1 | 3 4 | 171 | | 0.523445 | | 1 1 | 6 4 | 174 | | -0.217859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.057289 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.057256 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.057256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1412 % Double Excitation Contribution : 7.8588 % ||T1||/||T2|| : 3.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796258 | | 1 1 | 4 4 | 172 | | -0.399468 | | 1 1 | 7 4 | 175 | | -0.196772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065850 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.064972 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056937 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057680 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056937 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0497 % Double Excitation Contribution : 7.9503 % ||T1||/||T2|| : 3.4027 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 | | 0.616731 | | 1 1 | 3 4 | 171 | | -0.645054 | | 1 1 | 6 4 | 174 | | 0.275199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.016773 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017573 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.018623 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019534 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.014017 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014427 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.017179 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.017233 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.021951 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.044796 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.014189 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.050313 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.036279 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024536 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014447 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018363 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.016102 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.016761 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051179 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.050755 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035903 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026307 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013970 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011693 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.018941 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.016239 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.020433 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.014510 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.011525 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.011846 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.023166 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041463 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.040191 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.047515 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045756 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.027526 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.026623 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018188 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.015113 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.021843 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.040840 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.038627 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049141 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.044859 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030795 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.027738 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.018990 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016158 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.017602 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.015303 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.021646 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.017624 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014587 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | -0.011802 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.023166 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041463 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.040190 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.047515 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045756 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.027526 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.026623 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018188 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.015113 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.021843 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.040841 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.038627 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049141 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.044859 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030795 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.027738 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.018990 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016158 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.017602 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.015303 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.021646 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.017624 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014587 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | -0.011802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191885 Printed all double excitations greater than 0.011278 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= 0.353116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269335 7.328979 2 0.353137 9.609343 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.812094727388697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9652 % Double Excitation Contribution : 8.0348 % ||T1||/||T2|| : 3.3832 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 | | 0.720964 | | 1 1 | 3 4 | 171 | | 0.523652 | | 1 1 | 6 4 | 174 | | -0.217904 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.056762 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.056762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2282 % Double Excitation Contribution : 7.7718 % ||T1||/||T2|| : 3.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796638 | | 1 1 | 4 4 | 172 | | -0.399579 | | 1 1 | 7 4 | 175 | | -0.196836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065235 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.064639 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.056452 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.057388 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.056452 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.057388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269416 7.331178 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.895815751299693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1729 % Double Excitation Contribution : 7.8271 % ||T1||/||T2|| : 3.4316 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 | | 0.721684 | | 1 1 | 3 4 | 171 | | 0.524193 | | 1 1 | 6 4 | 174 | | -0.218167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.012316 | | 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.011206 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.019653 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.014267 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | -0.021918 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.015955 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.011851 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.015963 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011393 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.019275 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.020733 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.032928 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.055338 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.055700 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | 0.039090 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.029685 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.014995 | | 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.011773 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.013706 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.020899 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015032 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.013284 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.011274 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.013914 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.039712 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.039384 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.027272 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.021978 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.014895 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.011316 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.015046 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.011297 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024269 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.045626 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041972 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | -0.055679 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.048715 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.035806 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | -0.030930 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.021182 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | -0.018206 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.011823 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.017038 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.032630 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.028981 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.040868 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.033676 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.027545 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.022399 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.015335 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.013426 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | -0.013926 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.018274 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.012567 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013639 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024269 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.045626 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041972 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | -0.055679 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.048715 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.035806 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | -0.030930 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.021182 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | -0.018206 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.011823 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.017038 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.032630 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.028981 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.040868 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.033676 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.027545 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.022399 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.015335 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.013426 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | -0.013926 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.018274 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.012567 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192013 Printed all double excitations greater than 0.011191 -------------------------- 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= 0.386936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2668995129 7.2627051903 2 0.3493024034 9.5050019031 3 0.3871458994 10.5347758142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.898332093883752 @@ 1 2 -106.815929203404821 @@ 1 3 -106.778085707348097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9593 % Double Excitation Contribution (+/-): 1.0060 % / 2.0346 % ||T1||/||T2|| : 5.6469 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 | | 0.731186 | | 1 1 | 3 4 | 171 | | 0.538011 | | 1 1 | 6 4 | 174 | | -0.219320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007002 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009842 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007130 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011043 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008089 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008022 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007322 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010237 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024932 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007535 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028168 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020014 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014958 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007740 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010548 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007784 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016961 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019919 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014086 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011121 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007612 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008522 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007697 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011418 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013104 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021087 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024468 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019579 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022010 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025180 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029367 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021434 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.025131 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015750 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018587 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013220 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015811 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008766 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010790 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007110 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009242 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007711 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009395 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014570 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017855 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013300 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015387 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018151 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021915 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014625 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017588 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012200 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014495 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009591 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011602 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007917 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007358 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007351 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009555 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007044 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011418 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013104 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021087 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024468 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019579 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022010 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025180 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029367 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021434 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.025131 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015750 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018587 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013220 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015811 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008766 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010790 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007110 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009242 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007711 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009395 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014570 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017855 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013300 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015387 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018151 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021915 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014625 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017588 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012200 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014495 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009591 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011602 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007917 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007358 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007351 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009555 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.006975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0782 % Double Excitation Contribution (+/-): 0.9930 % / 1.9288 % ||T1||/||T2|| : 5.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789983 | | 1 1 | 4 4 | 172 | | -0.414950 | | 1 1 | 7 4 | 175 | | -0.239227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007226 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008351 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010437 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011747 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008996 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012005 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007937 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011565 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007109 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027001 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007550 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031180 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023096 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015499 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009226 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012005 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007814 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.013060 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015435 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011406 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008124 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007687 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007195 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006931 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012508 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013368 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022358 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024233 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021887 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024421 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024930 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028138 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024865 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028617 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013693 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016471 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014120 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016778 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009399 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011504 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009555 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011172 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012302 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009512 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012151 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012962 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014621 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011700 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014358 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007555 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008934 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007178 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008677 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008331 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006931 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012508 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013368 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022358 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024233 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021887 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024421 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024930 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028138 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024865 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028617 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013693 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016471 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014120 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016778 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009399 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011504 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009555 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011172 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012302 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009512 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012151 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012962 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014621 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011700 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014358 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007555 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008934 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007178 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008677 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.006837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1526 % Double Excitation Contribution (+/-): 1.0096 % / 1.8378 % ||T1||/||T2|| : 5.8412 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 | | -0.534794 | | 1 1 | 3 4 | 171 | | 0.527842 | | 1 1 | 6 4 | 174 | | -0.244278 | | 2 2 | 1 1 | 225 | | -0.282296 | | 2 2 | 2 1 | 226 | | 0.225977 | | 3 3 | 1 1 | 256 | | -0.282335 | | 3 3 | 2 1 | 257 | | 0.226018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007340 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007089 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008111 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007944 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007412 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014144 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022554 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022035 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015600 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.010774 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007904 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008686 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017852 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020468 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014760 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010606 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007802 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009442 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008992 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.012166 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.019278 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.015186 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.016893 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016468 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020087 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.019459 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017659 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.019591 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010827 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011749 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010023 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011505 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007855 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.012280 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012702 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019459 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013606 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016618 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016243 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021297 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015732 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018510 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010102 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012839 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009347 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011367 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007798 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | -0.007966 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (+) 25825 | -0.006799 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008085 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009245 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.006827 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007600 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010673 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010080 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006911 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007623 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008661 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.012166 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.019278 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.015186 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.016893 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016468 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020087 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.019458 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017659 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.019591 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010827 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011749 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010023 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011505 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007855 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.012280 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012702 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019460 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013606 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016618 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016243 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021297 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015732 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018510 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010102 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012839 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009347 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011367 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007798 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | -0.007967 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (+) 33327 | -0.006799 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008085 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009245 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.006827 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007600 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010675 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010081 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006911 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007624 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008662 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.007488 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009879 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.010485 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.007002 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006956 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.007516 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008364 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010682 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008400 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009901 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008460 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.008267 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.008817 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010683 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.011616 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007236 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009274 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008401 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007237 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009902 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008462 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009275 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.008268 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.008818 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.007489 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009881 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.010487 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007003 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006957 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.007517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.006750 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= 0.387146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266902 7.262770 2 0.349305 9.505064 3 0.387148 10.534835 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.778083529440551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9593 % Double Excitation Contribution (+/-): 1.0060 % / 2.0346 % ||T1||/||T2|| : 5.6469 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 | | 0.731185 | | 1 1 | 3 4 | 171 | | 0.538011 | | 1 1 | 6 4 | 174 | | -0.219320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007002 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009842 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007130 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011043 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008089 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008022 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007322 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010237 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024932 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007535 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028168 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020014 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014958 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007740 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010548 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007784 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016961 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019919 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014086 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011121 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007612 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008522 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007697 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011418 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013104 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021087 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024468 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019579 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022010 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025180 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029367 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021434 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.025131 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015750 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018587 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013219 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015811 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008766 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010790 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007110 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009242 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007711 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009395 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014570 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017855 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013300 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015387 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018151 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021915 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014625 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017588 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012200 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014495 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009591 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011602 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007917 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007358 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007351 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009555 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007044 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011418 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013104 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021087 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024468 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019579 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022010 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025180 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029367 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021434 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.025131 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015750 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018587 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013219 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015811 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008766 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010790 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007110 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009242 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007711 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009395 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014570 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017855 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013300 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015387 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018151 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021915 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014625 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017588 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012200 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014495 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009591 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011602 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007917 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007358 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007351 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009555 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.006975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0782 % Double Excitation Contribution (+/-): 0.9930 % / 1.9288 % ||T1||/||T2|| : 5.