************************************************************************ *************** 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) : Thu Jan 23 07:32:17 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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 0.83606037 Isotope 1 3 : 0.00000000 0.00000000 -2.26393963 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.788553 0.000000 1.000000 0.000000 IC 13.788553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36652.07 MHz ( 1.222581 cm-1) @ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.18 seconds Total CPU time used in HERMIT: 4.47 seconds Total wall time used in HERMIT: 1.13 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 -26.383075 -2.492828 -1.599431 -0.723491 -0.182350 -0.108024 Huckel EWMO eigenvalues for symmetry : 2 -0.735488 -0.124512 Huckel EWMO eigenvalues for symmetry : 3 -0.735488 -0.124512 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:32:18 2020 Host name : nazare073.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -106.881078674 1.82D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975015 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.962349879 9.38D-01 -8.13D-02 4 1 1 0 Virial theorem: -V/T = 2.015947 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.988141968 7.67D-02 -2.58D-02 4 1 1 0 Virial theorem: -V/T = 2.001281 @ MULPOP Li 0.58; F -0.58; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.988820154 2.33D-02 -6.78D-04 4 1 1 0 Virial theorem: -V/T = 2.000461 @ MULPOP Li 0.57; F -0.57; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.988886314 3.78D-03 -6.62D-05 4 1 1 0 Virial theorem: -V/T = 2.000660 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 6 -106.988890147 7.21D-04 -3.83D-06 4 1 1 0 Virial theorem: -V/T = 2.000656 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 7 -106.988890278 1.43D-04 -1.32D-07 4 1 1 0 Virial theorem: -V/T = 2.000656 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 8 -106.988890280 2.66D-05 -1.84D-09 4 1 1 0 Virial theorem: -V/T = 2.000658 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 9 -106.988890280 4.35D-06 -1.11D-10 4 1 1 0 Virial theorem: -V/T = 2.000658 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 10 -106.988890280 7.27D-07 -3.87D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.988890280451 7.27D-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 -26.10570515 -2.44373081 -1.36841558 -0.48944082 -0.01004728 0.04969099 0.05346545 0.13290206 0.16519395 0.17982802 0.22597536 0.34006683 0.41540838 0.45238803 0.48143952 0.50471615 0.62662090 0.69961935 0.79388099 0.85423267 0.98847523 1.13577535 1.22108695 1.23469518 2 B1 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694 0.45745832 0.48385564 0.58980074 0.65342492 0.91936927 1.01280784 1.23956445 1.34148843 1.35150550 1.45315817 1.49390339 1.96357076 2.44381035 2.81105849 4.28418666 4.74117603 3 B2 -0.46718737 0.03069350 0.10344134 0.20005723 0.28313694 0.45745832 0.48385564 0.58980074 0.65342492 0.91936927 1.01280784 1.23956445 1.34148843 1.35150550 1.45315817 1.49390339 1.96357076 2.44381035 2.81105849 4.28418666 4.74117603 4 A2 0.16519395 0.45238803 0.50471615 0.98847523 1.22108695 1.23469518 1.33844135 1.96785922 2.11233272 4.83715160 5.71312588 12.14146602 12.14415613 15.21114465 15.51660024 31.73704964 E(LUMO) : -0.01004728 au (symmetry 1) - E(HOMO) : -0.46718737 au (symmetry 3) ------------------------------------------ gap : 0.45714010 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.048 0.874 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.988890280451 @ Nuclear repulsion: 8.709677419355 @ Electronic energy: -115.698567699806 @ Final gradient norm: 0.000000726958 Date and time (Linux) : Thu Jan 23 07:32:19 2020 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 -1.0042 -0.0298 0.0108 -0.0053 -0.0358 0.0491 2 Li :s -0.0000 -0.0142 0.0418 -0.1310 -0.1247 0.0682 0.0279 3 Li :s -0.0002 -0.0293 0.0502 -0.2808 -7.7853 -19.8828 30.8064 4 Li :s -0.0001 0.0011 0.0309 0.2140 13.7614 35.8439 -54.6812 5 Li :s 0.0000 -0.0002 -0.0012 -0.0073 -2.1615 -3.4351 5.8403 6 Li :pz -0.0000 0.0240 0.0202 -0.0644 0.0259 -0.0276 0.0194 7 Li :pz -0.0002 -0.0410 0.0287 -0.0928 0.1323 0.3658 0.2103 8 Li :pz 0.0000 -0.0034 0.0041 0.0220 0.0714 -1.2316 -0.2008 9 Li :pz -0.0000 0.0008 -0.0005 0.0021 0.4002 1.3297 0.6571 10 Li :dxx -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208 11 Li :dyy -0.0000 0.0006 -0.0026 0.0051 0.0272 0.0730 -0.0208 12 Li :dzz 0.0000 0.0027 0.0057 -0.0114 -0.0051 -0.0186 -0.1371 13 Li :dxx 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193 14 Li :dyy 0.0001 0.0063 -0.0116 0.0288 -0.1300 -0.3635 0.1193 15 Li :dzz -0.0002 0.0086 0.0002 -0.0153 0.0240 0.1409 0.6690 16 Li :dxx 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673 17 Li :dyy 0.0000 0.0002 -0.0049 -0.0296 -1.4903 -3.8587 6.0673 18 Li :dzz 0.0000 -0.0000 -0.0020 -0.0032 -1.5644 -4.0311 5.7988 19 Li :fxxz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056 20 Li :fyyz -0.0000 0.0026 -0.0014 0.0082 -0.0016 -0.0177 -0.0056 21 Li :fzzz 0.0000 0.0037 0.0036 -0.0054 -0.0008 -0.0100 -0.0016 22 Li :fxxz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064 23 Li :fyyz 0.0000 0.0037 -0.0015 -0.0003 0.0030 0.0185 0.0064 24 Li :fzzz -0.0000 0.0036 0.0005 0.0074 0.0054 0.0438 0.0153 25 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032 26 Li :g500 -0.0000 -0.0005 0.0008 -0.0027 0.0128 0.0362 0.0064 27 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338 28 Li :g500 -0.0000 -0.0003 0.0004 -0.0014 0.0064 0.0181 0.0032 29 Li :g500 0.0000 -0.0008 -0.0001 0.0016 0.0018 0.0040 -0.0338 30 Li :g500 0.0000 -0.0003 0.0009 0.0009 -0.0045 -0.0113 -0.0355 31 F :s -1.0018 0.0003 -0.0084 -0.0002 -0.0002 -0.0023 -0.0006 32 F :s -0.0069 -0.0177 0.9387 0.0608 0.0206 -0.0476 -0.0276 33 F :s -0.0001 0.0006 0.0090 0.0070 0.0044 0.0285 0.0074 34 F :s 0.0025 0.0003 -0.0123 -0.0033 0.0149 0.0681 0.0274 35 F :s 0.0036 -0.0056 -0.0280 0.0488 -0.0682 -0.4867 -0.1869 36 F :pz 0.0020 0.0112 -0.0244 0.9201 -0.0255 0.0194 -0.0197 37 F :pz -0.0011 -0.0024 0.0021 0.0013 0.0066 0.0288 0.0104 38 F :pz -0.0010 0.0080 -0.0082 -0.0468 -0.0291 -0.1333 -0.0455 39 F :pz -0.0006 -0.0000 0.0126 0.0414 0.0255 0.1575 0.0585 46 F :dxx -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111 47 F :dyy -0.0003 0.0005 0.0067 0.0040 0.0053 0.0338 0.0111 48 F :dzz -0.0003 -0.0014 0.0094 -0.0021 0.0052 0.0307 0.0100 52 F :fxxz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047 53 F :fyyz 0.0000 -0.0009 0.0009 0.0047 0.0028 0.0130 0.0047 54 F :fzzz 0.0000 -0.0005 0.0002 0.0059 0.0030 0.0141 0.0047 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0509 -0.0000 0.0797 -0.0327 -0.0494 -0.0257 0.0000 2 Li :s -0.0706 -0.0000 0.3239 -0.1140 -0.0184 0.2042 0.0000 3 Li :s -27.9249 0.0000 59.5179 9.0917 -47.4455 -51.0586 -0.0000 4 Li :s 48.9339 -0.0000-102.2397 -13.7337 81.9578 91.1613 0.0000 5 Li :s -3.7308 0.0000 6.6117 1.0559 -4.2138 -4.2932 -0.0000 6 Li :pz 0.0188 0.0000 -0.0413 -0.0116 -0.0895 -0.0049 -0.0000 7 Li :pz -0.0224 -0.0000 -0.7984 2.8359 -0.7401 2.3273 0.0000 8 Li :pz 1.5861 -0.0000 1.2797 -2.2592 1.5740 -1.0782 0.0000 9 Li :pz -0.8933 0.0000 -0.5299 0.7625 -0.5040 0.3008 -0.0000 10 Li :dxx 0.1588 0.3986 -0.0370 0.2585 0.1363 -0.3736 -0.8441 11 Li :dyy 0.1588 -0.3986 -0.0370 0.2585 0.1363 -0.3736 0.8441 12 Li :dzz -0.1591 0.0000 -0.1206 -0.3320 -0.4781 0.3725 -0.0000 13 Li :dxx -0.7405 -1.7879 0.2518 -1.2917 -0.7585 1.5284 3.9067 14 Li :dyy -0.7405 1.7879 0.2518 -1.2917 -0.7585 1.5284 -3.9067 15 Li :dzz 0.8467 -0.0000 0.6188 2.6344 2.4830 -0.8052 0.0000 16 Li :dxx -5.2495 0.8989 11.9661 1.9553 -9.8148 -11.7440 -0.8365 17 Li :dyy -5.2495 -0.8989 11.9661 1.9553 -9.8148 -11.7440 0.8365 18 Li :dzz -6.1606 0.0000 11.7041 0.4765 -10.6309 -11.0826 -0.0000 19 Li :fxxz 0.0145 0.0153 0.0259 -0.0664 0.0273 -0.0359 0.0761 20 Li :fyyz 0.0145 -0.0153 0.0259 -0.0664 0.0273 -0.0359 -0.0761 21 Li :fzzz 0.0315 -0.0000 0.0276 0.0519 0.0550 0.0420 0.0000 22 Li :fxxz -0.0976 -0.0475 -0.0713 -0.1666 -0.1667 -0.2313 -0.2915 23 Li :fyyz -0.0976 0.0475 -0.0713 -0.1666 -0.1667 -0.2313 0.2915 24 Li :fzzz -0.0613 0.0000 -0.0838 0.1703 -0.1602 0.2878 -0.0000 25 Li :g500 0.0442 0.1362 0.0056 0.0880 0.0396 -0.1389 -0.2944 26 Li :g500 0.0883 0.0000 0.0113 0.1759 0.0793 -0.2779 -0.0000 27 Li :g500 -0.0285 0.1357 -0.0220 -0.0725 -0.1538 -0.0588 -0.2899 28 Li :g500 0.0442 -0.1362 0.0056 0.0880 0.0396 -0.1389 0.2944 29 Li :g500 -0.0285 -0.1357 -0.0220 -0.0725 -0.1538 -0.0588 0.2899 30 Li :g500 -0.0673 -0.0000 -0.0275 -0.1084 -0.1908 0.1384 0.0000 31 F :s 0.0010 -0.0000 0.0031 -0.0100 0.0035 -0.0181 0.0000 32 F :s -0.0571 -0.0000 -0.0040 0.0921 0.1289 -0.1244 0.0000 33 F :s -0.0096 0.0000 -0.0389 0.1566 -0.0235 0.2236 -0.0000 34 F :s 0.0715 -0.0000 -0.0590 0.5683 0.0976 0.5197 0.0000 35 F :s -0.3694 0.0000 0.4157 -3.8691 -0.2000 -4.3545 -0.0000 36 F :pz 0.0622 0.0000 0.0626 0.0721 -0.1168 0.0656 -0.0000 37 F :pz -0.0008 -0.0000 -0.0390 0.0715 0.0020 -0.0049 0.0000 38 F :pz -0.0056 -0.0000 0.1734 -0.3537 -0.0202 0.0056 -0.0000 39 F :pz 0.1748 -0.0000 -0.1113 1.3356 0.1585 1.1014 0.0000 43 F :dxx 0.0001 0.0003 -0.0027 0.0129 -0.0011 0.0170 0.0000 44 F :dyy 0.0001 -0.0003 -0.0027 0.0129 -0.0011 0.0170 -0.0000 45 F :dzz -0.0017 0.0000 -0.0031 0.0087 -0.0033 0.0158 -0.0000 46 F :dxx 0.0129 0.0023 -0.0357 0.2193 0.0049 0.2550 0.0041 47 F :dyy 0.0129 -0.0023 -0.0357 0.2193 0.0049 0.2550 -0.0041 48 F :dzz -0.0089 -0.0000 -0.0421 0.1682 -0.0280 0.2363 -0.0000 52 F :fxxz 0.0002 0.0003 -0.0167 0.0367 0.0014 0.0013 0.0004 53 F :fyyz 0.0002 -0.0003 -0.0167 0.0367 0.0014 0.0013 -0.0004 54 F :fzzz 0.0018 0.0000 -0.0175 0.0392 0.0037 0.0005 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000 2 Li :px -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000 3 Li :px -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000 4 Li :px 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 0.0000 5 Li :dxz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000 6 Li :dxz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000 7 Li :dxz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000 8 Li :fxxx 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812 9 Li :fxyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436 10 Li :fxzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000 11 Li :fxxx 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625 12 Li :fxyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875 13 Li :fxzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000 14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073 15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219 16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000 17 F :px -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 0.0000 18 F :px 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 0.0000 19 F :px 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 -0.0000 20 F :px -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000 23 F :dxz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000 27 F :fxxx -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001 28 F :fxyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002 29 F :fxzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 0.0000 Orbital 8 9 10 11 1 Li :px 0.0901 0.3291 0.0046 -0.0563 2 Li :px 0.5238 -0.2793 -0.7943 0.1078 3 Li :px 0.1858 2.3683 -0.0684 -0.0252 4 Li :px -0.0588 -0.6406 0.0238 -0.0008 5 Li :dxz -1.5174 0.0966 -0.8550 -2.9452 6 Li :dxz 7.0158 -0.7593 2.3215 11.2951 7 Li :dxz -0.9484 0.1095 -0.8502 -1.1651 8 Li :fxxx 0.0794 0.1628 0.0295 -0.0320 9 Li :fxyy 0.0794 0.1628 0.0295 -0.0320 10 Li :fxzz -0.2485 0.2323 -0.1375 0.2422 11 Li :fxxx -0.2542 -0.4485 0.0845 0.0233 12 Li :fxyy -0.2542 -0.4485 0.0845 0.0233 13 Li :fxzz 0.8760 -0.6475 -0.5843 0.1649 14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136 17 F :px -0.2906 0.0445 -0.3375 0.2564 18 F :px -0.1899 0.0407 0.8412 -0.4635 19 F :px 0.7968 -0.1608 -3.8093 2.0811 20 F :px -1.1579 0.2400 3.3768 -1.5656 23 F :dxz -0.0420 0.0147 -0.0952 0.0397 24 F :fxxx -0.0020 0.0000 0.0163 -0.0083 25 F :fxyy -0.0020 0.0000 0.0163 -0.0083 26 F :fxzz -0.0036 0.0011 0.0147 -0.0067 27 F :fxxx -0.0800 0.0159 0.3859 -0.2060 28 F :fxyy -0.0800 0.0159 0.3859 -0.2060 29 F :fxzz -0.0730 0.0131 0.3923 -0.2179 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0227 -0.0139 0.0631 -0.0222 0.1052 -0.0274 -0.0000 2 Li :py -0.0470 -0.1653 -0.3193 0.1367 1.6506 -0.1593 0.0000 3 Li :py -0.0344 0.5181 2.0942 -0.8742 -2.6886 0.1829 -0.0000 4 Li :py 0.0039 -1.2589 -1.2879 0.3410 0.9294 -0.0520 -0.0000 5 Li :dyz -0.0210 0.1135 -0.1842 -0.8517 0.2837 1.3586 -0.0000 6 Li :dyz 0.0212 -0.4906 0.7813 3.8299 -1.4179 -6.2440 0.0000 7 Li :dyz -0.0367 0.2571 -0.5352 -1.7920 0.3747 1.4151 -0.0000 8 Li :fxxy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 0.2436 9 Li :fyyy 0.0012 0.0094 0.0299 -0.0039 -0.0763 0.0454 -0.0812 10 Li :fyzz -0.0057 0.0108 0.0271 -0.0597 -0.0747 -0.1493 -0.0000 11 Li :fxxy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 -0.7875 12 Li :fyyy 0.0019 -0.0241 -0.0661 0.0071 0.1967 -0.1505 0.2625 13 Li :fyzz -0.0042 -0.0222 -0.0601 0.1382 0.1873 0.6106 0.0000 14 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 0.0219 15 Li :g500 -0.0016 0.0382 -0.0605 -0.2910 0.1012 0.4755 -0.0073 16 Li :g500 -0.0042 0.0390 -0.0606 -0.2957 0.1019 0.4795 -0.0000 17 F :py -0.9200 0.0576 -0.0854 0.1837 -0.0945 0.0329 -0.0000 18 F :py 0.0058 -0.0001 0.0003 0.0322 -0.0066 -0.0272 -0.0000 19 F :py 0.0120 0.0012 0.0002 -0.1689 0.0281 0.1049 0.0000 20 F :py -0.0569 0.0070 -0.0145 0.1308 -0.0542 -0.2167 -0.0000 23 F :dyz 0.0089 0.0033 -0.0019 -0.0248 -0.0106 0.0060 0.0000 27 F :fxxy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 -0.0002 28 F :fyyy -0.0017 -0.0002 0.0001 0.0185 -0.0034 -0.0121 0.0001 29 F :fyzz -0.0032 -0.0002 -0.0005 0.0201 -0.0013 -0.0036 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0901 0.3291 0.0046 -0.0563 2 Li :py 0.5238 -0.2793 -0.7943 0.1078 3 Li :py 0.1858 2.3683 -0.0684 -0.0252 4 Li :py -0.0588 -0.6406 0.0238 -0.0008 5 Li :dyz -1.5174 0.0966 -0.8550 -2.9452 6 Li :dyz 7.0158 -0.7593 2.3215 11.2951 7 Li :dyz -0.9484 0.1095 -0.8502 -1.1651 8 Li :fxxy 0.0794 0.1628 0.0295 -0.0320 9 Li :fyyy 0.0794 0.1628 0.0295 -0.0320 10 Li :fyzz -0.2485 0.2323 -0.1375 0.2422 11 Li :fxxy -0.2542 -0.4485 0.0845 0.0233 12 Li :fyyy -0.2542 -0.4485 0.0845 0.0233 13 Li :fyzz 0.8760 -0.6475 -0.5843 0.1649 14 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 15 Li :g500 -0.5118 0.0406 -0.2883 -1.0152 16 Li :g500 -0.5198 0.0464 -0.3560 -1.0136 17 F :py -0.2906 0.0445 -0.3375 0.2564 18 F :py -0.1899 0.0407 0.8412 -0.4635 19 F :py 0.7968 -0.1608 -3.8093 2.0811 20 F :py -1.1579 0.2400 3.3768 -1.5656 23 F :dyz -0.0420 0.0147 -0.0952 0.0397 24 F :fxxy -0.0020 0.0000 0.0163 -0.0083 25 F :fyyy -0.0020 0.0000 0.0163 -0.0083 26 F :fyzz -0.0036 0.0011 0.0147 -0.0067 27 F :fxxy -0.0800 0.0159 0.3859 -0.2060 28 F :fyyy -0.0800 0.0159 0.3859 -0.2060 29 F :fyzz -0.0730 0.0131 0.3923 -0.2179 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7972 -1.6883 0.7872 3.0962 0.0914 -0.0000 -0.2497 2 Li :dxy -3.5757 7.8134 -3.7213 -11.5273 -0.3522 0.0000 0.9222 3 Li :dxy 1.7979 -1.6730 0.7245 1.4483 0.0405 -0.0000 -0.0982 4 Li :fxyz 0.0307 0.1522 0.3629 -0.1509 0.2402 -0.0000 -1.5451 5 Li :fxyz -0.0951 -0.5829 -1.1384 0.0822 -0.1879 0.0000 1.0219 6 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 -0.2887 -0.0779 7 Li :g500 0.2724 -0.5889 0.2733 1.0741 0.1406 0.2887 -0.0779 8 Li :g500 0.2715 -0.5797 0.3029 1.0860 -0.6069 -0.0000 -0.1482 10 F :dxy 0.0006 0.0001 -0.0049 0.0007 -0.0030 0.0000 -0.0120 11 F :dxy 0.0047 0.0082 -0.0041 0.0040 -0.0237 -0.0000 -0.1124 13 F :fxyz 0.0007 0.0008 0.0074 0.0002 -0.0306 -0.0000 -0.0107 Orbital 8 9 10 1 Li :dxy -0.8218 -0.0958 0.1526 2 Li :dxy 9.9193 0.5350 -0.4062 3 Li :dxy -0.9590 -0.0406 0.0405 4 Li :fxyz 0.0174 -0.4305 0.2647 5 Li :fxyz -0.0085 -0.0090 -0.1457 6 Li :g500 -1.0964 -0.0192 0.0256 7 Li :g500 -1.0964 -0.0192 0.0256 8 Li :g500 -1.0876 -0.4487 0.1317 9 F :dxy -0.0009 0.0016 -0.0295 10 F :dxy -0.0034 0.1250 -0.0276 11 F :dxy -0.0271 1.2521 -0.0122 12 F :fxyz 0.0010 -0.0002 -0.0929 13 F :fxyz -0.0075 0.0098 1.0525 14 F :g500 0.0004 -0.0274 -0.0201 15 F :g500 0.0004 -0.0274 -0.0201 16 F :g500 0.0007 -0.0268 -0.0211 Total CPU time used in SIRIUS : 2.15 seconds Total wall time used in SIRIUS : 0.90 seconds Date and time (Linux) : Thu Jan 23 07:32:19 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3626203896543387 Iter. 1: Coupled cluster CC2 energy : -107.3624511072339089 Iter. 2: Coupled cluster CC2 energy : -107.3660356340784858 Iter. 3: Coupled cluster CC2 energy : -107.3673629462868604 Iter. 4: Coupled cluster CC2 energy : -107.3672438287957789 Iter. 5: Coupled cluster CC2 energy : -107.3672215947757280 Iter. 6: Coupled cluster CC2 energy : -107.3672655817712922 Iter. 7: Coupled cluster CC2 energy : -107.3672732063774617 Iter. 8: Coupled cluster CC2 energy : -107.3672701703820280 Iter. 9: Coupled cluster CC2 energy : -107.3672699593919049 Iter. 10: Coupled cluster CC2 energy : -107.3672696968635023 Iter. 11: Coupled cluster CC2 energy : -107.3672695633864009 Iter. 12: Coupled cluster CC2 energy : -107.3672696274703213 Iter. 13: Coupled cluster CC2 energy : -107.3672696416422667 Iter. 14: Coupled cluster CC2 energy : -107.3672696148360615 Iter. 15: Coupled cluster CC2 energy : -107.3672696136191291 CC2 energy converged to within 0.10D-07 is -107.367269613619 Final 2-norm of the CC vector function: 1.84601523D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total MP2 energy: -107.3626203897 Total CC2 energy: -107.3672696136 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2125483857 5.7837357872 2 0.2621249921 7.1327838705 3 0.2667503501 7.2586462660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.154721227893916 @@ 1 2 -107.105144621541754 @@ 1 3 -107.100519263473572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5864 % Double Excitation Contribution : 8.4136 % ||T1||/||T2|| : 3.2993 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 | | 0.834446 | | 1 1 | 2 4 | 170 | | -0.409501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.060617 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.075211 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063011 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.075211 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191402 Printed all double excitations greater than 0.058012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8314 % Double Excitation Contribution : 8.1686 % ||T1||/||T2|| : 3.3529 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 | | 0.569123 | | 2 2 | 2 1 | 226 | | -0.325403 | | 3 3 | 1 1 | 256 | | -0.569123 | | 3 3 | 2 1 | 257 | | 0.325403 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065506 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.065506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.191657 Printed all double excitations greater than 0.057162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6917 % Double Excitation Contribution : 9.3083 % ||T1||/||T2|| : 3.1214 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 | | 0.589478 | | 2 2 | 2 1 | 226 | | -0.300392 | | 3 3 | 1 1 | 256 | | 0.589478 | | 3 3 | 2 1 | 257 | | -0.300392 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.066656 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.190464 Printed all double excitations greater than 0.061019 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2114725319 5.7544603164 2 0.2581386203 7.0243091769 3 0.2611759128 7.1069581086 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.155797081682934 @@ 1 2 -107.109130993300525 @@ 1 3 -107.106093700856846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6929 % Double Excitation Contribution (+/-): 1.1998 % / 2.1074 % ||T1||/||T2|| : 5.4072 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 | | 0.850028 | | 1 1 | 2 4 | 170 | | -0.424407 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.038224 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.038224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1760 % Double Excitation Contribution (+/-): 1.1394 % / 1.6846 % ||T1||/||T2|| : 5.8660 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 | | 0.566843 | | 2 2 | 2 1 | 226 | | -0.344090 | | 3 3 | 1 1 | 256 | | 0.566843 | | 3 3 | 2 1 | 257 | | -0.344090 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007737 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008437 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007001 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008144 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007599 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009360 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009752 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008492 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008946 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.008299 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009005 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011983 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.012498 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007139 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007466 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016673 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017702 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009081 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009631 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010016 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010484 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006889 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006807 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.012045 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.012969 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007175 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007694 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014276 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015108 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008477 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008917 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.006734 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007077 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007737 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008437 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007001 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008144 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.007599 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009360 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009752 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008492 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008946 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008299 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009005 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011983 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012498 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007139 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007466 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016673 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017702 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009081 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009631 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010016 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010484 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006889 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006807 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012045 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012969 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007175 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007694 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014276 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015108 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008477 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008917 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006734 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007077 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010785 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.026774 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012344 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023837 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017530 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011650 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008068 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007381 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012419 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013751 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009304 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007081 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025357 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022292 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009358 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025895 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023245 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012804 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010656 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019098 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020756 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013837 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.015284 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008922 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010075 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007199 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022292 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009358 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017800 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015358 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.010755 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009535 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010924 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011907 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006997 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008030 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025895 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023245 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015358 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.010755 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009278 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012804 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010656 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009535 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019098 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020756 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010924 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011907 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.013837 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015284 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006997 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008030 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008922 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010075 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007199 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010785 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026774 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012344 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023837 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017530 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011650 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008068 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007381 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012419 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013751 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009304 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.006722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0305 % Double Excitation Contribution (+/-): 0.8913 % / 2.0782 % ||T1||/||T2|| : 5.7163 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 | | -0.579319 | | 2 2 | 2 1 | 226 | | 0.337020 | | 3 3 | 1 1 | 256 | | 0.579319 | | 3 3 | 2 1 | 257 | | -0.337020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007913 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008686 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | -0.007179 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.008350 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009378 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.010218 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008620 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009280 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008497 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009360 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.012127 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012976 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.007555 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017015 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018272 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008822 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009593 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010205 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010795 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | -0.006997 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012327 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013330 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007024 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007616 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014627 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015502 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008324 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008793 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006916 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007238 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007913 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008686 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007179 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008350 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009378 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010218 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008620 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009280 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008497 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009360 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012127 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012976 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007555 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017015 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018272 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008822 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009593 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010205 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010795 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006997 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012327 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013330 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007024 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007616 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014627 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015502 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008324 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008793 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006916 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007238 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.011431 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027932 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012841 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024558 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.017999 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011951 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008255 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007556 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012605 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013681 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.009162 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.006994 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.028372 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.009252 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024717 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022651 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.028694 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010321 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.014205 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020049 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021101 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014608 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.015315 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009589 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009931 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006998 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006948 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.009252 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024717 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019393 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010213 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.016377 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010326 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011211 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011569 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007298 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.007451 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022651 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.028694 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010213 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.016377 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.009463 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010321 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014205 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010326 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020049 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021101 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011211 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011569 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014608 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.015315 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007298 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007451 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009589 