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789983 | | 1 1 | 4 4 | 172 | | -0.414950 | | 1 1 | 7 4 | 175 | | -0.239227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007226 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008351 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010437 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011747 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008996 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.012005 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007937 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011565 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007109 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.027001 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007550 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031180 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023096 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015499 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009226 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012005 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007814 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.013060 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015435 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011406 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008124 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007687 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007195 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006931 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012508 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013368 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022358 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024233 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021887 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024421 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024930 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.028138 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024865 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028617 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013693 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016471 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014120 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016778 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009399 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011504 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009555 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011172 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012302 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009512 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012151 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012962 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014621 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011700 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014358 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007555 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008934 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007178 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008677 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008331 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006932 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012508 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013368 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022358 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024233 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021887 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024421 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024930 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.028138 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024865 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028617 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013693 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016471 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014120 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016778 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009399 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011504 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009555 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011172 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012302 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009512 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012151 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012962 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014621 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011700 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014358 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007555 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008934 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007178 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008677 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.006837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1526 % Double Excitation Contribution (+/-): 1.0096 % / 1.8378 % ||T1||/||T2|| : 5.8412 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 | | -0.534795 | | 1 1 | 3 4 | 171 | | 0.527841 | | 1 1 | 6 4 | 174 | | -0.244277 | | 2 2 | 1 1 | 225 | | -0.282296 | | 2 2 | 2 1 | 226 | | 0.225977 | | 3 3 | 1 1 | 256 | | -0.282335 | | 3 3 | 2 1 | 257 | | 0.226018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007340 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007089 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008111 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007944 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007412 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014144 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022554 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022035 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015600 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.010774 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007904 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008686 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017852 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020467 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014760 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010606 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007802 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009442 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008992 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.012166 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.019278 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.015186 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.016893 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016468 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.020087 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.019459 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017659 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.019591 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010827 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011749 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010023 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011505 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007855 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.012280 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012702 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019459 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013606 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.016618 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016243 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021297 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015732 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018510 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010102 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.012839 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009347 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011367 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007798 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | -0.007966 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (+) 25825 | -0.006799 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008085 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009245 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.006827 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.007600 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010673 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010080 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006911 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007623 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008661 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.012166 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.019278 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.015186 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.016893 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016468 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.020087 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.019458 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017659 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.019591 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010827 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011749 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010023 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011505 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007855 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.012280 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012702 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019460 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013606 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.016618 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016243 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021297 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015732 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018510 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010102 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.012839 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009347 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011367 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007798 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | -0.007967 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (+) 33327 | -0.006799 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008085 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009245 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.006827 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.007600 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010675 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010081 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006911 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007624 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008662 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.007488 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009879 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.010485 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.007002 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006956 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.007516 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008364 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010682 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.008400 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009901 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008460 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.008267 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.008817 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010683 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.011616 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007236 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009274 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008401 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007237 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009902 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008462 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009275 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.008268 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.008818 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.007489 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009881 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.010487 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007003 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.006957 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.007517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.006750 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= 0.349305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266910 7.262980 2 0.349300 9.504944 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.815931315981231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0016 % Double Excitation Contribution (+/-): 0.9893 % / 2.0091 % ||T1||/||T2|| : 5.6878 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 | | 0.731325 | | 1 1 | 3 4 | 171 | | 0.538080 | | 1 1 | 6 4 | 174 | | -0.219281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006974 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007876 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009811 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007109 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011026 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008077 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008026 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007206 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010115 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024646 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007478 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027991 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019951 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014928 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007733 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010560 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007692 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016775 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019798 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.014043 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011099 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007620 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008430 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007649 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011220 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012911 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020773 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024158 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.019328 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.021766 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024909 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029096 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.021285 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024982 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015650 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018485 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013187 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015777 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008756 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010779 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007111 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009240 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007581 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009264 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014362 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017645 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013135 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015224 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017968 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021731 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014527 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017490 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012128 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014422 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009568 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011578 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007909 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007276 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007279 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009483 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007013 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011220 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012911 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020773 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024158 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.019328 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.021766 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024909 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029096 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.021285 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024982 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015650 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018485 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013187 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015777 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008756 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010779 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007111 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009240 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007581 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009264 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014362 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017645 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013135 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015224 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017968 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021731 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014527 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017490 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012128 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014422 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009568 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011578 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007909 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007276 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007279 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009483 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.006926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1172 % Double Excitation Contribution (+/-): 0.9772 % / 1.9056 % ||T1||/||T2|| : 5.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790095 | | 1 1 | 4 4 | 172 | | -0.414948 | | 1 1 | 7 4 | 175 | | -0.239224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.007199 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | 0.008337 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010405 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | 0.011729 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008999 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.011805 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007842 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.011385 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007056 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.026718 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | 0.007511 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.030999 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.023030 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.015469 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009218 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.012017 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007725 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012926 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.015351 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | -0.011375 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.008109 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.006806 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007655 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.007180 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.006872 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.012307 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013180 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022043 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023932 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.021630 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.024174 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.024666 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.027878 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.024705 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.028457 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013605 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016382 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.014086 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.016744 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009388 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.011492 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | -0.007248 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.009553 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011030 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012166 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009398 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012036 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | 0.012841 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | 0.014502 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011629 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014285 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007512 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.008890 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | 0.007161 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | 0.008659 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.006801 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.008300 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.006872 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.012307 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013180 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022043 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023932 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.021630 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.024174 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.024666 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.027878 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.024705 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.028457 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013605 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016382 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.014086 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.016744 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009388 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.011492 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | -0.007248 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.009553 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011030 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012166 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009398 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012036 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | 0.012841 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | 0.014502 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011629 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014285 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007512 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.008890 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | 0.007161 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | 0.008659 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.006801 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.008300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.006792 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266944 7.263908 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.898287900092242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0862 % Double Excitation Contribution (+/-): 0.9557 % / 1.9582 % ||T1||/||T2|| : 5.7723 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 | | 0.731531 | | 1 1 | 3 4 | 171 | | 0.538328 | | 1 1 | 6 4 | 174 | | -0.219380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006916 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007842 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009745 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007064 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010987 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008050 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008029 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006980 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009875 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024078 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007365 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027626 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019819 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014860 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007714 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006901 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010580 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007511 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016402 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019553 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013956 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011051 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.007633 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008249 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007559 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010827 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.012527 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020145 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023540 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018826 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.021278 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024358 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028552 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020979 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.024678 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015441 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018276 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013114 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.015705 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008731 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010754 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007106 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009233 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.007320 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009005 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013942 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.017226 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.012803 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014900 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017593 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021360 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014327 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.017291 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011978 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014273 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009517 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011529 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.007892 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006896 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007116 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007131 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009342 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.006952 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010827 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.012527 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020145 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023540 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018826 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.021278 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024358 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028552 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020979 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.024678 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015441 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018276 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013114 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.015705 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008731 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010754 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007106 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009233 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.007320 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009005 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013942 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.017226 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.012803 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014900 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017593 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021360 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014327 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.017291 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011978 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014273 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009517 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011529 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.007892 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006896 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007116 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007131 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009342 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.006952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.006828 ******************************************************************************* -------------------------- 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= 0.409278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3260733591 8.8729074543 2 0.3433628538 9.3433785393 3 0.4089243050 11.1273963768 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.839158247687394 @@ 2 2 -106.821868752918078 @@ 2 3 -106.756307301734509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5233 % Double Excitation Contribution : 7.4767 % ||T1||/||T2|| : 3.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.726195 | | 1 2 | 3 1 | 127 | | 0.518542 | | 1 2 | 6 1 | 130 | | -0.208380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.063387 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | | 0.753542 | | 2 1 | 2 4 | 95 | | -0.514094 | | 2 1 | 3 4 | 96 | | -0.200064 | | 2 1 | 4 4 | 97 | | 0.198104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056794 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.057776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9037 % Double Excitation Contribution : 7.0963 % ||T1||/||T2|| : 3.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.794512 | | 1 2 | 4 1 | 128 | | -0.401875 | | 1 2 | 7 1 | 131 | | -0.198271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.061822 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.063142 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.053360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053278 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= 0.408924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326073 8.872888 2 0.343362 9.343357 3 0.408923 11.127373 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.756308176305183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5233 % Double Excitation Contribution : 7.4767 % ||T1||/||T2|| : 3.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.726195 | | 1 2 | 3 1 | 127 | | 0.518542 | | 1 2 | 6 1 | 130 | | -0.208380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.063387 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | | 0.753542 | | 2 1 | 2 4 | 95 | | -0.514094 | | 2 1 | 3 4 | 96 | | -0.200064 | | 2 1 | 4 4 | 97 | | 0.198104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056794 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.057776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9037 % Double Excitation Contribution : 7.0963 % ||T1||/||T2|| : 3.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.794512 | | 1 2 | 4 1 | 128 | | -0.401875 | | 1 2 | 7 1 | 131 | | -0.198271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.061822 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.063142 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.053360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053278 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= 0.343362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326058 8.872489 2 0.343400 9.344393 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.821831464790407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6525 % Double Excitation Contribution : 7.3475 % ||T1||/||T2|| : 3.5511 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 | | 0.726765 | | 1 2 | 3 1 | 127 | | 0.518863 | | 1 2 | 6 1 | 130 | | -0.208477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062756 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4138 % Double Excitation Contribution : 7.5862 % ||T1||/||T2|| : 3.4903 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 | | 0.754237 | | 2 1 | 2 4 | 95 | | -0.514424 | | 2 1 | 3 4 | 96 | | -0.200242 | | 2 1 | 4 4 | 97 | | 0.198206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.055375 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058881 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.055917 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.056917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055086 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326056 8.872433 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.839175676678877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6846 % Double Excitation Contribution : 7.3154 % ||T1||/||T2|| : 3.5595 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 | | 0.726886 | | 1 2 | 3 1 | 127 | | 0.518949 | | 1 2 | 6 1 | 130 | | -0.208512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062598 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.054915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 ******************************************************************************* -------------------------- 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= 0.406736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231104193 8.7922817606 2 0.3416037178 9.2955100119 3 0.4067198751 11.0674107863 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.842121187502627 @@ 2 2 -106.823627888983012 @@ 2 3 -106.758511731691684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4740 % Double Excitation Contribution (+/-): 0.6988 % / 1.8272 % ||T1||/||T2|| : 6.2119 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 | | 0.731308 | | 1 2 | 3 1 | 127 | | 0.530963 | | 1 2 | 6 1 | 130 | | -0.214665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009047 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010088 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006585 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012606 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023866 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022816 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.030135 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027283 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020344 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006741 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018349 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012107 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009967 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008098 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010547 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012102 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019595 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022589 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018161 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020477 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023613 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.027296 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.020006 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.023177 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014833 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017353 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012358 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014812 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008088 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009725 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006564 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006532 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007327 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008664 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016661 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015723 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021643 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018875 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015320 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013218 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008732 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007327 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007006 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008567 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013364 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016302 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012107 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.014110 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016861 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020195 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013402 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015965 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011432 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013474 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008859 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010754 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007062 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007196 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008719 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006801 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006996 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006790 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006761 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008927 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006688 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019144 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012454 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019708 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013479 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007697 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007194 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009017 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007606 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009058 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022529 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022172 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015875 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010980 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.006372 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006573 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015407 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015359 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010858 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008163 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007086 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013560 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009128 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007970 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009764 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007257 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006679 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.006357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8826 % / 1.9543 % ||T1||/||T2|| : 5.8523 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 | | 0.759939 | | 2 1 | 2 4 | 95 | | -0.535633 | | 2 1 | 3 4 | 96 | | -0.213955 | | 2 1 | 4 4 | 97 | | 0.216616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012394 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013282 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022356 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024323 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.021272 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023251 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025545 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028608 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023449 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026829 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014768 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017326 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013654 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016131 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009073 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011047 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007122 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009300 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006925 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015339 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008836 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014386 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.013162 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019837 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014704 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017285 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010667 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013017 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009624 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011119 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007636 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008026 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008761 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014965 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016471 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013398 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014927 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017883 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.020052 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014859 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017309 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011221 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012920 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009320 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011029 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007565 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006968 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007450 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012498 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014378 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023829 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018711 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.023096 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.023232 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028513 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023402 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026945 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014539 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017349 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013825 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016204 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009241 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011112 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006986 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007820 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007078 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007253 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009340 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.006737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution (+/-): 0.7314 % / 1.8048 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.790426 | | 1 2 | 4 1 | 128 | | -0.425238 | | 1 2 | 7 1 | 131 | | -0.218012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.007037 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.006911 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008891 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.007441 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.006576 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007560 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008108 | | 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.009515 | | 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | 0.010665 | | 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.007324 | | 2 1 1 1 | 20 16 2 4 | 51 184 | (+) 35919 | -0.010414 | | 2 1 1 1 | 20 16 2 4 | 51 184 | (-) 35919 | 0.009192 | | 2 1 1 1 | 21 16 2 4 | 52 184 | (-) 35920 | -0.008623 | | 2 1 1 1 | 22 16 2 4 | 53 184 | (-) 35921 | 0.008703 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | 0.007718 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.025553 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | 0.025193 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.019005 | | 2 1 1 1 | 9 16 3 4 | 71 184 | (-) 35939 | 0.011034 | | 2 1 1 1 | 18 16 3 4 | 80 184 | (-) 35948 | 0.009273 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013617 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.025387 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.025103 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.030755 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.030768 | | 2 1 1 1 | 21 16 4 4 | 114 184 | (-) 35982 | -0.019183 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.009307 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.019581 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | 0.012928 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.010325 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009478 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007022 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.006379 | | 2 1 1 1 | 10 19 2 4 | 41 187 | (-) 36497 | -0.012685 | | 2 1 1 1 | 16 19 2 4 | 47 187 | (-) 36503 | -0.012731 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.009502 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006724 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.013286 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | 0.011968 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.016499 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015422 | | 2 1 1 1 | 5 19 4 4 | 98 187 | (-) 36554 | 0.010667 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.010341 | | 2 1 1 1 | 10 19 4 4 | 103 187 | (-) 36559 | -0.006878 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.006487 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.010725 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.011769 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | -0.009031 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | 0.011695 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006803 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.007150 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.021455 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.010173 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006576 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007235 | | 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | 0.022395 | | 2 1 1 1 | 2 32 3 4 | 64 200 | (+) 39068 | -0.011020 | | 2 1 1 1 | 3 33 4 4 | 96 201 | (+) 39296 | 0.008143 | | 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | -0.007719 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.006625 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.011468 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012624 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.020715 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.022572 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.020357 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.023008 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | -0.023246 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | 0.026126 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.023305 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.026559 | | 1 1 2 1 | 21 16 1 4 | 145 184 | (+) 36013 | 0.012701 | | 1 1 2 1 | 21 16 1 4 | 145 184 | (-) 36013 | -0.015152 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.006709 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.007712 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.013124 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.015634 | | 1 1 2 1 | 26 16 1 4 | 150 184 | (+) 36018 | -0.008617 | | 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | 0.010284 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.006744 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008130 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.007233 | | 1 1 2 1 | 18 17 1 4 | 142 185 | (+) 36206 | 0.009463 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.012510 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.014008 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011209 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013612 | | 1 1 2 1 | 5 19 1 4 | 129 187 | (+) 36585 | -0.007271 | | 1 1 2 1 | 5 19 1 4 | 129 187 | (-) 36585 | 0.008538 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (+) 36587 | 0.006850 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.008305 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.007730 | | 1 1 2 1 | 20 24 1 4 | 144 192 | (+) 37580 | 0.007378 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.016581 | | 1 1 2 1 | 14 36 1 4 | 138 204 | (+) 39926 | 0.008114 | | 4 1 3 1 | 14 43 1 4 | 194 211 | (+) 41354 | 0.009763 | | 2 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007913 | | 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 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= 0.406720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323110 8.792278 2 0.341604 9.295506 3 0.406720 11.067407 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.758511871460954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4740 % Double Excitation Contribution (+/-): 0.6988 % / 1.8272 % ||T1||/||T2|| : 6.2119 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 | | 0.731308 | | 1 2 | 3 1 | 127 | | 0.530963 | | 1 2 | 6 1 | 130 | | -0.214665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009047 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010088 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006585 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012606 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023866 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022816 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.030135 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027283 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020344 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006741 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018349 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012107 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009967 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008098 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010547 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012102 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019595 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022589 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.018161 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020477 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023613 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.027296 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.020006 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.023177 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014833 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017353 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012358 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014812 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008088 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009725 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006564 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006532 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007327 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008664 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016661 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015723 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021643 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018875 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015320 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013218 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008732 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007327 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.007006 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008567 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013364 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016302 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012107 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.014110 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016861 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020195 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013402 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015965 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011432 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013474 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008859 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010754 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007062 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007196 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008719 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006801 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006996 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006790 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006761 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008927 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006688 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019144 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012454 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019708 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013479 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007697 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007194 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.009017 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007606 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009058 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022529 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.022172 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015875 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010980 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.006372 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006573 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015407 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015359 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010858 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008163 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007086 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013560 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009128 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007970 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009764 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007257 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006679 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.006357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8826 % / 1.9543 % ||T1||/||T2|| : 5.8523 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 | | 0.759939 | | 2 1 | 2 4 | 95 | | -0.535633 | | 2 1 | 3 4 | 96 | | -0.213955 | | 2 1 | 4 4 | 97 | | 0.216616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012394 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013282 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022356 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024323 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.021272 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023251 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025545 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028608 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023449 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026829 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014768 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017326 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013654 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016131 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009073 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011047 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007122 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009300 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006925 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015339 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008836 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014386 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.013162 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019837 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014704 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017285 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010667 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013017 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009624 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011119 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007636 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008026 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008761 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014965 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016471 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013398 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014927 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017883 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.020052 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014859 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017309 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011221 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012920 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009320 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011029 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007565 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006968 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007450 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012498 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014378 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023829 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018711 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.023096 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.023232 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028513 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023402 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026945 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014539 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017349 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013825 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016204 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009241 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011112 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006986 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007820 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007078 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007253 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009340 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.006737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution (+/-): 0.7314 % / 1.8048 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.790426 | | 1 2 | 4 1 | 128 | | -0.425238 | | 1 2 | 7 1 | 131 | | -0.218012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.007037 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.006911 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008891 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.007441 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.006576 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007560 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.008108 | | 2 1 1 1 | 2 16 1 4 | 2 184 | (-) 35870 | 0.009515 | | 2 1 1 1 | 8 16 1 4 | 8 184 | (-) 35876 | 0.010665 | | 2 1 1 1 | 18 16 1 4 | 18 184 | (-) 35886 | 0.007324 | | 2 1 1 1 | 20 16 2 4 | 51 184 | (+) 35919 | -0.010414 | | 2 1 1 1 | 20 16 2 4 | 51 184 | (-) 35919 | 0.009192 | | 2 1 1 1 | 21 16 2 4 | 52 184 | (-) 35920 | -0.008623 | | 2 1 1 1 | 22 16 2 4 | 53 184 | (-) 35921 | 0.008703 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | 0.007718 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.025553 | | 2 1 1 1 | 1 16 3 4 | 63 184 | (-) 35931 | 0.025193 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.019005 | | 2 1 1 1 | 9 16 3 4 | 71 184 | (-) 35939 | 0.011034 | | 2 1 1 1 | 18 16 3 4 | 80 184 | (-) 35948 | 0.009273 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013617 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.025387 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.025103 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.030755 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.030768 | | 2 1 1 1 | 21 16 4 4 | 114 184 | (-) 35982 | -0.019183 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.009307 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.019581 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | 0.012928 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | 0.010325 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.009478 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007022 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.006379 | | 2 1 1 1 | 10 19 2 4 | 41 187 | (-) 36497 | -0.012685 | | 2 1 1 1 | 16 19 2 4 | 47 187 | (-) 36503 | -0.012731 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.009502 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006724 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.013286 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | 0.011968 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | -0.016499 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015422 | | 2 1 1 1 | 5 19 4 4 | 98 187 | (-) 36554 | 0.010667 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.010341 | | 2 1 1 1 | 10 19 4 4 | 103 187 | (-) 36559 | -0.006878 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.006487 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.010725 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.011769 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | -0.009031 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | 0.011695 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006803 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.007150 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.021455 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.010173 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006576 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007235 | | 2 1 1 1 | 31 32 2 4 | 62 200 | (+) 39066 | 0.022395 | | 2 1 1 1 | 2 32 3 4 | 64 200 | (+) 39068 | -0.011020 | | 2 1 1 1 | 3 33 4 4 | 96 201 | (+) 39296 | 0.008143 | | 2 1 1 1 | 12 55 3 4 | 74 223 | (-) 43586 | -0.007719 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.006625 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.011468 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012624 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.020715 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.022572 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.020357 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.023008 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | -0.023246 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | 0.026126 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.023305 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.026559 | | 1 1 2 1 | 21 16 1 4 | 145 184 | (+) 36013 | 0.012701 | | 1 1 2 1 | 21 16 1 4 | 145 184 | (-) 36013 | -0.015152 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.006709 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.007712 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.013124 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.015634 | | 1 1 2 1 | 26 16 1 4 | 150 184 | (+) 36018 | -0.008617 | | 1 1 2 1 | 26 16 1 4 | 150 184 | (-) 36018 | 0.010284 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (+) 36020 | -0.006744 | | 1 1 2 1 | 28 16 1 4 | 152 184 | (-) 36020 | 0.008130 | | 1 1 2 1 | 30 16 1 4 | 154 184 | (-) 36022 | 0.007233 | | 1 1 2 1 | 18 17 1 4 | 142 185 | (+) 36206 | 0.009463 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | 0.012510 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | -0.014008 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011209 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013612 | | 1 1 2 1 | 5 19 1 4 | 129 187 | (+) 36585 | -0.007271 | | 1 1 2 1 | 5 19 1 4 | 129 187 | (-) 36585 | 0.008538 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (+) 36587 | 0.006850 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.008305 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.007730 | | 1 1 2 1 | 20 24 1 4 | 144 192 | (+) 37580 | 0.007378 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.016581 | | 1 1 2 1 | 14 36 1 4 | 138 204 | (+) 39926 | 0.008114 | | 4 1 3 1 | 14 43 1 4 | 194 211 | (+) 41354 | 0.009763 | | 2 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007913 | | 1 3 2 3 | 54 20 1 1 | 178 275 | (-) 53882 | -0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 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= 0.341604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323056 8.790809 