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009931 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006998 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006948 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011431 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027932 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012841 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024558 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017999 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011951 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008255 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007556 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012605 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013681 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009162 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.006893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988502279 5.4109899529 2 0.2766377465 7.5276960071 3 0.2800257114 7.6198872217 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.168419385671982 @@ 2 2 -107.090631867113757 @@ 2 3 -107.087243902213956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4072 % Double Excitation Contribution : 8.5928 % ||T1||/||T2|| : 3.2615 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 | | 0.832781 | | 1 2 | 2 1 | 126 | | -0.408837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061924 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086701 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070172 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.074956 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.058627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution : 8.2696 % ||T1||/||T2|| : 3.3305 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 | | 0.800711 | | 2 1 | 2 4 | 95 | | -0.466192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.059243 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073622 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060164 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075161 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6807 % Double Excitation Contribution : 8.3193 % ||T1||/||T2|| : 3.3197 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 | | -0.381570 | | 1 2 | 3 1 | 127 | | -0.756863 | | 1 2 | 4 1 | 128 | | -0.299559 | | 1 2 | 7 1 | 131 | | 0.244440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.081037 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.063258 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.069593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191500 Printed all double excitations greater than 0.057686 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1984730068 5.4007252445 2 0.2758095354 7.5051592373 3 0.2779731963 7.5640354450 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.168796606777860 @@ 2 2 -107.091460078190465 @@ 2 3 -107.089296417305178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8279 % Double Excitation Contribution (+/-): 1.0171 % / 2.1550 % ||T1||/||T2|| : 5.5249 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 | | 0.851768 | | 1 2 | 2 1 | 126 | | -0.424514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043356 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035823 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8399 % Double Excitation Contribution (+/-): 1.0789 % / 2.0812 % ||T1||/||T2|| : 5.5358 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 | | 0.810965 | | 2 1 | 2 4 | 95 | | -0.481524 | | 2 1 | 3 4 | 96 | | 0.197810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037208 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9057 % Double Excitation Contribution (+/-): 0.9987 % / 2.0956 % ||T1||/||T2|| : 5.5962 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 | | -0.214320 | | 1 2 | 2 1 | 126 | | -0.387077 | | 1 2 | 3 1 | 127 | | -0.754780 | | 1 2 | 4 1 | 128 | | -0.319302 | | 1 2 | 7 1 | 131 | | 0.272235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988502279 5.4109899529 2 0.2766377465 7.5276960071 3 0.2800257114 7.6198872217 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.168419385671982 @@ 3 2 -107.090631867113757 @@ 3 3 -107.087243902213956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4072 % Double Excitation Contribution : 8.5928 % ||T1||/||T2|| : 3.2615 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 | | 0.832781 | | 1 3 | 2 1 | 142 | | -0.408837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.074956 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061653 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061924 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086701 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.058627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution : 8.2696 % ||T1||/||T2|| : 3.3305 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 | | 0.800711 | | 3 1 | 2 4 | 95 | | -0.466192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.059243 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075161 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060691 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.073622 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6807 % Double Excitation Contribution : 8.3193 % ||T1||/||T2|| : 3.3197 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 | | -0.381570 | | 1 3 | 3 1 | 143 | | -0.756863 | | 1 3 | 4 1 | 144 | | -0.299559 | | 1 3 | 7 1 | 147 | | 0.244440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.069593 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.081037 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.063258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191500 Printed all double excitations greater than 0.057686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1984730068 5.4007252445 2 0.2758095354 7.5051592373 3 0.2779731963 7.5640354450 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.168796606777846 @@ 3 2 -107.091460078190465 @@ 3 3 -107.089296417305150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8279 % Double Excitation Contribution (+/-): 1.0171 % / 2.1550 % ||T1||/||T2|| : 5.5249 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 | | 0.851768 | | 1 3 | 2 1 | 142 | | -0.424514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.038283 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043356 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8399 % Double Excitation Contribution (+/-): 1.0789 % / 2.0812 % ||T1||/||T2|| : 5.5358 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 | | 0.810965 | | 3 1 | 2 4 | 95 | | -0.481524 | | 3 1 | 3 4 | 96 | | 0.197810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037413 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9057 % Double Excitation Contribution (+/-): 0.9987 % / 2.0956 % ||T1||/||T2|| : 5.5962 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 | | -0.214320 | | 1 3 | 2 1 | 142 | | -0.387077 | | 1 3 | 3 1 | 143 | | -0.754780 | | 1 3 | 4 1 | 144 | | -0.319302 | | 1 3 | 7 1 | 147 | | 0.272235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2621252172 7.1327899956 2 0.2633475796 7.1660521698 3 0.3285303138 8.9397645930 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.105144396445709 @@ 4 2 -107.103922033998202 @@ 4 3 -107.038739299834361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5054 % Double Excitation Contribution : 8.4946 % ||T1||/||T2|| : 3.2821 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 | | 0.568123 | | 2 3 | 2 1 | 97 | | -0.324833 | | 3 2 | 1 1 | 65 | | 0.568103 | | 3 2 | 2 1 | 66 | | -0.324820 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.060156 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.060158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.191317 Printed all double excitations greater than 0.058291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7625 % Double Excitation Contribution : 8.2375 % ||T1||/||T2|| : 3.3376 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 | | -0.571234 | | 2 3 | 2 1 | 97 | | 0.322358 | | 3 2 | 1 1 | 65 | | 0.571434 | | 3 2 | 2 1 | 66 | | -0.322472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059822 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.191585 Printed all double excitations greater than 0.057402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1746 % Double Excitation Contribution : 8.8254 % ||T1||/||T2|| : 3.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.345370 | | 2 3 | 2 1 | 97 | | 0.550893 | | 3 2 | 1 1 | 65 | | 0.345548 | | 3 2 | 2 1 | 66 | | 0.551184 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023029 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022896 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.040519 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016247 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.030737 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024059 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.014435 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020495 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019487 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035754 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013461 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.026988 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021358 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012443 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013035 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029836 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.013933 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029067 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040562 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.057382 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029382 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046254 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.033304 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022583 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.012157 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015308 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014032 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012327 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011923 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.013905 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015715 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024138 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012026 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016479 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019203 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020491 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019475 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.035731 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013453 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.026978 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021347 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012436 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012687 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019517 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017744 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017277 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.025033 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034660 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021331 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012642 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025862 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029820 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.013926 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022570 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.012150 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015300 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014025 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012785 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011931 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013913 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015722 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024147 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012030 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016487 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019215 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.016486 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012083 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.015945 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025774 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036644 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050667 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026463 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040927 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.029019 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019756 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.013821 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012481 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023025 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022880 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.040492 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.016237 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.030726 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024046 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.014427 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025764 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036625 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050638 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026448 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040904 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.029003 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012691 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019527 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017754 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.017287 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.025047 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034679 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021343 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012649 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025877 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012302 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013792 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012867 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012777 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013027 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.016477 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012077 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.015938 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019745 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.013814 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012475 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029054 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040544 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.057349 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029366 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046229 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.033286 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012324 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012300 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013788 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190971 Printed all double excitations greater than 0.011883 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611739356 7.1069043086 2 0.2631293845 7.1601147778 3 0.3282718909 8.9327325475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.106095677970899 @@ 4 2 -107.104140229148754 @@ 4 3 -107.038997722758538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0304 % Double Excitation Contribution (+/-): 0.8914 % / 2.0782 % ||T1||/||T2|| : 5.7162 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 | | 0.579300 | | 2 3 | 2 1 | 97 | | -0.337079 | | 3 2 | 1 1 | 65 | | 0.579293 | | 3 2 | 2 1 | 66 | | -0.337074 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007912 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008685 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007177 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008348 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015044 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019137 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030055 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014389 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024251 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017779 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011718 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007996 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007445 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013323 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009247 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017004 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022650 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026566 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010322 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012657 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020050 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021411 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014608 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015533 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009588 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010163 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.006997 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007205 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008326 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008795 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007044 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010119 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015386 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008578 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013364 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008961 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008619 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009279 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008497 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009360 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012127 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012977 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017017 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018274 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010205 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010796 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.006998 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012327 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013330 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014626 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015501 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.006914 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007237 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013324 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017004 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026566 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012657 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021412 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.015534 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010163 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007557 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008825 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009595 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007026 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007618 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008326 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008795 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009377 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010216 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008619 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009279 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008497 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009360 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012127 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012977 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017017 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018274 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010205 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010796 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006998 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012327 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013330 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014625 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015500 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009278 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010218 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013604 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007957 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011213 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011893 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007301 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007658 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007912 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008685 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | 0.007177 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008348 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007205 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015045 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019138 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030055 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014389 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024251 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017780 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011719 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009247 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009279 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013605 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007957 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011892 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007658 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.006914 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007237 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007557 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008825 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009595 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007026 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007618 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009377 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010216 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007997 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007445 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007045 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010119 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015386 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008578 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013364 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008961 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022650 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010218 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010322 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020050 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011213 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006997 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014608 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007301 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.006893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8979 % Double Excitation Contribution (+/-): 0.9208 % / 2.1813 % ||T1||/||T2|| : 5.5889 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 | | -0.586688 | | 2 3 | 2 1 | 97 | | 0.331385 | | 3 2 | 1 1 | 65 | | 0.586810 | | 3 2 | 2 1 | 66 | | -0.331450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008029 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008815 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007282 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008472 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.017340 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020517 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030961 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014870 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024697 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018071 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011912 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008117 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007559 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013843 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009684 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017567 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023492 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027162 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010690 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012919 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020663 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021661 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014904 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015731 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009793 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010278 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007165 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007264 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008214 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008674 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009447 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011309 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015695 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008804 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013278 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008847 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008765 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009428 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008634 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009522 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012324 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013177 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017291 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018561 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010355 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010951 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007118 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012513 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013531 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014842 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015731 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007342 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013841 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017564 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027156 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012916 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021656 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015728 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010276 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007467 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008716 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009465 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007516 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008212 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008673 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009543 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010384 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008767 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009430 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008636 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009524 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012327 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013180 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017295 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018566 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010357 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010953 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007119 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012515 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013533 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014845 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015734 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009669 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010436 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013607 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008126 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011428 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011638 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007218 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007490 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008028 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008814 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | -0.007280 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008470 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007263 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.017338 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020514 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030954 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014867 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024692 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018067 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011909 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009682 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009666 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013604 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008125 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011637 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007488 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007344 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007468 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008717 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009466 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007517 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009541 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010382 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008116 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007558 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009445 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011307 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015691 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008803 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013276 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008845 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023487 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010434 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010687 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020659 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011427 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007164 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.014901 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007216 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.007045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6320 % Double Excitation Contribution (+/-): 1.0793 % / 2.2887 % ||T1||/||T2|| : 5.3564 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 | | 0.362780 | | 2 3 | 2 1 | 97 | | 0.561596 | | 3 2 | 1 1 | 65 | | 0.362591 | | 3 2 | 2 1 | 66 | | 0.561303 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010662 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014264 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021380 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009224 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016169 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012602 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007586 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009335 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023363 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012483 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018029 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018880 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009956 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007770 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013161 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014201 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010372 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011185 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014300 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015170 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016355 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017821 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028970 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013961 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023478 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016954 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011451 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007833 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007947 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008281 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011869 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012683 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008015 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008672 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009491 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010102 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009337 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012489 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018889 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007773 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014210 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011192 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009059 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009917 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008039 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009024 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008045 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008793 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011671 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012726 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.016341 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017636 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010189 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010848 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.012102 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013160 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014308 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015178 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011457 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007838 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007943 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008277 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011862 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012675 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008010 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008666 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009486 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010096 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | 0.007621 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.008384 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.008108 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014677 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015824 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022782 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025551 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007398 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012474 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019235 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020768 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013740 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014769 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.009324 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010011 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010665 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014270 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021390 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009228 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016179 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012609 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007590 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023377 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014687 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015835 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025567 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012480 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020775 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014776 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009053 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009911 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008034 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009018 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008041 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008789 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011666 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012721 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.016336 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017631 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010186 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010844 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.012097 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013154 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | 0.007626 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.008389 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.008114 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010016 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016365 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017836 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028987 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013968 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023485 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016962 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018039 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022795 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009962 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007401 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013169 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019242 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010378 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013747 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.009329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.007341 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 : -107.3672696136191291 Iter. 1: Coupled cluster CCSD energy : -107.3559114599678281 Iter. 2: Coupled cluster CCSD energy : -107.3599362193513542 Iter. 3: Coupled cluster CCSD energy : -107.3622459943209151 Iter. 4: Coupled cluster CCSD energy : -107.3620408951574774 Iter. 5: Coupled cluster CCSD energy : -107.3619452796834537 Iter. 6: Coupled cluster CCSD energy : -107.3619235372411964 Iter. 7: Coupled cluster CCSD energy : -107.3619136462567951 Iter. 8: Coupled cluster CCSD energy : -107.3619086148161159 Iter. 9: Coupled cluster CCSD energy : -107.3619093381974778 Iter. 10: Coupled cluster CCSD energy : -107.3619093613841784 Iter. 11: Coupled cluster CCSD energy : -107.3619094809914998 Iter. 12: Coupled cluster CCSD energy : -107.3619095279280486 Iter. 13: Coupled cluster CCSD energy : -107.3619095063096296 Iter. 14: Coupled cluster CCSD energy : -107.3619094798840621 Iter. 15: Coupled cluster CCSD energy : -107.3619094732569721 CCSD energy converged to within 0.10D-07 is -107.361909473257 Final 2-norm of the CC vector function: 1.44649587D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3672696136 Total CCSD energy: -107.3619094733 +--------------------------------------------+ ! 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 0.2538733143 6.9082442969 2 0.2963127645 8.0630804823 3 0.3114404545 8.4747258662 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.108036158925330 @@ 1 2 -107.065596708713500 @@ 1 3 -107.050469018747023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2423 % Double Excitation Contribution : 4.7577 % ||T1||/||T2|| : 4.4742 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 | | 0.825530 | | 1 1 | 2 4 | 170 | | -0.444421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.045653 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.047270 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.043761 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.045319 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.043761 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.045319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1385 % Double Excitation Contribution : 4.8615 % ||T1||/||T2|| : 4.4238 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 | | 0.539980 | | 2 2 | 2 1 | 226 | | -0.364210 | | 3 3 | 1 1 | 256 | | -0.539980 | | 3 3 | 2 1 | 257 | | 0.364210 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010319 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009064 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013549 | | 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.008906 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.009949 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.013162 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.010637 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010164 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.009661 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.015527 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.011302 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.023311 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.015268 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.014688 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.011470 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009531 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.018596 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012860 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022724 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015724 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011203 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010319 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009064 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013549 | | 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.008906 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.009949 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.013162 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.010637 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010164 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.009661 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015527 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.011302 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.023311 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015268 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.014688 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.011470 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009531 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018596 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012860 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022724 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015724 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011203 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016124 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032593 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042167 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.022500 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038856 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.029036 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.020567 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011563 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015047 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013641 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010815 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.015178 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.031691 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.019296 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027455 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.018059 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.014539 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010760 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.012351 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.013904 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015414 | | 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.009245 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010453 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.025152 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.012036 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028151 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.022048 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.015023 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011329 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010288 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.013844 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018489 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.013262 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010263 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.025152 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.013844 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.012036 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028151 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018489 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022048 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.013262 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.015023 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.010263 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011329 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010288 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016124 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.032593 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.042167 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.022500 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.038856 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.029036 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.020567 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011563 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015047 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013641 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.010815 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.015178 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.031691 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.019296 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027455 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.018059 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.014539 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010760 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.012351 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.013904 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015414 | | 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.009245 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010453 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010772 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010827 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010827 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.008820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0025 % Double Excitation Contribution : 4.9975 % ||T1||/||T2|| : 4.3601 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 | | 0.592546 | | 2 2 | 2 1 | 226 | | -0.319426 | | 3 3 | 1 1 | 256 | | 0.592546 | | 3 3 | 2 1 | 257 | | -0.319426 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011114 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009860 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.014640 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010765 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.014316 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.010694 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010441 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.009981 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.016026 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024664 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012091 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.015360 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.009200 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010565 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019894 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.010570 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024437 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013097 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012198 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011114 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009860 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014640 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010765 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.014316 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.010694 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.010441 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.009981 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.016026 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024664 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012091 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.015360 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009200 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010565 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.019894 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.010570 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024437 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013097 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012198 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017549 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032963 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042891 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.022629 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.040826 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.031492 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.021984 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012477 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016191 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015074 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011913 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013138 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024850 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.015396 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022061 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.015185 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012058 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009069 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028442 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026410 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033810 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.017675 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.031306 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.024103 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.016380 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009162 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012125 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011346 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009450 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026410 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020954 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019031 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012117 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016586 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.011180 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.033810 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019031 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.008967 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.017675 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012117 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.031306 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016586 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.024103 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.011180 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.016380 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.009162 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012125 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011346 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.009450 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017549 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032963 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.042891 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.022629 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.040826 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.031492 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.021984 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012477 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016191 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015074 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011913 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013138 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.024850 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.015396 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022061 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.015185 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012058 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009069 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011770 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011770 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011770 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.008942 -------------------------- 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 0.2507417553 6.8230302405 2 0.2881789694 7.8417486580 3 0.2933723359 7.9830673496 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.111167717974496 @@ 1 2 -107.073730503842157 @@ 1 3 -107.068537137326231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3512 % Double Excitation Contribution (+/-): 0.4831 % / 1.1656 % ||T1||/||T2|| : 7.7235 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 | | 0.822136 | | 1 1 | 2 4 | 170 | | -0.455502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005332 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.006446 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006478 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006753 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.005810 | | 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005294 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007837 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006798 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010907 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005982 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006650 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.010362 | | 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005742 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007467 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.008867 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008307 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.009506 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.014656 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.007204 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.022078 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.005567 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.015012 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007959 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.018108 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023496 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | 0.005227 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011988 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005294 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006603 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.008191 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.011985 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.008644 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.010026 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.013118 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006757 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005749 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006099 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008496 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009745 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011456 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013310 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.018695 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.021879 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.010153 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.011822 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018728 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022644 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013211 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.016075 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009800 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011554 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005440 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.006257 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007629 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.009608 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006018 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006654 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005994 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008060 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.005332 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005991 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007401 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009870 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011957 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.005596 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.006761 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.010263 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.012623 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.006904 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.008563 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.005481 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.006504 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.005478 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005315 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006099 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008496 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009745 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011456 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013310 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.018695 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.021879 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.010153 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.011822 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018728 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022644 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013211 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.016075 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009800 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011554 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005440 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.006257 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007629 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.009608 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006018 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006654 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005994 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008060 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.005332 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005991 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007401 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009870 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011957 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.005596 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.006761 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.010263 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.012623 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.006904 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.008563 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.005481 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.006504 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.005478 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.005136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5346 % Double Excitation Contribution (+/-): 0.5161 % / 0.9493 % ||T1||/||T2|| : 8.2000 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 | | 0.518118 | | 2 2 | 2 1 | 226 | | -0.376472 | | 2 2 | 3 1 | 227 | | 0.220582 | | 3 3 | 1 1 | 256 | | 0.518118 | | 3 3 | 2 1 | 257 | | -0.376472 | | 3 3 | 3 1 | 258 | | 0.220582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.004986 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006387 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006267 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005072 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.004924 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006676 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007369 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005225 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005716 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009658 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011106 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006805 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007821 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006231 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007022 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005364 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.005856 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.007504 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.008894 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005675 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006614 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009248 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010885 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007008 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008105 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005391 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.004986 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006387 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006267 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005072 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.004924 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006676 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007369 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.005225 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005716 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009658 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011106 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006805 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007821 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006231 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007022 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005364 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005856 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007504 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008894 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005675 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006614 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009248 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010885 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007008 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008105 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005391 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014410 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007033 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017051 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013635 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.009455 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005438 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007138 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006508 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005256 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008342 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011888 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009029 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006854 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005467 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005467 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005307 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010982 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011227 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014231 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011498 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007498 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.005536 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012264 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013207 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008940 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010440 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006104 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007115 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005394 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004902 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011227 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010958 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011360 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006617 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007055 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009380 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009192 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005800 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006732 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005178 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014231 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011498 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011360 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006617 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009695 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005184 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005955 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007498 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.005536 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007055 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005184 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012264 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013207 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009380 