2 0.341610 9.295689 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 -106.823621314581146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5232 % Double Excitation Contribution (+/-): 0.6824 % / 1.7945 % ||T1||/||T2|| : 6.2749 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 | | 0.731546 | | 1 2 | 3 1 | 127 | | 0.531087 | | 1 2 | 6 1 | 130 | | -0.214701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009006 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010066 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006591 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012383 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023506 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022518 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.029815 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027096 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020223 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006720 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018305 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012093 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009966 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008115 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010281 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011846 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019173 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022182 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.017819 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020148 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023248 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026943 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019801 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022977 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014699 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017221 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012313 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014767 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008075 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009712 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007964 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006524 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006503 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007311 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008517 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016422 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015525 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021426 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018752 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015234 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013187 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008722 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007325 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006834 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008396 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013088 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.016029 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.011885 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013893 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016617 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019957 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013270 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015835 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011337 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013381 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008828 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010723 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007052 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007019 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008636 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006759 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006960 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006686 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006670 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008836 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006650 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018709 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012178 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019458 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013314 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007676 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007186 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.008728 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007389 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.008803 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.022075 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021931 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015790 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010944 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006400 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015110 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015202 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010804 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008138 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007044 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013472 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009071 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007986 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009728 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007230 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006696 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.006295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2248 % Double Excitation Contribution (+/-): 0.8610 % / 1.9143 % ||T1||/||T2|| : 5.9189 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 | | 0.760310 | | 2 1 | 2 4 | 95 | | -0.535727 | | 2 1 | 3 4 | 96 | | -0.214012 | | 2 1 | 4 4 | 97 | | 0.216581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007320 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010169 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008107 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011332 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008487 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.009748 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009560 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009424 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008362 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027843 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006982 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029683 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012054 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012964 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021821 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023813 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020840 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022838 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.025091 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028164 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023188 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026570 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014610 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017166 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013601 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016076 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009057 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011030 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007124 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009298 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018121 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019602 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013892 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010609 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007490 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006729 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015047 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008671 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014155 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012967 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019582 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.014551 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017138 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010569 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012912 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009586 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011082 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007621 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007828 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008577 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014651 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016175 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013148 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014688 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017610 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019788 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014707 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017157 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011116 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012814 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009283 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010992 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007550 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006728 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007596 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006916 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007388 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021308 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015095 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008506 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011140 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012169 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014042 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023321 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.018336 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.022689 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.022827 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.028074 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.023141 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.026689 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014386 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017189 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013770 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016149 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009225 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011093 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006953 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.007801 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007041 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007254 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009337 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.006664 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323045 8.790507 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.842186395819866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5364 % Double Excitation Contribution (+/-): 0.6780 % / 1.7856 % ||T1||/||T2|| : 6.2922 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 | | 0.731567 | | 1 2 | 3 1 | 127 | | 0.531121 | | 1 2 | 6 1 | 130 | | -0.214721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008992 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010058 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.006592 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.012323 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.023408 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.022435 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.029726 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027043 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020188 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006712 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.018292 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012089 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.009966 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008119 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010211 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011776 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019061 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022070 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.017727 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.020057 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.023149 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.026845 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019744 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.022921 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014663 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017185 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012301 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.014755 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008071 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009709 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006670 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007965 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.006514 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006494 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007305 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.008478 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.016358 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015472 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021367 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.018717 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015210 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013178 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.008719 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007324 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006790 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.008350 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.013016 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.015955 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.011828 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013836 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016551 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019891 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.013233 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.015800 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011311 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013355 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008819 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010714 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.007049 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006974 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.008614 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.006748 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006950 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006659 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | 0.006645 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.008812 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006639 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018593 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012107 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.019388 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.013269 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.007667 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007185 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.008652 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007333 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.008735 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021952 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021863 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.015765 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010932 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006355 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.015031 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015158 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010788 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008128 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007031 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | -0.013446 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009054 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007991 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009716 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007221 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006701 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006278 ******************************************************************************* -------------------------- 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= 0.409278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3260733591 8.8729074543 2 0.3433628538 9.3433785393 3 0.4089243050 11.1273963768 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.839158247687422 @@ 3 2 -106.821868752918078 @@ 3 3 -106.756307301734537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5233 % Double Excitation Contribution : 7.4767 % ||T1||/||T2|| : 3.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.726195 | | 1 3 | 3 1 | 143 | | 0.518542 | | 1 3 | 6 1 | 146 | | -0.208380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.063387 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | | 0.753542 | | 3 1 | 2 4 | 95 | | -0.514094 | | 3 1 | 3 4 | 96 | | -0.200064 | | 3 1 | 4 4 | 97 | | 0.198104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057776 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.056794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9037 % Double Excitation Contribution : 7.0963 % ||T1||/||T2|| : 3.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.794512 | | 1 3 | 4 1 | 144 | | -0.401875 | | 1 3 | 7 1 | 147 | | -0.198271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.061822 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.063142 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.053360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053278 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= 0.408924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326073 8.872888 2 0.343362 9.343357 3 0.408923 11.127373 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.756308176305211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5233 % Double Excitation Contribution : 7.4767 % ||T1||/||T2|| : 3.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.726195 | | 1 3 | 3 1 | 143 | | 0.518542 | | 1 3 | 6 1 | 146 | | -0.208380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.063387 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | | 0.753542 | | 3 1 | 2 4 | 95 | | -0.514094 | | 3 1 | 3 4 | 96 | | -0.200064 | | 3 1 | 4 4 | 97 | | 0.198104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.056395 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.059465 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.057776 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.056794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9037 % Double Excitation Contribution : 7.0963 % ||T1||/||T2|| : 3.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.794512 | | 1 3 | 4 1 | 144 | | -0.401875 | | 1 3 | 7 1 | 147 | | -0.198271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.061822 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.063142 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.053360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053278 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= 0.343362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326058 8.872489 2 0.343400 9.344393 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.821831464790407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6525 % Double Excitation Contribution : 7.3475 % ||T1||/||T2|| : 3.5511 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 | | 0.726765 | | 1 3 | 3 1 | 143 | | 0.518863 | | 1 3 | 6 1 | 146 | | -0.208477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062756 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4138 % Double Excitation Contribution : 7.5862 % ||T1||/||T2|| : 3.4903 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 | | 0.754237 | | 3 1 | 2 4 | 95 | | -0.514424 | | 3 1 | 3 4 | 96 | | -0.200242 | | 3 1 | 4 4 | 97 | | 0.198206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.055375 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058881 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.056917 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.055917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055086 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326056 8.872433 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.839175676678906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6846 % Double Excitation Contribution : 7.3154 % ||T1||/||T2|| : 3.5595 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 | | 0.726886 | | 1 3 | 3 1 | 143 | | 0.518949 | | 1 3 | 6 1 | 146 | | -0.208512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062598 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.054915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 ******************************************************************************* -------------------------- 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= 0.406736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231104193 8.7922817606 2 0.3416037178 9.2955100119 3 0.4067198751 11.0674107863 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.842121187502656 @@ 3 2 -106.823627888983012 @@ 3 3 -106.758511731691698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4740 % Double Excitation Contribution (+/-): 0.6988 % / 1.8272 % ||T1||/||T2|| : 6.2119 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 | | 0.731308 | | 1 3 | 3 1 | 143 | | 0.530963 | | 1 3 | 6 1 | 146 | | -0.214665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007194 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009017 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007606 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009058 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022529 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022172 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015875 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010980 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007970 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012102 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022589 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020477 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.027296 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.023177 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017353 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014812 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009725 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012606 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023866 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022816 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.030135 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027283 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020344 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006741 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006564 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.006372 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006573 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015407 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015359 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010858 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008163 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008567 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016302 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.014110 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020195 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015965 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013474 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010754 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007062 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008664 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016661 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015723 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021643 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018875 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015320 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013218 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008732 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007327 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007196 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007086 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018349 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012107 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009967 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008098 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019708 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013479 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009047 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010088 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006585 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006532 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007327 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006790 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008927 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006688 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008719 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006801 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006996 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019144 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012454 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007697 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013560 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009128 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009764 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007257 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006679 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007194 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019595 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013364 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023613 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016861 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006761 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.020006 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013402 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008088 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014833 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011432 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010547 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007006 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018161 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012107 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012358 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.006357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8826 % / 1.9543 % ||T1||/||T2|| : 5.8523 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 | | 0.759939 | | 3 1 | 2 4 | 95 | | -0.535633 | | 3 1 | 3 4 | 96 | | -0.213955 | | 3 1 | 4 4 | 97 | | 0.216616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012498 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014378 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023829 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018711 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023096 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023232 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028513 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023402 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026945 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014539 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017349 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013825 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016204 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009241 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011112 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007253 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009340 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008761 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016471 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014927 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.020052 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017309 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012920 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011029 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007565 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006925 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015339 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008836 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014386 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013162 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019837 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014704 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017285 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010667 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013017 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009624 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011119 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007636 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007450 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006968 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013282 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024323 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.023251 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028608 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026829 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017326 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016131 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011047 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009300 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006986 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007820 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006984 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007078 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012394 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022356 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.021272 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025545 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023449 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014768 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013654 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009073 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007122 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008026 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014965 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013398 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017883 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014859 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011221 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.006737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution (+/-): 0.7314 % / 1.8048 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.790426 | | 1 3 | 4 1 | 144 | | -0.425238 | | 1 3 | 7 1 | 147 | | -0.218012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.007719 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.006625 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.006576 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008108 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.007037 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.006911 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008891 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.007441 | | 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.009515 | | 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | 0.010665 | | 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.007324 | | 3 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010414 | | 3 1 1 1 | 26 39 4 4 | 119 207 | (-) 40495 | 0.009192 | | 3 1 1 1 | 27 39 4 4 | 120 207 | (-) 40496 | -0.008623 | | 3 1 1 1 | 28 39 4 4 | 121 207 | (-) 40497 | 0.008703 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | 0.007718 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013617 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.025387 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.025103 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.030755 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.030768 | | 3 1 1 1 | 17 40 1 4 | 17 208 | (-) 40589 | -0.019183 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.009307 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.019581 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | 0.012928 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.010325 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009478 | | 3 1 1 1 | 14 41 1 4 | 14 209 | (+) 40782 | 0.009463 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.006379 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007022 | | 3 1 1 1 | 16 42 4 4 | 109 210 | (-) 41073 | -0.012685 | | 3 1 1 1 | 22 42 4 4 | 115 210 | (-) 41079 | -0.012731 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.009502 | | 3 1 1 1 | 1 43 1 4 | 1 211 | (-) 41161 | 0.010667 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.010341 | | 3 1 1 1 | 6 43 1 4 | 6 211 | (-) 41166 | -0.006878 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007235 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.007730 | | 3 1 1 1 | 16 48 1 4 | 16 216 | (+) 42156 | 0.007378 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.025553 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | 0.025193 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.019005 | | 4 1 2 1 | 15 39 1 4 | 139 207 | (-) 40515 | 0.011034 | | 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | 0.022395 | | 4 1 2 1 | 8 55 1 4 | 132 223 | (+) 43644 | -0.011020 | | 1 1 3 1 | 8 39 1 4 | 148 207 | (-) 40524 | 0.009273 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012624 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.022572 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.023008 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | 0.026126 