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009192 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005955 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008940 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010440 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005800 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006732 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006104 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007115 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005178 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005394 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004902 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014410 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007033 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017051 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013635 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009455 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005438 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007138 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006508 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005256 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008342 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011888 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009029 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006854 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005467 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005467 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005307 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005187 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005187 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005187 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.004842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.3674 % / 1.1792 % ||T1||/||T2|| : 7.9785 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 | | -0.537694 | | 2 2 | 2 1 | 226 | | 0.374235 | | 2 2 | 3 1 | 227 | | -0.199257 | | 3 3 | 1 1 | 256 | | 0.537694 | | 3 3 | 2 1 | 257 | | -0.374235 | | 3 3 | 3 1 | 258 | | 0.199257 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005134 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005068 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006748 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006560 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.005344 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005095 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006655 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007785 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.005889 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.009795 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.011657 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006481 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.007929 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006281 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007363 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005107 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005957 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007662 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009297 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005478 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006665 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009454 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011360 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006778 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008147 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005600 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005134 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.005068 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006748 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006560 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005344 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005095 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006655 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007785 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005889 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009795 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011657 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006481 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007929 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006281 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007363 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005107 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005957 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007662 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009297 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005478 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006665 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009454 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011360 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006778 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008147 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005600 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.005142 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.015385 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007472 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017914 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.014246 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.009878 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005671 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007435 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006779 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005451 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008687 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012067 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.009063 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.006895 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005479 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005169 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013069 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013245 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.010648 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016914 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.005063 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008971 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011771 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015082 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.009070 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011148 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.006117 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.007735 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005677 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.005124 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013245 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.012592 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005952 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012995 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008044 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008002 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011005 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.005457 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.007019 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.005671 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.010648 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.016914 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005952 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012995 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010470 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.005760 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006450 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.005063 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008971 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008044 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.005760 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011771 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015082 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008002 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011005 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006450 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009070 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011148 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005457 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007019 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006117 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007735 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005671 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005677 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.005124 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005142 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015385 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007472 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017914 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014246 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.009878 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005671 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007435 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006779 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005451 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008687 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012067 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009063 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006895 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005479 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005169 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005390 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005333 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005333 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004975 ******************************************************************************* -------------------------- 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 0.2368089927 6.4439004854 2 0.3142643640 8.5515683523 3 0.3171635085 8.6304580873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.125100480531870 @@ 2 2 -107.047645109256848 @@ 2 3 -107.044745964753858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0553 % Double Excitation Contribution : 4.9447 % ||T1||/||T2|| : 4.3845 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 | | 0.826088 | | 1 2 | 2 1 | 126 | | -0.440815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.056018 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.057693 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.044916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2697 % Double Excitation Contribution : 4.7303 % ||T1||/||T2|| : 4.4878 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 | | 0.751332 | | 2 1 | 2 4 | 95 | | -0.521471 | | 2 1 | 3 4 | 96 | | 0.248538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010483 | | 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009611 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.014580 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012232 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | 0.020119 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.011575 | | 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018703 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013610 | | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.010513 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.018066 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.017902 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.017204 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.026746 | | 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | 0.013379 | | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.041397 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.010399 | | 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.025730 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.017941 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.023778 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.040221 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.020171 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.040720 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.030389 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.020415 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.010995 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.016711 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012433 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.014267 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.013812 | | 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.012957 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.010205 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.020250 | | 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | -0.010795 | | 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.028517 | | 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.020253 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023198 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029895 | | 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015130 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015643 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019723 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.028843 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.016816 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.029530 | | 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.019044 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.015061 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012648 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.010089 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012416 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.017112 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027206 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.015428 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028413 | | 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.018939 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.014554 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012228 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009961 | | 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013406 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009883 | | 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012884 | | 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009725 | | 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009047 | | 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011468 | | 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.009713 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.010669 | | 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.009903 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010979 | | 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008995 | | 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.009144 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.010956 | | 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008983 | | 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.009126 | | 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.015997 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032606 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042090 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.010003 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021127 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.009980 | | 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | -0.011746 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.020386 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.025741 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.041628 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.021133 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.041634 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.030626 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.020769 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.011144 | | 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | -0.009929 | | 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | -0.008707 | | 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | -0.013642 | | 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | -0.012858 | | 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | -0.009234 | | 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011248 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011517 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.015272 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014378 | | 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.009590 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.017010 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012494 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.014376 | | 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.012487 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012701 | | 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.009118 | | 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.008975 | | 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | 0.010108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.008700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1921 % Double Excitation Contribution : 4.8079 % ||T1||/||T2|| : 4.4496 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 | | -0.226169 | | 1 2 | 2 1 | 126 | | -0.336174 | | 1 2 | 3 1 | 127 | | -0.748978 | | 1 2 | 4 1 | 128 | | -0.320875 | | 1 2 | 7 1 | 131 | | 0.295619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.051283 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.051349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043854 ******************************************************************************* -------------------------- 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 0.2344605021 6.3799948044 2 0.3118454197 8.4857455304 3 0.3134048828 8.5281806782 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.127448971169017 @@ 2 2 -107.050064053525318 @@ 2 3 -107.048504590492129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3537 % Double Excitation Contribution (+/-): 0.4235 % / 1.2228 % ||T1||/||T2|| : 7.7294 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 | | 0.826306 | | 1 2 | 2 1 | 126 | | -0.456122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027356 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4135 % Double Excitation Contribution (+/-): 0.4280 % / 1.1585 % ||T1||/||T2|| : 7.8760 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 | | 0.732193 | | 2 1 | 2 4 | 95 | | -0.526875 | | 2 1 | 3 4 | 96 | | 0.258973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005054 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007116 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005977 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005838 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009807 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005641 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005655 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005963 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009118 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006632 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008386 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.008524 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.008498 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012761 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006385 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020049 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.005099 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.012456 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007647 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008786 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010115 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011645 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.016912 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019663 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.008531 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.009883 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016502 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019900 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012351 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.014816 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.008450 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.009975 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005371 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006471 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008162 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005542 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006064 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005141 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006953 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006000 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006062 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.005525 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009528 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | 0.005077 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014075 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009919 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011604 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015040 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007698 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005087 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008059 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008842 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013524 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007822 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011573 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014549 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.007831 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.009553 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.006271 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.007459 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005259 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006310 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005056 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005441 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006329 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007530 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008720 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011769 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013847 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.006842 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007854 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011975 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014444 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.007795 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.009615 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.006300 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.007396 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005038 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006208 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005048 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006775 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005206 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006843 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005865 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005359 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005370 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005208 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.005245 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005369 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005358 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007807 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015877 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020527 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010340 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.005745 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007915 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.011130 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014696 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019543 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.006665 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.009771 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.016201 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.020017 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.012491 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.014852 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.008420 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.010009 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005379 | | 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | 0.005042 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006905 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.006508 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006103 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006821 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006553 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008230 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005639 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006062 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005214 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006962 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005404 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006673 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005434 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.005038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.4051 % / 1.1856 % ||T1||/||T2|| : 7.8653 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 | | -0.257892 | | 1 2 | 2 1 | 126 | | -0.320911 | | 1 2 | 3 1 | 127 | | -0.723038 | | 1 2 | 4 1 | 128 | | -0.334422 | | 1 2 | 7 1 | 131 | | 0.323747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005306 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009212 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.009170 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.006789 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006734 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.006943 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.006184 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.006928 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.005077 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | -0.007172 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.005269 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.006468 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | 0.005937 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.010116 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.010525 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | 0.009109 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | -0.005695 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | 0.006779 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005938 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | 0.009131 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006578 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | 0.008910 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.010261 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013789 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.023965 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.011873 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.024464 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.020127 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.013243 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007564 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009522 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.009630 | | 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | 0.007159 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007296 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008587 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.009587 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.011149 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.016429 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.019626 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.007775 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.009235 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.015805 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.019172 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.013208 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.015892 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008037 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009997 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005602 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.005729 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007163 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | 0.006040 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | -0.007376 | | 2 1 1 1 | 18 18 2 4 | 49 186 | (-) 36309 | 0.005705 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.006730 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.007035 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | -0.005717 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | -0.007092 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006653 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010151 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.006014 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | 0.011162 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008343 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.006176 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005442 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006422 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.008988 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.005484 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.007118 | | 2 1 1 1 | 31 23 4 4 | 124 191 | (-) 37364 | 0.005129 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.005328 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008410 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.005736 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.008082 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.006058 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007824 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.008666 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | -0.005790 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.013285 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005622 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.005053 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | 0.006808 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | -0.006302 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.005244 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.012452 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | -0.005830 | | 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | 0.006188 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.006014 | | 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | 0.007190 | | 1 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005206 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005527 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005696 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | 0.006606 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.008782 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.006602 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.008495 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | -0.006049 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | 0.007369 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.006948 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | 0.006637 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.007089 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.009896 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.015920 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.008921 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | -0.007673 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.012436 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.015069 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.007345 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005839 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | -0.007133 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | 0.009254 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (+) 36586 | -0.005045 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006530 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | 0.006251 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005360 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008927 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.009712 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009089 | | 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.005349 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.007499 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.010159 | | 2 2 1 2 | 8 12 4 1 | 101 236 | (-) 46161 | 0.005165 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.007190 | | 1 3 2 3 | 39 23 1 1 | 163 278 | (-) 54455 | 0.005165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 ******************************************************************************* -------------------------- 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 0.2368089927 6.4439004854 2 0.3142643640 8.5515683523 3 0.3171635085 8.6304580873 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.125100480531898 @@ 3 2 -107.047645109256848 @@ 3 3 -107.044745964753886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0553 % Double Excitation Contribution : 4.9447 % ||T1||/||T2|| : 4.3845 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 | | 0.826088 | | 1 3 | 2 1 | 142 | | -0.440815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.044916 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.056018 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.057693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2697 % Double Excitation Contribution : 4.7303 % ||T1||/||T2|| : 4.4878 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 | | 0.751332 | | 3 1 | 2 4 | 95 | | -0.521471 | | 3 1 | 3 4 | 96 | | 0.248538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010483 | | 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009611 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | 0.014580 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012232 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | 0.020119 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.011575 | | 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018703 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013610 | | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.010513 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.018066 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | 0.017902 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.017204 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.026746 | | 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | 0.013379 | | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.041397 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.010399 | | 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.025730 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.020386 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.025741 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041628 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.021133 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.041634 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.030626 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.020769 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011144 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017010 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012494 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.014376 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.013812 | | 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | -0.012957 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.010205 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.020250 | | 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | -0.010795 | | 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.028517 | | 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.020253 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.023198 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029895 | | 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015130 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012416 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.017112 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027206 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.015428 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028413 | | 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.018939 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.014554 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012228 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009961 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015643 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019723 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.028843 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.016816 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.029530 | | 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.019044 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.015061 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012648 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.010089 | | 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013406 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009883 | | 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012884 | | 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009725 | | 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009047 | | 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011468 | | 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.009903 | | 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.009713 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.010669 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010956 | | 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008983 | | 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.015997 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.032606 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042090 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.010003 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021127 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.009980 | | 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.009126 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.010979 | | 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008995 | | 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.009144 | | 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | -0.011746 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.017941 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.023778 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.040221 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.020171 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.040720 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.030389 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.020415 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.010995 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.016711 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012433 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.014267 | | 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | -0.009929 | | 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | -0.008707 | | 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | -0.013642 | | 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | -0.012858 | | 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | -0.009234 | | 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.012487 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012701 | | 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.009118 | | 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011248 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011517 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.015272 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014378 | | 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.009590 | | 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.008975 | | 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | 0.010108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.008700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1921 % Double Excitation Contribution : 4.8079 % ||T1||/||T2|| : 4.4496 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 | | -0.226169 | | 1 3 | 2 1 | 142 | | -0.336174 | | 1 3 | 3 1 | 143 | | -0.748978 | | 1 3 | 4 1 | 144 | | -0.320875 | | 1 3 | 7 1 | 147 | | 0.295619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.051283 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.051349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043854 ******************************************************************************* -------------------------- 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 0.2344605021 6.3799948044 2 0.3118454197 8.4857455304 3 0.3134048828 8.5281806782 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.127448971169059 @@ 3 2 -107.050064053525318 @@ 3 3 -107.048504590492158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3537 % Double Excitation Contribution (+/-): 0.4235 % / 1.2228 % ||T1||/||T2|| : 7.7294 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 | | 0.826306 | | 1 3 | 2 1 | 142 | | -0.456122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027356 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4135 % Double Excitation Contribution (+/-): 0.4280 % / 1.1585 % ||T1||/||T2|| : 7.8760 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 | | 0.732193 | | 3 1 | 2 4 | 95 | | -0.526875 | | 3 1 | 3 4 | 96 | | 0.258973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005054 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007116 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005977 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005838 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009807 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005641 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005655 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005963 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009118 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006632 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008386 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.008524 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.008498 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012761 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.006385 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020049 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.005099 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.012456 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007915 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011130 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014696 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019543 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.006665 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.009771 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016201 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020017 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012491 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.014852 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.008420 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.010009 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005379 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006553 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008230 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005639 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006062 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005214 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006962 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006000 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.006062 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.005525 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009528 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | 0.005077 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014075 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009919 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011604 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015040 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007698 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006329 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008720 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013847 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007854 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014444 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.009615 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.007396 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006208 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005048 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005087 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008059 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008842 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013524 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007822 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011573 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014549 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.007831 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.009553 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.006271 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.007459 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005259 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006310 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005056 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.006775 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005206 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006843 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005865 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005370 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005359 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005208 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.005245 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005358 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007807 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015877 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020527 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010340 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005369 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.005745 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008786 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011645 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019663 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.009883 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019900 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.014816 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.009975 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005371 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008162 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006064 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006953 | | 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | 0.005042 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006905 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.006508 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006673 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006755 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006103 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006821 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007647 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010115 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.016912 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.008531 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.016502 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.012351 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.008450 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006471 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005542 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005141 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005404 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005434 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005441 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007530 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011769 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.006842 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.011975 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.007795 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.006300 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.005038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.4051 % / 1.1856 % ||T1||/||T2|| : 7.8653 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 | | -0.257892 | | 1 3 | 2 1 | 142 | | -0.320911 | | 1 3 | 3 1 | 143 | | -0.723038 | | 1 3 | 4 1 | 144 | | -0.334422 | | 1 3 | 7 1 | 147 | | 0.323747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.007190 | | 3 1 1 1 | 23 29 1 4 | 23 197 | (-) 38439 | 0.005165 | | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005527 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005696 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.006943 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.006928 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.005077 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005306 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009212 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.009170 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.006789 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | 0.005937 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.010116 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.010525 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | 0.009109 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | -0.005695 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.006948 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | 0.006637 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.007089 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.009896 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.015920 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.008921 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | -0.007673 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.012436 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.015069 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.007345 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005839 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008587 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.011149 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.019626 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.009235 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.019172 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.015892 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009997 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005602 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007163 | | 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | -0.007376 | | 3 1 1 1 | 24 41 3 4 | 86 209 | (-) 40854 | 0.005705 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.010261 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013789 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.023965 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.011873 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.024464 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.020127 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.013243 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007564 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009522 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.009630 | | 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | 0.007159 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.006730 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.007035 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | -0.005717 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | -0.007092 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008343 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.006176 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.005484 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008410 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.008082 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007824 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005360 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008927 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.009712 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009089 | | 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.005349 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.008666 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | 0.006808 | | 4 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005206 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | -0.007172 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.005269 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.006468 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.008782 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.008495 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | 0.007369 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | 0.006779 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005938 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | 0.009131 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006578 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | 0.008910 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005442 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.008988 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | 0.009254 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006530 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006653 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010151 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.006014 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | 0.011162 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.007118 | | 1 1 3 1 | 52 46 1 4 | 192 214 | (-) 41940 | 0.005129 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | 0.006251 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | -0.005790 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.013285 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005622 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.005053 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.007499 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | -0.006302 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.010159 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.006014 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.005244 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.012452 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | -0.005830 | | 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | 0.006188 | | 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | -0.007190 | | 1 3 3 3 | 29 4 1 1 | 169 259 | (-) 50737 | -0.005165 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.009587 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.007775 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.006184 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.006602 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.015805 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | 0.007133 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.005736 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | 0.006049 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.013208 | | 4 1 1 2 | 14 38 2 1 | 30 162 | (+) 76372 | 0.005045 | | 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.006058 | | 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.005729 | | 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | -0.006040 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007296 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006734 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | -0.006606 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.016429 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006422 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.005328 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 ******************************************************************************* -------------------------- 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 0.2963138912 8.0631111393 2 0.2975506292 8.0967644929 3 0.3706407310 10.0856473352 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.065595582088022 @@ 4 2 -107.064358844065183 @@ 4 3 -106.991268742253482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0018 % Double Excitation Contribution : 4.9982 % ||T1||/||T2|| : 4.3597 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 | | 0.539597 | | 2 3 | 2 1 | 97 | | -0.363942 | | 3 2 | 1 1 | 65 | | 0.539596 | | 3 2 | 2 1 | 66 | | -0.363941 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010819 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010764 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010764 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010819 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010311 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009058 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013539 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009942 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013152 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017265 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022279 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036938 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.018979 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037321 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028786 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020145 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011440 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014860 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013608 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010809 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014965 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018856 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030333 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015533 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029640 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022262 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015419 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011496 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010302 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015713 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012608 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016104 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024889 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013948 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025393 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017918 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013888 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010533 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010156 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.009654 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015516 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023295 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014677 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009524 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018583 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022708 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011194 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014965 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018856 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030333 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.015533 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.029640 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022262 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015419 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011294 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015257 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.011462 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012851 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015713 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013888 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010534 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010416 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009169 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013162 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012396 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.009012 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010629 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010156 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.009654 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015516 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023294 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014677 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009524 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018583 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022708 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011393 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014231 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020615 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012092 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020519 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013381 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.010897 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009169 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013162 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012396 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009012 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010311 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009058 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013539 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009942 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013152 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011496 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010302 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017265 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022279 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.036938 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.018979 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037321 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.028786 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020145 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011393 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014231 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020615 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.012092 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020519 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.013382 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011194 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011294 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015257 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.011462 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012851 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011523 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010416 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.010629 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011440 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014860 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013608 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010809 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.010897 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012608 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016104 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024889 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.013948 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025393 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017918 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.194938 Printed all double excitations greater than 0.008943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2249 % Double Excitation Contribution : 4.7751 % ||T1||/||T2|| : 4.4657 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 | | -0.541915 | | 2 3 | 2 1 | 97 | | 0.362939 | | 3 2 | 1 1 | 65 | | 0.541915 | | 3 2 | 2 1 | 66 | | -0.362939 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010883 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010883 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010883 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010883 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010330 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009063 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013582 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009971 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013204 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014804 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020668 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036181 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.018460 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037136 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.028819 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020094 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011426 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014835 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013621 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010801 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014804 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018682 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030230 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015469 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029705 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022398 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015476 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011563 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010370 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.008774 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015692 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009080 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013774 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023558 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013169 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024881 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017741 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013681 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010393 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010196 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.009715 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015582 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.023405 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014742 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009576 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018673 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022814 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011247 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014804 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018682 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.030230 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015469 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029705 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022398 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015476 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.011272 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015231 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.011451 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012836 