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.026559 | | 1 1 3 1 | 42 39 1 4 | 182 207 | (-) 40558 | -0.015152 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.007712 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.015634 | | 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | 0.010284 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008130 | | 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.007233 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.006487 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.011769 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | 0.011695 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.014008 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013612 | | 1 1 3 1 | 26 42 1 4 | 166 210 | (-) 41130 | 0.008538 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.008305 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006724 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.013286 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | 0.011968 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.016499 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015422 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006803 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.007150 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.021455 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.010173 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006576 | | 1 1 3 1 | 24 56 1 4 | 164 224 | (+) 43872 | 0.008143 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.016581 | | 3 2 1 2 | 10 4 1 1 | 10 228 | (+) 44502 | 0.008114 | | 3 2 1 2 | 4 11 3 1 | 66 235 | (+) 45930 | 0.009763 | | 3 2 1 2 | 30 24 3 1 | 92 248 | (+) 48504 | 0.007913 | | 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | 0.007719 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.020715 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.010725 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007560 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | 0.023246 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.012510 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.023305 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011209 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.006709 | | 4 1 1 2 | 8 44 4 1 | 56 168 | (+) 77154 | 0.008617 | | 3 1 2 2 | 20 36 1 1 | 84 160 | (+) 76174 | -0.012701 | | 3 1 2 2 | 22 36 1 1 | 86 160 | (+) 76176 | 0.007271 | | 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.006744 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.011468 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.020357 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | 0.009031 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.013124 | | 2 1 3 2 | 5 39 1 1 | 100 163 | (+) 76568 | -0.006850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 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= 0.406720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323110 8.792278 2 0.341604 9.295506 3 0.406720 11.067407 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.758511871460968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4740 % Double Excitation Contribution (+/-): 0.6988 % / 1.8272 % ||T1||/||T2|| : 6.2119 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 | | 0.731308 | | 1 3 | 3 1 | 143 | | 0.530963 | | 1 3 | 6 1 | 146 | | -0.214665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007194 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.009017 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007606 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009058 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022529 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.022172 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015875 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010980 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007970 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012102 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022589 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020477 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.027296 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.023177 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017353 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014812 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009725 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012606 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023866 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022816 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.030135 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027283 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020344 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006741 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006564 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.006372 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006573 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015407 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015359 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010858 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008163 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008567 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016302 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.014110 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020195 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015965 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013474 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010754 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007062 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008664 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016661 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015723 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021643 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018875 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015320 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013218 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008732 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007327 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007196 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007086 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018349 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012107 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009967 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008098 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019708 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013479 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009047 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010088 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006585 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006532 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007327 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006790 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008927 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006688 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008719 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006801 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006996 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019144 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012454 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007697 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013560 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009128 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009764 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007257 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006679 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007194 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019595 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013364 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023613 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016861 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006761 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.020006 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013402 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008088 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014833 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011432 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010547 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.007006 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.018161 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012107 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012358 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.006357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8826 % / 1.9543 % ||T1||/||T2|| : 5.8523 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 | | 0.759939 | | 3 1 | 2 4 | 95 | | -0.535633 | | 3 1 | 3 4 | 96 | | -0.213955 | | 3 1 | 4 4 | 97 | | 0.216616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007365 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010220 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008129 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011359 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008479 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010038 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009802 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009682 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008490 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.028361 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007046 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029982 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012498 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014378 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023829 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018711 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.023096 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023232 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028513 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023402 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026945 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014539 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017349 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013825 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016204 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009241 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011112 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007253 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009340 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006764 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018426 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019782 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013956 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010643 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007481 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008761 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016471 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014927 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.020052 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017309 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012920 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011029 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007565 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006925 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015339 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008836 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014386 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013162 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019837 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014704 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017285 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010667 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013017 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009624 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011119 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007636 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006809 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007644 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007450 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006968 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021411 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015142 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011118 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013282 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024323 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.023251 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028608 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026829 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017326 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016131 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011047 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009300 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006986 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007820 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006984 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007078 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012394 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022356 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.021272 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025545 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023449 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014768 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013654 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009073 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007122 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008026 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014965 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013398 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017883 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014859 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011221 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.006737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution (+/-): 0.7314 % / 1.8048 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.790426 | | 1 3 | 4 1 | 144 | | -0.425238 | | 1 3 | 7 1 | 147 | | -0.218012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 26 2 4 | 38 194 | (-) 37866 | -0.007719 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.006625 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.006576 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.008108 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.007037 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.006911 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008891 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.007441 | | 3 1 1 1 | 8 39 3 4 | 70 207 | (-) 40446 | 0.009515 | | 3 1 1 1 | 14 39 3 4 | 76 207 | (-) 40452 | 0.010665 | | 3 1 1 1 | 24 39 3 4 | 86 207 | (-) 40462 | 0.007324 | | 3 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010414 | | 3 1 1 1 | 26 39 4 4 | 119 207 | (-) 40495 | 0.009192 | | 3 1 1 1 | 27 39 4 4 | 120 207 | (-) 40496 | -0.008623 | | 3 1 1 1 | 28 39 4 4 | 121 207 | (-) 40497 | 0.008703 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | 0.007718 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013617 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.025387 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.025103 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.030755 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.030768 | | 3 1 1 1 | 17 40 1 4 | 17 208 | (-) 40589 | -0.019183 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.009307 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.019581 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | 0.012928 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | 0.010325 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.009478 | | 3 1 1 1 | 14 41 1 4 | 14 209 | (+) 40782 | 0.009463 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.006379 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007022 | | 3 1 1 1 | 16 42 4 4 | 109 210 | (-) 41073 | -0.012685 | | 3 1 1 1 | 22 42 4 4 | 115 210 | (-) 41079 | -0.012731 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.009502 | | 3 1 1 1 | 1 43 1 4 | 1 211 | (-) 41161 | 0.010667 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.010341 | | 3 1 1 1 | 6 43 1 4 | 6 211 | (-) 41166 | -0.006878 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007235 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.007730 | | 3 1 1 1 | 16 48 1 4 | 16 216 | (+) 42156 | 0.007378 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.025553 | | 4 1 2 1 | 7 39 1 4 | 131 207 | (-) 40507 | 0.025193 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.019005 | | 4 1 2 1 | 15 39 1 4 | 139 207 | (-) 40515 | 0.011034 | | 4 1 2 1 | 6 55 1 4 | 130 223 | (+) 43642 | 0.022395 | | 4 1 2 1 | 8 55 1 4 | 132 223 | (+) 43644 | -0.011020 | | 1 1 3 1 | 8 39 1 4 | 148 207 | (-) 40524 | 0.009273 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012624 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.022572 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.023008 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | 0.026126 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.026559 | | 1 1 3 1 | 42 39 1 4 | 182 207 | (-) 40558 | -0.015152 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.007712 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.015634 | | 1 1 3 1 | 47 39 1 4 | 187 207 | (-) 40563 | 0.010284 | | 1 1 3 1 | 49 39 1 4 | 189 207 | (-) 40565 | 0.008130 | | 1 1 3 1 | 51 39 1 4 | 191 207 | (-) 40567 | 0.007233 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.006487 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.011769 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | 0.011695 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | -0.014008 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013612 | | 1 1 3 1 | 26 42 1 4 | 166 210 | (-) 41130 | 0.008538 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.008305 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006724 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.013286 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | 0.011968 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | -0.016499 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015422 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006803 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.007150 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.021455 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.010173 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006576 | | 1 1 3 1 | 24 56 1 4 | 164 224 | (+) 43872 | 0.008143 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.016581 | | 3 2 1 2 | 10 4 1 1 | 10 228 | (+) 44502 | 0.008114 | | 3 2 1 2 | 4 11 3 1 | 66 235 | (+) 45930 | 0.009763 | | 3 2 1 2 | 30 24 3 1 | 92 248 | (+) 48504 | 0.007913 | | 1 2 3 2 | 2 22 1 1 | 142 246 | (-) 48162 | 0.007719 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.020715 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.010725 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007560 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | 0.023246 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | -0.012510 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.023305 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011209 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.006709 | | 4 1 1 2 | 8 44 4 1 | 56 168 | (+) 77154 | 0.008617 | | 3 1 2 2 | 20 36 1 1 | 84 160 | (+) 76174 | -0.012701 | | 3 1 2 2 | 22 36 1 1 | 86 160 | (+) 76176 | 0.007271 | | 3 1 2 2 | 6 47 1 1 | 70 171 | (+) 77546 | 0.006744 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.011468 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.020357 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | 0.009031 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.013124 | | 2 1 3 2 | 5 39 1 1 | 100 163 | (+) 76568 | -0.006850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.006370 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= 0.341604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323056 8.790809 2 0.341610 9.295689 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 -106.823621314581146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5232 % Double Excitation Contribution (+/-): 0.6824 % / 1.7945 % ||T1||/||T2|| : 6.2749 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 | | 0.731546 | | 1 3 | 3 1 | 143 | | 0.531087 | | 1 3 | 6 1 | 146 | | -0.214701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007186 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.008728 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007389 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.008803 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.022075 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021931 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015790 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010944 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007986 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011846 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022182 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020148 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026943 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022977 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017221 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014767 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009712 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007964 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012383 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023506 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022518 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.029815 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027096 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020223 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006720 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006524 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006400 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015110 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015202 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010804 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008138 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008396 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.016029 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013893 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019957 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015835 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013381 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010723 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007052 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008517 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016422 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015525 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021426 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018752 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015234 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013187 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008722 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007325 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007019 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007044 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018305 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012093 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009966 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008115 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019458 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013314 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009006 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010066 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006591 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006503 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007311 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006686 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008836 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006650 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008636 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006759 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006960 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018709 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012178 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007676 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013472 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009071 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009728 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007230 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006696 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007186 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019173 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013088 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023248 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016617 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006670 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019801 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013270 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008075 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014699 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011337 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010281 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006834 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.017819 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.011885 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012313 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.006295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2248 % Double Excitation Contribution (+/-): 0.8610 % / 1.9143 % ||T1||/||T2|| : 5.9189 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 | | 0.760310 | | 3 1 | 2 4 | 95 | | -0.535727 | | 3 1 | 3 4 | 96 | | -0.214012 | | 3 1 | 4 4 | 97 | | 0.216581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007320 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010169 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008107 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011332 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.008487 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.009748 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009560 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009424 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008362 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027843 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006982 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029683 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012169 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014042 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023321 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018336 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022689 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.022827 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.028074 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.023141 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.026689 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014386 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017189 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013770 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016149 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009225 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011093 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007254 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009337 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.018121 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.019602 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013892 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010609 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007490 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008577 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016175 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014688 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019788 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017157 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012814 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010992 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007550 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006729 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015047 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008671 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014155 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012967 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019582 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.014551 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017138 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010569 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012912 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009586 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011082 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007621 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.006728 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007596 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007388 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006916 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.021308 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.015095 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008506 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.011140 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012964 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023813 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.022838 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.028164 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.026570 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017166 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016076 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011030 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009298 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006953 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.007801 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006942 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007041 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012054 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021821 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.020840 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.025091 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.023188 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014610 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013601 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009057 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007124 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007828 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014651 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013148 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017610 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.014707 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011116 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.006664 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323045 8.790507 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.842186395819894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5364 % Double Excitation Contribution (+/-): 0.6780 % / 1.7856 % ||T1||/||T2|| : 6.2922 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 | | 0.731567 | | 1 3 | 3 1 | 143 | | 0.531121 | | 1 3 | 6 1 | 146 | | -0.214721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007185 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.008652 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007333 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.008735 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021952 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021863 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.015765 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010932 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007991 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011776 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022070 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.020057 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.026845 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.022921 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017185 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.014755 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009709 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007965 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.012323 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.023408 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.022435 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.029726 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027043 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020188 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006712 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.006514 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006355 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.015031 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015158 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010788 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008128 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.008350 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.015955 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013836 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019891 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.015800 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013355 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010714 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.007049 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.008478 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.016358 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015472 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021367 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.018717 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015210 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013178 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.008719 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007324 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006974 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007031 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.018292 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012089 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.009966 