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015692 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013681 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010393 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010150 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010839 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011513 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010670 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.010196 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.009715 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015582 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023405 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014742 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009576 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018673 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022814 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.008856 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011066 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013774 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020244 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.011792 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020367 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.013406 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.010832 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010839 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011513 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010330 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009063 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013582 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009971 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013204 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011563 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010370 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.008774 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014804 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020668 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036181 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.018460 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037136 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028819 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.020094 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011066 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013774 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020244 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.011792 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020367 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013406 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011247 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011272 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015231 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.011451 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012836 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010839 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010150 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.010670 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011426 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014835 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013621 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010801 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.008856 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.010832 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009080 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013774 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023558 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013169 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024881 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017741 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.195167 Printed all double excitations greater than 0.008741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1769 % Double Excitation Contribution : 4.8231 % ||T1||/||T2|| : 4.4422 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 | | 0.408367 | | 2 3 | 2 1 | 97 | | 0.518156 | | 3 2 | 1 1 | 65 | | 0.408436 | | 3 2 | 2 1 | 66 | | 0.518244 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010375 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010350 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010348 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010373 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.010506 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010151 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012973 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.014396 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027852 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.012638 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.027915 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023394 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.014971 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010787 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011111 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011105 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010982 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022575 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.009377 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.021670 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018575 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.011169 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009862 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022146 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.010999 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013868 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022288 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034846 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.018843 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.035836 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.027276 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019519 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011087 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014431 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012981 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.010480 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.008814 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009927 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010868 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.010875 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018155 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009570 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009125 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013872 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016935 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011103 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010981 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022572 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009375 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.021666 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018572 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.011168 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010302 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.009762 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.008969 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015135 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022339 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014645 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.018159 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022142 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.010997 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019516 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011085 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014429 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012979 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.010478 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.010877 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018158 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.009571 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009127 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013874 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016938 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.012953 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009696 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012691 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010957 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019250 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.028307 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015740 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028456 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020900 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015057 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011233 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009808 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010505 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010149 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012971 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.014393 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027847 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.012636 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.027910 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023390 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.014969 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010955 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.019247 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028302 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.015738 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028451 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020897 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.010304 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.009764 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.008971 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.015138 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.022343 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014647 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.018162 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.009383 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012195 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013186 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.010785 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011109 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009860 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.012951 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009694 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012689 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015054 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011231 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009807 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013865 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022284 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034840 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018840 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.035830 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.027271 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.008813 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009925 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010866 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.009381 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012193 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.008785 ******************************************************************************* -------------------------- 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 0.2933709104 7.9830285581 2 0.2971769392 8.0865958720 3 0.3699694940 10.0673820482 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.068538562886246 @@ 4 2 -107.064732534016628 @@ 4 3 -106.991939979219566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.3674 % / 1.1793 % ||T1||/||T2|| : 7.9784 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 | | 0.537692 | | 2 3 | 2 1 | 97 | | -0.374236 | | 2 3 | 3 1 | 98 | | 0.199246 | | 3 2 | 1 1 | 65 | | 0.537692 | | 3 2 | 2 1 | 66 | | -0.374236 | | 3 2 | 3 1 | 67 | | 0.199246 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005333 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005390 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005390 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005333 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005133 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005069 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006748 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006560 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007259 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010145 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017848 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009112 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018429 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014327 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009991 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005691 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007401 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006777 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005404 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005809 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008240 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010648 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014452 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005064 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007330 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011773 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014567 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009071 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011066 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006117 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007621 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005710 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005126 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006778 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008147 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006915 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012019 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006650 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012814 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009214 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007061 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005407 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005095 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006655 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007785 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009795 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011657 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006281 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007363 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007663 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009298 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009454 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011361 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005600 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005809 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008240 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014452 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007330 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014567 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011066 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007621 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005889 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006481 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007930 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005107 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005957 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005477 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006665 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006778 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008147 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007061 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005407 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005194 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005850 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006425 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005023 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005343 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005095 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006655 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007785 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009795 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011657 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006281 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007363 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007663 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009298 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009454 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011361 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005676 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005952 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009665 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005624 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008002 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010261 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005457 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006869 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005505 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005850 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006425 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005023 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005133 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005069 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006748 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006560 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005710 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005126 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007259 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010145 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017848 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009112 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018429 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014327 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009991 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005676 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009665 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005624 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010261 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006869 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005600 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005889 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006481 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007930 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005107 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005957 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005477 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006665 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005194 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005343 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005691 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007401 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006777 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005404 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005505 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006915 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012019 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006650 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012814 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009214 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010648 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005952 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005064 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011773 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008002 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009071 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005457 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3827 % Double Excitation Contribution (+/-): 0.3789 % / 1.2384 % ||T1||/||T2|| : 7.7994 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 | | -0.549906 | | 2 3 | 2 1 | 97 | | 0.369040 | | 3 2 | 1 1 | 65 | | 0.549906 | | 3 2 | 2 1 | 66 | | -0.369038 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005479 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005479 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005479 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005479 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005258 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005186 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006898 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006699 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008705 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011243 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018729 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009617 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018998 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014692 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010269 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005840 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007591 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006948 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005535 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006045 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008554 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011220 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014894 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005341 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007547 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012338 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014893 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009399 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011280 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006364 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007771 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005803 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005221 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006641 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007989 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006261 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007980 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012486 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006946 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012837 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009118 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007031 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005367 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005196 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006786 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007932 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009990 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011891 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.006389 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007492 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007806 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009480 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009632 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011580 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005707 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006045 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008554 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014894 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.007547 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014893 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011280 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007771 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.005785 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006352 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007776 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.005846 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005367 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006541 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006641 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007989 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007031 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005367 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006461 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006263 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005449 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005196 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006786 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007932 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009990 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011891 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006389 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007492 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007806 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009480 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009632 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011580 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005809 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006128 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009671 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005697 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008239 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010137 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005450 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006697 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005425 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006460 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006263 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005258 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005186 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006898 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006699 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005803 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005221 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008705 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011243 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018729 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.009617 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018998 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014692 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010269 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005809 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009671 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.005697 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010137 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006697 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005707 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005785 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006352 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007776 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005846 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005367 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006541 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.005449 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005840 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007591 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006948 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005535 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005425 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006261 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007980 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012486 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.006946 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012837 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009118 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011220 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006128 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005341 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012338 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008239 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009399 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005450 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.005087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3572 % Double Excitation Contribution (+/-): 0.4220 % / 1.2209 % ||T1||/||T2|| : 7.7376 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 | | 0.428662 | | 2 3 | 2 1 | 97 | | 0.513837 | | 3 2 | 1 1 | 65 | | 0.428916 | | 3 2 | 2 1 | 66 | | 0.514190 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005150 | | 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005146 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005510 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005324 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005800 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008884 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014715 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.007197 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.014785 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012237 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007913 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005684 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005824 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011215 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007402 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010784 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011960 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006412 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.005601 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009920 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.011536 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008208 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009699 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005931 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009132 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011019 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005472 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008241 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009266 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017137 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008601 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017593 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013555 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009600 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005476 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007137 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006430 | | 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.005208 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005323 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005702 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008149 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009497 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006004 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007270 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007397 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011954 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.005597 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.011529 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009693 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005928 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005138 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.006315 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.007549 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009254 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011120 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006169 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007292 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007399 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009033 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009126 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011012 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005468 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009593 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005472 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007132 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006425 | | 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.005205 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005705 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008153 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009502 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006007 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007274 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007380 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008880 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.006432 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006304 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007184 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007344 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011213 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013890 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.006934 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011181 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013913 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008509 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010408 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005866 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007383 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005540 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005506 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005321 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005796 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008879 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014706 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007193 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.014777 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012229 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007908 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011208 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007179 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007339 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013880 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006929 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013903 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010401 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005141 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006320 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007555 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009261 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011128 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006173 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007298 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007404 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009039 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006038 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006508 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005680 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005821 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.006427 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006299 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007378 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005536 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008237 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009259 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017126 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008595 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017580 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013546 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010778 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011204 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006409 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005320 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006034 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009914 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011173 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006504 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008202 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008502 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.005127 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 : -107.3619094732569721 Iter. 1: Coupled cluster CC3 energy : -107.3736800200459527 Iter. 2: Coupled cluster CC3 energy : -107.3729832002140370 Iter. 3: Coupled cluster CC3 energy : -107.3731049821399779 Iter. 4: Coupled cluster CC3 energy : -107.3732034125830381 Iter. 5: Coupled cluster CC3 energy : -107.3732162810913024 Iter. 6: Coupled cluster CC3 energy : -107.3732055255666040 Iter. 7: Coupled cluster CC3 energy : -107.3732061566448266 Iter. 8: Coupled cluster CC3 energy : -107.3732072960665391 Iter. 9: Coupled cluster CC3 energy : -107.3732069607056445 Iter. 10: Coupled cluster CC3 energy : -107.3732070682814737 Iter. 11: Coupled cluster CC3 energy : -107.3732071003210820 Iter. 12: Coupled cluster CC3 energy : -107.3732070620749681 Iter. 13: Coupled cluster CC3 energy : -107.3732070615924812 CC3 energy converged to within 0.10D-07 is -107.373207061592 Final 2-norm of the CC vector function: 2.11601604D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3619094733 Total CC3 energy: -107.3732070616 +--------------------------------------------+ ! 