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008119 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.019388 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.013269 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008992 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010058 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.006592 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006494 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007305 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006659 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.008812 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006639 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.008614 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.006748 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006950 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018593 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012107 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.007667 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | -0.013446 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009054 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009716 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007221 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006701 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007185 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019061 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.013016 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.023149 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016551 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | -0.006645 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019744 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.013233 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008071 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014663 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011311 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006670 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010211 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006790 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.017727 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.011828 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012301 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006278 ******************************************************************************* -------------------------- 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= 0.452574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3978221637 10.8252917424 2 0.3992880466 10.8651804454 3 0.4498427366 12.2408435405 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.767409443104242 @@ 4 2 -106.765943560198778 @@ 4 3 -106.715388870128280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8382 % Double Excitation Contribution : 7.1618 % ||T1||/||T2|| : 3.6004 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 | | 0.535454 | | 2 3 | 2 1 | 97 | | -0.365531 | | 3 2 | 1 1 | 65 | | 0.535454 | | 3 2 | 2 1 | 66 | | -0.365531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013123 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014543 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019715 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036041 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034858 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043772 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041451 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027957 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011167 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026701 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017598 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014183 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012205 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018748 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033062 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031409 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038362 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035578 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023017 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021490 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014139 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011311 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013767 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024646 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022508 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030206 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026504 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020137 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017853 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011752 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034156 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033374 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024287 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015347 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011923 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018748 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033062 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031409 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038362 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035578 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023017 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021490 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020943 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020828 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014871 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017853 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011752 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010730 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012993 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011965 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012587 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034156 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033374 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024287 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013796 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023197 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020170 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.027093 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022467 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017279 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014486 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010730 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013123 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014543 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014139 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011311 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019715 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036041 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034858 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043772 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041451 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027957 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011167 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026701 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013796 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023197 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020170 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.027093 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022467 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017279 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015347 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011923 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020943 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020828 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014871 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011270 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012993 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011965 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012587 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017598 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014183 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012205 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014486 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013767 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024646 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022508 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030206 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026504 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020137 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.010705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0158 % Double Excitation Contribution : 6.9842 % ||T1||/||T2|| : 3.6494 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 | | -0.538596 | | 2 3 | 2 1 | 97 | | 0.363176 | | 3 2 | 1 1 | 65 | | 0.538596 | | 3 2 | 2 1 | 66 | | -0.363176 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010647 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010647 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010647 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010647 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013173 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014611 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018770 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035450 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034673 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043630 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041513 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027955 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011229 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026757 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017633 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014209 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012242 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018770 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033148 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031533 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038543 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035796 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023163 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021637 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014241 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011404 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011206 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022732 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021444 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029231 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025920 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019719 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017544 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011546 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.034364 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033565 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024422 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015427 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011982 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018770 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033148 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031533 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038543 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035796 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023163 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021637 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020786 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020661 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014745 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017544 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011546 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013092 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012037 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012685 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034364 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033565 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024422 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013508 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022732 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019903 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026724 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022332 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017170 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014431 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013173 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014611 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014241 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011404 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018770 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035450 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034673 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043630 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041513 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027955 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011229 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026757 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013508 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022732 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019903 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026724 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022332 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017170 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015427 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011982 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020786 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014745 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013092 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012037 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012685 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017633 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014209 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012242 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014431 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011206 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022732 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021444 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029231 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025920 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.010571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1487 % Double Excitation Contribution : 7.8513 % ||T1||/||T2|| : 3.4259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.944272 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069095 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073748 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.070803 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.066951 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.059580 | | 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.057109 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.070803 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.066951 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.059580 | | 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.057109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 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= 0.449843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397822 10.825296 2 0.399288 10.865182 3 0.449847 12.240956 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.715384723812335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8433 % Double Excitation Contribution : 7.1567 % ||T1||/||T2|| : 3.6018 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 | | 0.535478 | | 2 3 | 2 1 | 97 | | -0.365533 | | 3 2 | 1 1 | 65 | | 0.535478 | | 3 2 | 2 1 | 66 | | -0.365533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013120 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014540 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019702 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036019 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034840 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043753 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041438 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027951 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011164 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026698 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017597 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014182 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012206 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018734 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033040 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031390 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038343 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035565 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023011 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021487 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014138 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011311 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013760 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024634 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022498 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030194 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026498 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020132 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017850 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011751 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034132 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033359 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024281 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015344 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011924 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018734 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033040 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031390 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038343 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035565 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023011 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021487 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020930 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020820 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014867 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017850 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011751 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010728 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012979 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011955 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012575 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034132 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033359 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024281 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013788 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023185 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020160 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.027082 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022460 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017275 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014484 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010728 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013120 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014540 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014138 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011311 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019702 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036019 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034840 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043753 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041438 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027951 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011164 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026698 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013788 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023185 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020160 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.027082 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022460 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017275 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015344 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011924 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020930 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020820 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014867 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011269 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012979 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011955 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012575 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017597 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014182 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012206 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014484 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013760 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024634 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022498 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030194 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026498 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020132 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192710 Printed all double excitations greater than 0.010701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0209 % Double Excitation Contribution : 6.9791 % ||T1||/||T2|| : 3.6508 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 | | -0.538621 | | 2 3 | 2 1 | 97 | | 0.363173 | | 3 2 | 1 1 | 65 | | 0.538621 | | 3 2 | 2 1 | 66 | | -0.363173 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010647 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010647 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010647 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010647 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013169 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014608 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018756 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035427 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034653 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043614 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041500 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027949 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011226 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026754 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017633 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014210 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012244 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018756 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033126 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031514 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038525 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035783 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023158 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021635 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014241 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011405 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011200 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022718 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021433 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029218 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025910 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019713 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017541 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011545 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.034338 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033550 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024417 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015423 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.011984 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018756 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033126 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031514 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038525 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035783 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023158 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021635 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020773 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020651 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014741 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017541 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011545 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013078 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012027 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012672 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034338 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033550 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024417 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013500 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022718 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019892 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026712 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022324 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017165 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014429 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013169 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014608 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014241 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011405 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018756 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035427 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034653 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043614 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041500 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027949 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011226 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026754 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013500 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022718 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019892 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026712 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022324 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017165 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015423 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011984 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020773 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020651 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014741 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013078 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012027 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012672 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017633 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014210 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012244 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014429 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011200 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022718 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021433 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029218 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025910 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192895 Printed all double excitations greater than 0.010567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1554 % Double Excitation Contribution : 7.8446 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.944306 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069046 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073718 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.070764 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.066925 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.059536 | | 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.057070 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.070764 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.066925 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.059536 | | 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.057070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 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= 0.399288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397803 10.824759 2 0.399263 10.864507 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.765968293862684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9342 % Double Excitation Contribution : 7.0658 % ||T1||/||T2|| : 3.6267 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 | | 0.535821 | | 2 3 | 2 1 | 97 | | -0.365648 | | 3 2 | 1 1 | 65 | | 0.535821 | | 3 2 | 2 1 | 66 | | -0.365648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013078 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014520 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019472 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035634 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034511 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043413 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041234 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027832 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011137 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026659 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017589 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014187 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012230 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018473 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032605 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031024 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037965 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035339 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.022880 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021444 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014127 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011315 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013649 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024427 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022315 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029998 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026379 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020055 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017822 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011742 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.033609 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033082 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024183 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015310 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011948 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018473 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032605 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031024 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037965 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035339 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.022880 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021444 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020636 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020661 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014809 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017822 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011742 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010691 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012679 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011707 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012307 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033609 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024183 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013662 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022956 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019960 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026870 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022333 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017190 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014454 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010691 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013078 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014520 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014127 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011315 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019472 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035634 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034511 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043413 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041234 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027832 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011137 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026659 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013662 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022956 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019960 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026870 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022333 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017190 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015310 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011948 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020636 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014809 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011230 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012679 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011707 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012307 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017589 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014187 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012230 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014454 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013649 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024427 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022315 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029998 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026379 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020055 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192805 Printed all double excitations greater than 0.010633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1132 % Double Excitation Contribution : 6.8868 % ||T1||/||T2|| : 3.6770 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 | | -0.538974 | | 2 3 | 2 1 | 97 | | 0.363268 | | 3 2 | 1 1 | 65 | | 0.538974 | | 3 2 | 2 1 | 66 | | -0.363268 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010643 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010643 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010643 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010643 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013127 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014588 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018489 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035020 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034316 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043266 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041294 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027829 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011198 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026715 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017625 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014215 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012268 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018489 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032684 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031142 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038142 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035555 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023026 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021592 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014230 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011409 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011033 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022481 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021241 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029015 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025792 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019634 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017512 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011535 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.033813 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.033272 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024320 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.015390 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.012008 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.018489 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032684 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031142 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038142 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.035555 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.023026 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021592 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020483 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020494 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014684 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017512 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011535 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012775 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011778 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012401 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033813 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033272 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024320 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013369 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022481 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019688 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026494 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022196 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017079 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014398 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013127 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014588 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.014230 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011409 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018489 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035020 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034316 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043266 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041294 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.027829 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.011198 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026715 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013369 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022481 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019688 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026494 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022196 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017079 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015390 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.012008 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020483 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020494 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014684 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.012775 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.011778 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012401 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017625 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014215 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012268 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014398 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011033 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022481 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.021241 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029015 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025792 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192990 Printed all double excitations greater than 0.010497 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397800 10.824681 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.767431898769829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9342 % Double Excitation Contribution : 7.0658 % ||T1||/||T2|| : 3.6267 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 | | 0.535821 | | 2 3 | 2 1 | 97 | | -0.365648 | | 3 2 | 1 1 | 65 | | 0.535821 | | 3 2 | 2 1 | 66 | | -0.365648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013078 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014520 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019472 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035634 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034511 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043413 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041234 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.027832 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.011137 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026659 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017589 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014187 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012230 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018473 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032605 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031024 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037965 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.035339 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.022880 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021444 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014127 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011315 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013649 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024427 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022315 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029998 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026379 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020055 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017822 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011742 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.033609 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033082 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024183 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015310 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011948 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018473 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032605 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031024 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037965 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.035339 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.022880 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021444 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020636 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.020661 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014809 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017822 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011742 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010691 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012679 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011707 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012307 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.033609 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033082 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024183 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013662 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022956 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019960 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026870 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022333 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017190 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014454 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010691 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013078 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014520 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014127 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011315 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019472 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035634 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034511 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043413 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.041234 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.027832 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.011137 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026659 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013662 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022956 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019960 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026870 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022333 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017190 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015310 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011948 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020636 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020661 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014809 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011230 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012679 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011707 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.012307 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017589 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014187 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012230 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014454 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013649 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024427 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022315 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029998 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026379 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020055 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192805 Printed all double excitations greater than 0.010633 ******************************************************************************* -------------------------- 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= 0.452724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946385424 10.7386610025 2 0.3989271419 10.8553597312 3 0.4500472870 12.2464096404 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.770593064312877 @@ 4 2 -106.766304464816045 @@ 4 3 -106.715184319713529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6412 % Double Excitation Contribution (+/-): 0.6158 % / 1.7429 % ||T1||/||T2|| : 6.4339 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 | | 0.532352 | | 2 3 | 2 1 | 97 | | -0.384222 | | 3 2 | 1 1 | 65 | | 0.532352 | | 3 2 | 2 1 | 66 | | -0.384222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006500 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007214 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009213 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017424 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017063 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021512 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020498 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013839 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013254 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008746 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008185 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009272 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015547 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012148 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015156 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015172 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018646 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015273 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017495 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009485 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011317 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008972 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010622 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007000 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011844 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011288 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015321 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013757 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009347 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006183 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015608 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016926 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014887 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016550 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010422 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012045 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006771 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008185 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015547 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015156 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018646 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017495 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011317 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010622 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010000 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010947 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009709 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010912 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006627 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007804 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009347 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006183 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006459 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006259 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015608 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016926 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014887 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016550 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010422 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012045 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010298 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009651 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008802 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013360 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009702 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011460 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007129 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008802 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006339 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007494 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006500 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007214 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007000 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009213 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017424 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017063 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021512 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020498 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013839 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013254 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009272 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010298 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009651 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013360 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011460 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008802 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006771 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010000 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010947 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009709 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010912 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006627 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007804 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006459 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006259 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008746 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007494 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011844 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011288 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015321 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013757 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010425 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012148 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015172 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008802 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015273 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009702 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009485 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007129 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008972 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.006143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5261 % Double Excitation Contribution (+/-): 0.6501 % / 1.8239 % ||T1||/||T2|| : 6.2787 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 | | -0.549882 | | 2 3 | 2 1 | 97 | | 0.372964 | | 3 2 | 1 1 | 65 | | 0.549882 | | 3 2 | 2 1 | 66 | | -0.372965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006736 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007461 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010093 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018472 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017889 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022473 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021310 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014378 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013740 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009060 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007307 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008539 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009995 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016188 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012921 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015764 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016089 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019333 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016140 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018115 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010001 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011674 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009444 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010953 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007208 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006942 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012452 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011459 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015345 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013574 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010299 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009163 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016184 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017548 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015416 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017137 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010792 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012467 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006994 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007878 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008539 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016188 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015764 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019333 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018115 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011674 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010953 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009735 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010669 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009435 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010617 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006439 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007578 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009163 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006335 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006692 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006482 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016184 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017548 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015416 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017137 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010792 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012467 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010213 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009471 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009026 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013151 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009841 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011129 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007311 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008577 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006431 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007244 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006736 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007461 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007208 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010093 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018472 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017889 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022472 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021310 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014378 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013740 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009995 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010213 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009471 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013151 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011129 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008577 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006994 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007878 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009735 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010669 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009435 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010617 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006439 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007578 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006335 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006692 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006482 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009060 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007307 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007244 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006942 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012452 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011459 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015345 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013574 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010299 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012921 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016089 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009026 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016140 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009841 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010001 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007311 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009444 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.006291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8918 % Double Excitation Contribution (+/-): 1.0450 % / 2.0632 % ||T1||/||T2|| : 5.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.968120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035389 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037734 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.036372 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.036372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035260 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= 0.450047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394617 10.738065 2 0.398928 10.855375 3 0.450054 12.246590 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.715177686877340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6412 % Double Excitation Contribution (+/-): 0.6159 % / 1.7429 % ||T1||/||T2|| : 6.4339 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 | | 0.532353 | | 2 3 | 2 1 | 97 | | -0.384221 | | 3 2 | 1 1 | 65 | | 0.532353 | | 3 2 | 2 1 | 66 | | -0.384221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006500 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007214 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009213 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017424 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017063 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021512 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020498 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013839 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013254 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008746 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008185 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009272 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015547 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012148 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015156 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015172 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018647 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015273 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017495 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009485 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011317 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008972 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010622 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007000 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011844 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011288 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015321 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013757 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009347 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006183 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015608 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016926 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014887 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016550 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010422 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012045 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006771 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008186 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015547 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015156 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018647 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017495 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011317 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010622 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010000 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010947 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009709 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010912 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006627 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007804 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009347 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006183 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006459 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006259 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015608 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016926 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014887 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016550 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010422 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012045 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010298 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009651 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008802 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013360 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009702 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011460 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007129 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008802 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006339 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007494 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006500 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007214 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007000 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009213 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017424 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017063 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021512 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020498 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013839 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013254 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009272 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010298 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009651 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013360 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011460 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008802 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006771 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010000 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010947 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009709 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010912 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006627 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007804 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006459 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006259 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008746 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007494 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011844 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011288 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015321 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013757 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010425 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012148 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015172 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008802 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015273 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009702 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009485 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007129 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008972 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.006143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5281 % Double Excitation Contribution (+/-): 0.6495 % / 1.8225 % ||T1||/||T2|| : 6.2813 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 | | -0.549898 | | 2 3 | 2 1 | 97 | | 0.372957 | | 3 2 | 1 1 | 65 | | 0.549898 | | 3 2 | 2 1 | 66 | | -0.372957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006734 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007459 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010084 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018460 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017879 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022464 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021303 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014375 