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= 0.311440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2481443152 6.7523502998 2 0.2939480818 7.9987341903 3 0.3053357833 8.3086093135 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.125062746415622 @@ 1 2 -107.079258979841100 @@ 1 3 -107.067871278252809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3277 % Double Excitation Contribution : 9.6723 % ||T1||/||T2|| : 3.0559 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 | | 0.804578 | | 1 1 | 2 4 | 170 | | -0.432588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064766 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081277 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066861 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081277 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.190082 Printed all double excitations greater than 0.062201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2558 % Double Excitation Contribution : 8.7442 % ||T1||/||T2|| : 3.2305 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 | | 0.527785 | | 2 2 | 2 1 | 226 | | -0.358979 | | 3 3 | 1 1 | 256 | | -0.527785 | | 3 3 | 2 1 | 257 | | 0.358979 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064756 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.191056 Printed all double excitations greater than 0.059141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6747 % Double Excitation Contribution : 10.3253 % ||T1||/||T2|| : 2.9470 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 | | 0.566654 | | 2 2 | 2 1 | 226 | | -0.324692 | | 3 3 | 1 1 | 256 | | 0.566654 | | 3 3 | 2 1 | 257 | | -0.324692 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.067391 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.189393 Printed all double excitations greater than 0.064266 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= 0.305336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248167 6.752963 2 0.293958 7.999008 3 0.305364 8.309373 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.067843204557775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3568 % Double Excitation Contribution : 9.6432 % ||T1||/||T2|| : 3.0610 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 | | 0.804716 | | 1 1 | 2 4 | 170 | | -0.432639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064685 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081077 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066778 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081077 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2749 % Double Excitation Contribution : 8.7251 % ||T1||/||T2|| : 3.2344 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 | | 0.527866 | | 2 2 | 2 1 | 226 | | -0.358989 | | 3 3 | 1 1 | 256 | | -0.527866 | | 3 3 | 2 1 | 257 | | 0.358989 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064656 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9074 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7062 % Double Excitation Contribution : 10.2938 % ||T1||/||T2|| : 2.9520 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 | | 0.566761 | | 2 2 | 2 1 | 226 | | -0.324733 | | 3 3 | 1 1 | 256 | | 0.566761 | | 3 3 | 2 1 | 257 | | -0.324733 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.067266 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.189427 Printed all double excitations greater than 0.064168 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= 0.293958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248211 6.754159 2 0.293975 7.999468 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.079231997796001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4100 % Double Excitation Contribution : 9.5900 % ||T1||/||T2|| : 3.0704 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 | | 0.804966 | | 1 1 | 2 4 | 170 | | -0.432751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.064540 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.080707 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066624 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.080707 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3099 % Double Excitation Contribution : 8.6901 % ||T1||/||T2|| : 3.2415 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 | | 0.527999 | | 2 2 | 2 1 | 226 | | -0.359030 | | 3 3 | 1 1 | 256 | | -0.527999 | | 3 3 | 2 1 | 257 | | 0.359030 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.064468 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058958 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248389 6.759002 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248389 6.759005 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.124818192622783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6119 % Double Excitation Contribution : 9.3881 % ||T1||/||T2|| : 3.1067 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 | | 0.805736 | | 1 1 | 2 4 | 170 | | -0.433331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.063983 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.079275 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066006 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.079275 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061280 -------------------------- 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= 0.293372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2461255945 6.6974181156 2 0.2876681365 7.8278481869 3 0.2919306146 7.9438361154 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.127081467100837 @@ 1 2 -107.085538925104217 @@ 1 3 -107.081276447034568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2741 % Double Excitation Contribution (+/-): 1.3283 % / 2.3975 % ||T1||/||T2|| : 5.0832 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 | | 0.818410 | | 1 1 | 2 4 | 170 | | -0.449936 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040968 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1484 % Double Excitation Contribution (+/-): 1.2159 % / 1.6357 % ||T1||/||T2|| : 5.8368 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 | | 0.519174 | | 2 2 | 2 1 | 226 | | -0.375104 | | 2 2 | 3 1 | 227 | | 0.211523 | | 3 3 | 1 1 | 256 | | 0.519174 | | 3 3 | 2 1 | 257 | | -0.375104 | | 3 3 | 3 1 | 258 | | 0.211523 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007459 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008209 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006878 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009095 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009390 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006816 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008380 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009037 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007171 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007588 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011415 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011895 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008508 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008836 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015252 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016689 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010312 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011332 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008905 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009628 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007467 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007849 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010108 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011600 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008415 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011331 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013005 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008485 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009563 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007459 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008209 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006878 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009095 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009390 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006816 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008380 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009037 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007171 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007588 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011415 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011895 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008508 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008836 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015252 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016689 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010312 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011332 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008905 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009628 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007467 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007849 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010108 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011600 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007437 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008415 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011331 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013005 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008485 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009563 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008218 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023114 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011143 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023008 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016314 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011346 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007716 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013155 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015787 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010629 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008158 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024487 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023750 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007502 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026646 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020634 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014294 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009798 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019287 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011250 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013039 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007893 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008930 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023750 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007502 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021721 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020207 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011617 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012484 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013673 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013165 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006978 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008236 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026646 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020634 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020207 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011617 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014640 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008334 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007408 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014294 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009798 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012484 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008334 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006905 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019287 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013673 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013165 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007408 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011250 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013039 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006978 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008236 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007893 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008930 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023114 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011143 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023008 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016314 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011346 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007716 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013155 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015787 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010629 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.006755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9892 % Double Excitation Contribution (+/-): 0.7643 % / 2.2465 % ||T1||/||T2|| : 5.6757 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 | | -0.534999 | | 2 2 | 2 1 | 226 | | 0.372455 | | 3 3 | 1 1 | 256 | | 0.534999 | | 3 3 | 2 1 | 257 | | -0.372455 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007844 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009181 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009853 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006999 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008663 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009306 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007295 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008106 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.011475 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012508 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008110 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009112 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.015527 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.017421 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009991 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.011505 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008976 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010065 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007183 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008014 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010307 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012064 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007239 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008498 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011525 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013518 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008231 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009650 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007844 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009181 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009853 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006999 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008663 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009306 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007295 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008106 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011475 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012508 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008110 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009112 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015527 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017421 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009991 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011505 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008976 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010065 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007183 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008014 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010307 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012064 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007239 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008498 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011525 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013518 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008231 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009650 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008831 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024467 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011753 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024038 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016948 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011792 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008002 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013651 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016051 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010689 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008227 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.026623 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.007609 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.025753 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020306 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.029403 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.009540 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015856 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018006 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021612 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011594 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013605 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007886 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009630 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.007609 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.025753 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023140 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011140 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.021658 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.013352 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012044 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015314 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008284 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006985 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020306 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.029403 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011140 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.021658 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.014979 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008774 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007735 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009540 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015856 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.013352 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008774 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007197 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018006 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021612 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012044 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015314 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007735 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011594 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013605 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008284 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007886 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009630 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006985 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008831 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024467 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011753 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024038 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016948 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011792 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008002 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013651 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016051 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010689 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.006941 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= 0.291931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246132 6.697590 2 0.287654 7.827451 3 0.291936 7.943986 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.081270948840597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2771 % Double Excitation Contribution (+/-): 1.3271 % / 2.3957 % ||T1||/||T2|| : 5.0854 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 | | 0.818432 | | 1 1 | 2 4 | 170 | | -0.449914 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040945 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1484 % Double Excitation Contribution (+/-): 1.2159 % / 1.6357 % ||T1||/||T2|| : 5.8368 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 | | 0.519174 | | 2 2 | 2 1 | 226 | | -0.375104 | | 2 2 | 3 1 | 227 | | 0.211523 | | 3 3 | 1 1 | 256 | | 0.519174 | | 3 3 | 2 1 | 257 | | -0.375104 | | 3 3 | 3 1 | 258 | | 0.211523 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007459 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008209 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006878 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009095 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009390 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006816 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008380 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009037 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007171 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007588 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011415 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011894 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008508 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008836 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015252 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016689 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010312 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011332 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008905 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009628 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007467 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007849 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010108 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011600 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008415 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011331 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013005 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008485 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009563 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007459 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008209 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006878 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009095 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009390 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006816 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008380 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009037 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007171 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007588 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011415 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011894 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008508 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008836 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015252 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016689 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010312 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011332 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008905 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009628 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007467 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007849 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010108 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011600 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007437 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008415 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011331 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013005 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008485 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009563 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008218 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023114 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011143 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023008 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016314 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011346 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007716 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013155 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015787 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010629 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008158 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024487 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023750 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007502 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026646 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020634 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014294 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009798 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018597 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019287 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011250 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013039 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007893 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008930 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023750 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007502 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021721 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020207 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011617 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012484 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013673 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013165 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006978 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008236 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026646 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020634 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020207 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011617 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014640 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008334 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007408 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014294 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009798 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012484 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008334 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006905 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018597 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019287 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013673 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013165 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007408 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011250 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013039 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006978 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008236 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007893 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008930 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008218 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023114 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011143 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023008 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016314 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011346 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007716 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013155 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015787 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010629 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.006755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.7637 % / 2.2451 % ||T1||/||T2|| : 5.6776 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 | | -0.535026 | | 2 2 | 2 1 | 226 | | 0.372433 | | 3 3 | 1 1 | 256 | | 0.535026 | | 3 3 | 2 1 | 257 | | -0.372433 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007843 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.009177 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009848 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006995 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008658 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009302 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007291 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008103 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.011471 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.012504 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008106 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009107 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.015523 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.017417 