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013739 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009060 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007308 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008532 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009988 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016177 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012912 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015754 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016081 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019323 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016133 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018108 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009999 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011672 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009443 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010952 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007208 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006938 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012444 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011453 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015338 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013569 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010296 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009162 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016171 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017534 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015408 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017129 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010789 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012464 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006993 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007877 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008532 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016177 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015754 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019323 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018108 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011672 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010952 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009728 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010662 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009430 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010612 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006436 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007576 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009162 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.006328 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006684 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006475 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016171 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017534 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015408 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017129 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010789 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012464 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010206 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009465 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009021 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013144 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009837 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011125 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007308 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008574 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006430 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007243 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006734 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007459 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007208 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010084 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018460 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017879 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022464 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021303 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014375 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013739 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009988 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010206 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009465 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013144 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011125 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008574 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006993 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007877 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009728 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010662 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009430 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010612 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006436 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007576 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006328 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006684 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006475 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009060 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007308 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007243 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006938 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012444 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011453 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015338 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013569 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010296 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012912 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016081 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009021 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016133 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009837 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009999 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007308 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009443 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.006289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8948 % Double Excitation Contribution (+/-): 1.0438 % / 2.0614 % ||T1||/||T2|| : 5.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.968133 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035361 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037717 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.036351 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.036351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035243 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= 0.398928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394593 10.737430 2 0.398899 10.854584 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.766332955177603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6783 % Double Excitation Contribution (+/-): 0.6044 % / 1.7173 % ||T1||/||T2|| : 6.4863 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 | | 0.532512 | | 2 3 | 2 1 | 97 | | -0.384252 | | 3 2 | 1 1 | 65 | | 0.532512 | | 3 2 | 2 1 | 66 | | -0.384252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006475 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007200 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009069 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017202 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016880 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021323 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020382 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013771 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013228 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008738 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009112 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015304 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011966 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014957 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014978 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018440 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015144 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017371 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009413 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011245 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008945 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010595 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006991 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011707 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011177 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015202 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013687 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010379 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009329 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006176 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015318 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016648 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014732 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016400 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010367 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011990 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006750 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007606 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008026 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014957 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018440 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017371 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011245 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010595 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009833 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010787 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009619 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010824 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006595 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007771 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009329 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006176 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006301 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006117 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015318 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016648 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014732 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016400 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010367 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011990 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010153 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009536 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008706 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013237 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009627 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011389 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007082 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008753 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006321 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007476 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006475 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007200 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006991 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009069 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017202 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016880 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021323 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020382 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013771 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013228 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009112 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010153 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009536 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013237 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011389 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008753 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006750 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007606 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009833 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010787 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009619 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010824 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006595 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007771 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006301 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006117 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008738 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007476 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011707 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011177 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015202 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013687 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010379 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011966 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014978 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008706 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015144 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009627 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009413 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007082 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008945 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.006095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5649 % Double Excitation Contribution (+/-): 0.6378 % / 1.7973 % ||T1||/||T2|| : 6.3298 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 | | -0.550082 | | 2 3 | 2 1 | 97 | | 0.372951 | | 3 2 | 1 1 | 65 | | 0.550082 | | 3 2 | 2 1 | 66 | | -0.372951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006710 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007447 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009961 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018253 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017701 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022279 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021190 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014308 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013714 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009053 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007308 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006296 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008375 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009825 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015939 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012729 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015558 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015887 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019121 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016005 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017986 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009927 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011600 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009416 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010926 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007199 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006876 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012330 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011353 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015230 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013503 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010252 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009144 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015882 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017258 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015254 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.016980 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010735 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012410 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006972 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007857 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008375 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015939 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015558 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019121 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017986 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.011600 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010926 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009567 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010508 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009343 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010528 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006406 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007544 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009144 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006526 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006333 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015882 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017258 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015254 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016980 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010735 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012410 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010074 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009358 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008929 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013031 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009764 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011058 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007263 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008528 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006411 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007225 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006710 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007447 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007199 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009961 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018253 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017701 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022279 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.021190 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014308 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013714 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009825 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010074 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009358 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013031 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011058 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008528 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006972 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007857 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009567 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010508 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009343 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010528 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006406 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007544 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.006526 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006333 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009053 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007308 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006296 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007225 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006876 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012330 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011353 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015230 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013503 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010252 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.012729 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015887 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008929 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016005 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009764 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009927 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007263 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009416 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.006242 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394600 10.737602 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 -106.770631981879774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6813 % Double Excitation Contribution (+/-): 0.6035 % / 1.7152 % ||T1||/||T2|| : 6.4906 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 | | 0.532514 | | 2 3 | 2 1 | 97 | | -0.384262 | | 3 2 | 1 1 | 65 | | 0.532514 | | 3 2 | 2 1 | 66 | | -0.384262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006472 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007197 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009056 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017185 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016864 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021307 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020371 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.013766 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013225 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008737 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007059 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008015 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009100 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015286 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011952 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014941 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014964 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018425 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015133 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017360 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009409 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011240 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008942 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010593 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006990 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011697 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011170 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015193 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013681 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010375 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009327 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006175 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015299 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016629 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014720 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016387 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010361 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011984 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006746 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007603 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008015 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015286 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014941 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018425 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017360 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011240 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010593 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009824 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010778 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009612 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010817 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006591 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007768 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009327 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006175 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.006290 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006108 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015299 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016629 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014720 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016387 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010361 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011984 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010143 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009529 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008698 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013227 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009621 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011383 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007078 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008750 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006319 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007474 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006472 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007197 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006990 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009056 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017185 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016864 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021307 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020371 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013766 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013225 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009100 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010143 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009529 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013227 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011383 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008750 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006746 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007603 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009824 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010778 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009612 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010817 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006591 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007768 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.006290 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.006108 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008737 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007059 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007474 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011697 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011170 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015193 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013681 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010375 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011952 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014964 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008698 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015133 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009621 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009409 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007078 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008942 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.006091 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7825605373 Total MP2 energy: -107.1533100684 Total CC2 energy: -107.1565677393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2359876 | 6.42155 | 51793.296 | 92.83 | | ^1A1 | 2 | 0.3157043 | 8.59075 | 69289.084 | 92.64 | | ^1A1 | 3 | 0.3441425 | 9.36459 | 75530.552 | 92.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2349870 | 6.39432 | 51573.684 | 97.28 | | ^3A1 | 2 | 0.3134127 | 8.52839 | 68786.141 | 97.16 | | ^3A1 | 3 | 0.3436878 | 9.35222 | 75430.754 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3002732 | 8.17085 | 65902.351 | 93.26 | | ^1B1 | 2 | 0.3084160 | 8.39243 | 67689.496 | 92.75 | | ^1B1 | 3 | 0.3753584 | 10.21402 | 82381.638 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2987803 | 8.13022 | 65574.687 | 97.65 | | ^3B1 | 2 | 0.3073967 | 8.36469 | 67465.770 | 97.20 | | ^3B1 | 3 | 0.3744737 | 10.18995 | 82187.473 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3002732 | 8.17085 | 65902.351 | 93.26 | | ^1B2 | 2 | 0.3084160 | 8.39243 | 67689.496 | 92.75 | | ^1B2 | 3 | 0.3753584 | 10.21402 | 82381.638 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2987803 | 8.13022 | 65574.687 | 97.65 | | ^3B2 | 2 | 0.3073967 | 8.36469 | 67465.770 | 97.20 | | ^3B2 | 3 | 0.3744737 | 10.18995 | 82187.473 | 97.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3708634 | 10.09171 | 81395.111 | 93.23 | | ^1A2 | 2 | 0.3720874 | 10.12501 | 81663.743 | 93.40 | | ^1A2 | 3 | 0.4122742 | 11.21855 | 90483.732 | 92.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3688531 | 10.03700 | 80953.901 | 97.63 | | ^3A2 | 2 | 0.3718237 | 10.11784 | 81605.877 | 97.51 | | ^3A2 | 3 | 0.4125482 | 11.22601 | 90543.873 | 97.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9205801155 2 ^1A1 -106.8408634420 3 ^1A1 -106.8124252175 1 ^3A1 -106.9215807428 2 ^3A1 -106.8431550172 3 ^3A1 -106.8128799326 1 ^1B1 -106.8562945293 2 ^1B1 -106.8481516973 3 ^1B1 -106.7812093740 1 ^3B1 -106.8577874795 2 ^3B1 -106.8491710697 3 ^3B1 -106.7820940545 1 ^1B2 -106.8562945293 2 ^1B2 -106.8481516973 3 ^1B2 -106.7812093740 1 ^3B2 -106.8577874795 2 ^3B2 -106.8491710697 3 ^3B2 -106.7820940545 1 ^1A2 -106.7857043207 2 ^1A2 -106.7844803470 3 ^1A2 -106.7442935181 1 ^3A2 -106.7877146222 2 ^3A2 -106.7847440011 3 ^3A2 -106.7440194949 Total SCF energy: -106.7825605373 Total RSTAR energy: -107.1565677393 Total CCSD energy: -107.1554399248 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2725610 | 7.41676 | 59820.221 | 95.56 | | ^1A1 | 2 | 0.3556877 | 9.67875 | 78064.415 | 95.62 | | ^1A1 | 3 | 0.3911877 | 10.64476 | 85855.786 | 95.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2691435 | 7.32377 | 59070.163 | 98.44 | | ^3A1 | 2 | 0.3508731 | 9.54774 | 77007.742 | 98.48 | | ^3A1 | 3 | 0.3869355 | 10.52905 | 84922.526 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3270286 | 8.89890 | 71774.470 | 95.52 | | ^1B1 | 2 | 0.3454350 | 9.39977 | 75814.229 | 95.65 | | ^1B1 | 3 | 0.4092781 | 11.13702 | 89826.149 | 95.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3229512 | 8.78795 | 70879.591 | 98.57 | | ^3B1 | 2 | 0.3432100 | 9.33922 | 75325.897 | 98.49 | | ^3B1 | 3 | 0.4067359 | 11.06785 | 89268.209 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3270286 | 8.89890 | 71774.470 | 95.52 | | ^1B2 | 2 | 0.3454350 | 9.39977 | 75814.229 | 95.65 | | ^1B2 | 3 | 0.4092781 | 11.13702 | 89826.149 | 95.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3229512 | 8.78795 | 70879.591 | 98.57 | | ^3B2 | 2 | 0.3432100 | 9.33922 | 75325.897 | 98.49 | | ^3B2 | 3 | 0.4067359 | 11.06785 | 89268.209 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3979224 | 10.82802 | 87333.861 | 95.60 | | ^1A2 | 2 | 0.3993380 | 10.86654 | 87644.550 | 95.80 | | ^1A2 | 3 | 0.4525740 | 12.31517 | 99328.517 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3940625 | 10.72299 | 86486.726 | 98.65 | | ^3A2 | 2 | 0.3988372 | 10.85291 | 87534.638 | 98.57 | | ^3A2 | 3 | 0.4527239 | 12.31925 | 99361.419 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8828789391 2 ^1A1 -106.7997522739 3 ^1A1 -106.7642521753 1 ^3A1 -106.8862964545 2 ^3A1 -106.8045668341 3 ^3A1 -106.7685044241 1 ^1B1 -106.8284113727 2 ^1B1 -106.8100048769 3 ^1B1 -106.7461618700 1 ^3B1 -106.8324887420 2 ^3B1 -106.8122298817 3 ^3B1 -106.7487040323 1 ^1B2 -106.8284113727 2 ^1B2 -106.8100048769 3 ^1B2 -106.7461618700 1 ^3B2 -106.8324887420 2 ^3B2 -106.8122298817 3 ^3B2 -106.7487040323 1 ^1A2 -106.7575175700 2 ^1A2 -106.7561019688 3 ^1A2 -106.7028658956 1 ^3A2 -106.7613774028 2 ^3A2 -106.7566027643 3 ^3A2 -106.7027159852 Total SCF energy: -106.7825605373 Total RSTAR energy: -107.1554399248 Total CC3 energy: -107.1652316068 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2694159 | 7.33118 | 59129.945 | 92.17 | | ^1A1 | 2 | 0.3531369 | 9.60934 | 77504.586 | 92.23 | | ^1A1 | 3 | 0.3884185 | 10.56941 | 85248.006 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2669437 | 7.26391 | 58587.371 | 97.09 | | ^3A1 | 2 | 0.3493003 | 9.50494 | 76662.552 | 97.12 | | ^3A1 | 3 | 0.3871481 | 10.53484 | 84969.181 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3260559 | 8.87243 | 71561.004 | 92.68 | | ^1B1 | 2 | 0.3434001 | 9.34439 | 75367.619 | 92.41 | | ^1B1 | 3 | 0.4089234 | 11.12737 | 89748.318 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3230452 | 8.79051 | 70900.228 | 97.54 | | ^3B1 | 2 | 0.3416103 | 9.29569 | 74974.792 | 97.22 | | ^3B1 | 3 | 0.4067197 | 11.06741 | 89264.663 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3260559 | 8.87243 | 71561.004 | 92.68 | | ^1B2 | 2 | 0.3434001 | 9.34439 | 75367.619 | 92.41 | | ^1B2 | 3 | 0.4089234 | 11.12737 | 89748.318 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3230452 | 8.79051 | 70900.228 | 97.54 | | ^3B2 | 2 | 0.3416103 | 9.29569 | 74974.792 | 97.22 | | ^3B2 | 3 | 0.4067197 | 11.06741 | 89264.663 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3977997 | 10.82468 | 87306.943 | 92.93 | | ^1A2 | 2 | 0.3992633 | 10.86451 | 87628.168 | 93.11 | | ^1A2 | 3 | 0.4498469 | 12.24096 | 98729.978 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3945996 | 10.73760 | 86604.606 | 97.68 | | ^3A2 | 2 | 0.3988987 | 10.85458 | 87548.134 | 97.56 | | ^3A2 | 3 | 0.4500539 | 12.24659 | 98775.417 | 96.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8958157513 2 ^1A1 -106.8120947274 3 ^1A1 -106.7768131067 1 ^3A1 -106.8982879001 2 ^3A1 -106.8159313160 3 ^3A1 -106.7780835294 1 ^1B1 -106.8391756767 2 ^1B1 -106.8218314648 3 ^1B1 -106.7563081763 1 ^3B1 -106.8421863958 2 ^3B1 -106.8236213146 3 ^3B1 -106.7585118715 1 ^1B2 -106.8391756767 2 ^1B2 -106.8218314648 3 ^1B2 -106.7563081763 1 ^3B2 -106.8421863958 2 ^3B2 -106.8236213146 3 ^3B2 -106.7585118715 1 ^1A2 -106.7674318988 2 ^1A2 -106.7659682939 3 ^1A2 -106.7153847238 1 ^3A2 -106.7706319819 2 ^3A2 -106.7663329552 3 ^3A2 -106.7151776869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 95042.474 23950.544 Date and time (Linux) : Thu Jan 23 04:56:02 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 hours 24 minutes 11 seconds Total wall time used in DALTON: 6 hours 39 minutes 14 seconds Date and time (Linux) : Thu Jan 23 04:56:02 2020 Host name : cribbar001