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009986 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.011500 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008974 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.010063 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007180 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008011 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010305 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012063 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007236 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008495 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011524 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013517 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008229 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009648 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007843 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009177 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009848 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006995 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008658 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009302 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007291 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008103 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011471 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.012504 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008106 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009107 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015523 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017417 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009986 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011500 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008974 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010063 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007180 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008011 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010305 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012063 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007236 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008495 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011524 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013517 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008229 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009648 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.008832 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024458 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011749 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024034 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.016947 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011792 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008002 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013644 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016046 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010686 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008225 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.026606 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.007605 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.025737 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020295 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.029392 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.009534 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015848 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018000 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021607 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011592 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013605 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007883 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009629 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.007605 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.025737 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023124 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011131 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.021649 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.013345 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012038 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015310 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008283 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006983 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020295 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.029392 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011131 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.021649 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.014977 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008772 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007734 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009534 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015848 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.013345 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008772 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007194 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018000 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021607 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012038 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015310 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007734 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011592 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013605 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008283 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007883 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009629 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006983 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008832 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.024458 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011749 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024034 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016947 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011792 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008002 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013644 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016046 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010686 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.006938 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= 0.287654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246154 6.698188 2 0.287677 7.828095 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.085529867433209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2862 % Double Excitation Contribution (+/-): 1.3233 % / 2.3905 % ||T1||/||T2|| : 5.0918 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 | | 0.818478 | | 1 1 | 2 4 | 170 | | -0.449918 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040875 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.196251 Printed all double excitations greater than 0.038543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 1.2125 % / 1.6326 % ||T1||/||T2|| : 5.8436 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 | | 0.519211 | | 2 2 | 2 1 | 226 | | -0.375105 | | 2 2 | 3 1 | 227 | | 0.211509 | | 3 3 | 1 1 | 256 | | 0.519211 | | 3 3 | 2 1 | 257 | | -0.375105 | | 3 3 | 3 1 | 258 | | 0.211509 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007456 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008189 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.006865 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.009074 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.009370 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.006804 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008362 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.009020 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007155 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007572 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.011396 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011876 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008496 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008826 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015231 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016668 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010300 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011321 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.008895 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.009619 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007461 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007843 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010100 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011591 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007432 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008410 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011325 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012999 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008481 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009559 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007456 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008189 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.006865 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.009074 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009370 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.006804 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008362 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009020 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007155 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007572 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.011396 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011876 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008496 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008826 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015231 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016668 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010300 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011321 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008895 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009619 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007461 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007843 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010100 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011591 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007432 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008410 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011325 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012999 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008481 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009559 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008201 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023071 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011125 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022989 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016306 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011341 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007715 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013134 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015775 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010625 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008155 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024422 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023696 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007484 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026595 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.020593 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014270 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009781 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018577 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019267 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011242 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013031 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007890 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008925 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023696 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007484 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021678 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020176 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011597 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.012465 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013661 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013153 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006973 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008233 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026595 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.020593 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020176 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011597 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014625 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008326 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007404 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014270 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009781 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.012465 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008326 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006896 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018577 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019267 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013661 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013153 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007404 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011242 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013031 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006973 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008233 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007890 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008925 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008201 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023071 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011125 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022989 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016306 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011341 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007715 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013134 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015775 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010625 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.006747 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246268 6.701285 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246269 6.701323 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.126937959517406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3708 % Double Excitation Contribution (+/-): 1.2849 % / 2.3443 % ||T1||/||T2|| : 5.1531 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 | | 0.818673 | | 1 1 | 2 4 | 170 | | -0.450146 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.040207 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.040207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038101 ******************************************************************************* -------------------------- 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= 0.317164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325895513 6.3290836434 2 0.3105671484 8.4509619987 3 0.3146962507 8.5633205878 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.140617510301610 @@ 2 2 -107.062639913169875 @@ 2 3 -107.058510810872505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3315 % Double Excitation Contribution : 9.6685 % ||T1||/||T2|| : 3.0566 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 | | 0.804386 | | 1 2 | 2 1 | 126 | | -0.430657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089849 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077231 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080572 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0065 % Double Excitation Contribution : 8.9935 % ||T1||/||T2|| : 3.1811 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 | | 0.737318 | | 2 1 | 2 4 | 95 | | -0.515663 | | 2 1 | 3 4 | 96 | | 0.238050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072275 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073339 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0071 % Double Excitation Contribution : 8.9929 % ||T1||/||T2|| : 3.1812 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 | | -0.214145 | | 1 2 | 2 1 | 126 | | -0.332309 | | 1 2 | 3 1 | 127 | | -0.736250 | | 1 2 | 4 1 | 128 | | -0.324897 | | 1 2 | 7 1 | 131 | | 0.289029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.080675 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.068025 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.071559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059976 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= 0.314696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232600 6.329363 2 0.310574 8.451161 3 0.314703 8.563497 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.058504336035483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3421 % Double Excitation Contribution : 9.6579 % ||T1||/||T2|| : 3.0585 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 | | 0.804431 | | 1 2 | 2 1 | 126 | | -0.430693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089783 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077199 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080505 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0156 % Double Excitation Contribution : 8.9844 % ||T1||/||T2|| : 3.1828 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 | | 0.737374 | | 2 1 | 2 4 | 95 | | -0.515670 | | 2 1 | 3 4 | 96 | | 0.238051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072218 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073282 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0160 % Double Excitation Contribution : 8.9840 % ||T1||/||T2|| : 3.1829 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 | | -0.214179 | | 1 2 | 2 1 | 126 | | -0.332318 | | 1 2 | 3 1 | 127 | | -0.736282 | | 1 2 | 4 1 | 128 | | -0.324901 | | 1 2 | 7 1 | 131 | | 0.289042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.080618 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.068000 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.071502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059947 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= 0.310574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232608 6.329587 2 0.310580 8.451320 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.062626759390071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3599 % Double Excitation Contribution : 9.6401 % ||T1||/||T2|| : 3.0616 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 | | 0.804509 | | 1 2 | 2 1 | 126 | | -0.430740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089667 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.077150 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080366 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.065456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0309 % Double Excitation Contribution : 8.9691 % ||T1||/||T2|| : 3.1858 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 | | 0.737449 | | 2 1 | 2 4 | 95 | | -0.515689 | | 2 1 | 3 4 | 96 | | 0.238089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.072104 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.073172 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059897 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232820 6.335363 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232820 6.335363 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.140386746294467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6699 % Double Excitation Contribution : 9.3301 % ||T1||/||T2|| : 3.1174 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 | | 0.805844 | | 1 2 | 2 1 | 126 | | -0.431497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.087673 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076275 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.078075 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190441 Printed all double excitations greater than 0.061090 ******************************************************************************* -------------------------- 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= 0.313405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311813291 6.2907639683 2 0.3089379193 8.4066284184 3 0.3116114499 8.4793788882 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.142025732492101 @@ 2 2 -107.064269142319432 @@ 2 3 -107.061595611666220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4803 % Double Excitation Contribution (+/-): 1.0389 % / 2.4808 % ||T1||/||T2|| : 5.2356 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 | | 0.821243 | | 1 2 | 2 1 | 126 | | -0.450462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.045023 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.039010 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037621 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7025 % Double Excitation Contribution (+/-): 1.0229 % / 2.2747 % ||T1||/||T2|| : 5.4153 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 | | 0.743724 | | 2 1 | 2 4 | 95 | | -0.533615 | | 2 1 | 3 4 | 96 | | 0.253713 | | 2 1 | 4 4 | 97 | | -0.197600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7624 % Double Excitation Contribution (+/-): 0.9533 % / 2.2843 % ||T1||/||T2|| : 5.4669 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 | | -0.247423 | | 1 2 | 2 1 | 126 | | -0.328773 | | 1 2 | 3 1 | 127 | | -0.729721 | | 1 2 | 4 1 | 128 | | -0.345350 | | 1 2 | 7 1 | 131 | | 0.320857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.035987 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= 0.311611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231191 6.291021 2 0.308945 8.406828 3 0.311617 8.479539 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.061589741170977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4836 % Double Excitation Contribution (+/-): 1.0378 % / 2.4786 % ||T1||/||T2|| : 5.2381 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 | | 0.821254 | | 1 2 | 2 1 | 126 | | -0.450482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044997 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038997 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037592 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7053 % Double Excitation Contribution (+/-): 1.0218 % / 2.2729 % ||T1||/||T2|| : 5.4177 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 | | 0.743751 | | 2 1 | 2 4 | 95 | | -0.533623 | | 2 1 | 3 4 | 96 | | 0.253710 | | 2 1 | 4 4 | 97 | | -0.197591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7651 % Double Excitation Contribution (+/-): 0.9524 % / 2.2825 % ||T1||/||T2|| : 5.4693 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 | | -0.247452 | | 1 2 | 2 1 | 126 | | -0.328779 | | 1 2 | 3 1 | 127 | | -0.729746 | | 1 2 | 4 1 | 128 | | -0.345349 | | 1 2 | 7 1 | 131 | | 0.320856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.038897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035971 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= 0.308945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231198 6.291227 2 0.308951 8.406995 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.064255683533275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4885 % Double Excitation Contribution (+/-): 1.0361 % / 2.4754 % ||T1||/||T2|| : 5.2419 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 | | 0.821281 | | 1 2 | 2 1 | 126 | | -0.450495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044955 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038980 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037548 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7095 % Double Excitation Contribution (+/-): 1.0203 % / 2.2702 % ||T1||/||T2|| : 5.4213 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 | | 0.743775 | | 2 1 | 2 4 | 95 | | -0.533635 | | 2 1 | 3 4 | 96 | | 0.253711 | | 2 1 | 4 4 | 97 | | -0.197579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036279 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231359 6.295594 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231361 6.295643 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.141846429750970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6208 % Double Excitation Contribution (+/-): 0.9895 % / 2.3897 % ||T1||/||T2|| : 5.3472 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 | | 0.821653 | | 1 2 | 2 1 | 126 | | -0.450888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043892 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038491 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036765 ******************************************************************************* -------------------------- 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= 0.317164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325895513 6.3290836434 2 0.3105671484 8.4509619987 3 0.3146962507 8.5633205878 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.140617510301652 @@ 3 2 -107.062639913169889 @@ 3 3 -107.058510810872534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3315 % Double Excitation Contribution : 9.6685 % ||T1||/||T2|| : 3.0566 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 | | 0.804386 | | 1 3 | 2 1 | 142 | | -0.430657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080572 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065541 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089849 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.190086 Printed all double excitations greater than 0.062188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0065 % Double Excitation Contribution : 8.9935 % ||T1||/||T2|| : 3.1811 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 | | 0.737318 | | 3 1 | 2 4 | 95 | | -0.515663 | | 3 1 | 3 4 | 96 | | 0.238050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073339 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060102 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0071 % Double Excitation Contribution : 8.9929 % ||T1||/||T2|| : 3.1812 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 | | -0.214145 | | 1 3 | 2 1 | 142 | | -0.332309 | | 1 3 | 3 1 | 143 | | -0.736250 | | 1 3 | 4 1 | 144 | | -0.324897 | | 1 3 | 7 1 | 147 | | 0.289029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.071559 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.080675 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.068025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059976 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= 0.314696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232600 6.329363 2 0.310574 8.451161 3 0.314703 8.563497 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.058504336035512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3421 % Double Excitation Contribution : 9.6579 % ||T1||/||T2|| : 3.0585 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 | | 0.804431 | | 1 3 | 2 1 | 142 | | -0.430693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080505 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065512 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089783 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0156 % Double Excitation Contribution : 8.9844 % ||T1||/||T2|| : 3.1828 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 | | 0.737374 | | 3 1 | 2 4 | 95 | | -0.515670 | | 3 1 | 3 4 | 96 | | 0.238051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073282 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060075 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0160 % Double Excitation Contribution : 8.9840 % ||T1||/||T2|| : 3.1829 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 | | -0.214179 | | 1 3 | 2 1 | 142 | | -0.332318 | | 1 3 | 3 1 | 143 | | -0.736282 | | 1 3 | 4 1 | 144 | | -0.324901 | | 1 3 | 7 1 | 147 | | 0.289042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.071502 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.080618 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.068000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059947 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= 0.310574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232608 6.329587 2 0.310580 8.451320 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.062626759390071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3599 % Double Excitation Contribution : 9.6401 % ||T1||/||T2|| : 3.0616 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 | | 0.804509 | | 1 3 | 2 1 | 142 | | -0.430740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080366 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.065456 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089667 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.077150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0309 % Double Excitation Contribution : 8.9691 % ||T1||/||T2|| : 3.1858 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 | | 0.737449 | | 3 1 | 2 4 | 95 | | -0.515689 | | 3 1 | 3 4 | 96 | | 0.238089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073172 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060029 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.072104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059897 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232820 6.335363 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232820 6.335363 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.140386746294496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6699 % Double Excitation Contribution : 9.3301 % ||T1||/||T2|| : 3.1174 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 | | 0.805844 | | 1 3 | 2 1 | 142 | | -0.431497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.078075 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064468 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.087673 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190441 Printed all double excitations greater than 0.061090 ******************************************************************************* -------------------------- 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= 0.313405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311813291 6.2907639683 2 0.3089379193 8.4066284184 3 0.3116114499 8.4793788882 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.142025732492129 @@ 3 2 -107.064269142319432 @@ 3 3 -107.061595611666249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4803 % Double Excitation Contribution (+/-): 1.0389 % / 2.4808 % ||T1||/||T2|| : 5.2356 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 | | 0.821243 | | 1 3 | 2 1 | 142 | | -0.450462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041060 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.045023 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.039010 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7025 % Double Excitation Contribution (+/-): 1.0229 % / 2.2747 % ||T1||/||T2|| : 5.4153 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 | | 0.743724 | | 3 1 | 2 4 | 95 | | -0.533615 | | 3 1 | 3 4 | 96 | | 0.253713 | | 3 1 | 4 4 | 97 | | -0.197600 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7624 % Double Excitation Contribution (+/-): 0.9533 % / 2.2843 % ||T1||/||T2|| : 5.4669 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 | | -0.247423 | | 1 3 | 2 1 | 142 | | -0.328773 | | 1 3 | 3 1 | 143 | | -0.729721 | | 1 3 | 4 1 | 144 | | -0.345350 | | 1 3 | 7 1 | 147 | | 0.320857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.035987 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= 0.311611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231191 6.291021 2 0.308945 8.406828 3 0.311617 8.479539 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.061589741171019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4836 % Double Excitation Contribution (+/-): 1.0378 % / 2.4786 % ||T1||/||T2|| : 5.2381 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 | | 0.821254 | | 1 3 | 2 1 | 142 | | -0.450482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041032 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044997 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038997 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7053 % Double Excitation Contribution (+/-): 1.0218 % / 2.2729 % ||T1||/||T2|| : 5.4177 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 | | 0.743751 | | 3 1 | 2 4 | 95 | | -0.533623 | | 3 1 | 3 4 | 96 | | 0.253710 | | 3 1 | 4 4 | 97 | | -0.197591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7651 % Double Excitation Contribution (+/-): 0.9524 % / 2.2825 % ||T1||/||T2|| : 5.4693 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 | | -0.247452 | | 1 3 | 2 1 | 142 | | -0.328779 | | 1 3 | 3 1 | 143 | | -0.729746 | | 1 3 | 4 1 | 144 | | -0.345349 | | 1 3 | 7 1 | 147 | | 0.320856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.038897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035971 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= 0.308945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231198 6.291227 2 0.308951 8.406995 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.064255683533275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4885 % Double Excitation Contribution (+/-): 1.0361 % / 2.4754 % ||T1||/||T2|| : 5.2419 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 | | 0.821281 | | 1 3 | 2 1 | 142 | | -0.450495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.040988 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044955 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038980 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7095 % Double Excitation Contribution (+/-): 1.0203 % / 2.2702 % ||T1||/||T2|| : 5.4213 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 | | 0.743775 | | 3 1 | 2 4 | 95 | | -0.533635 | | 3 1 | 3 4 | 96 | | 0.253711 | | 3 1 | 4 4 | 97 | | -0.197579 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.036279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036279 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231359 6.295594 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231361 6.295643 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.141846429751013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6208 % Double Excitation Contribution (+/-): 0.9895 % / 2.3897 % ||T1||/||T2|| : 5.3472 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 | | 0.821653 | | 1 3 | 2 1 | 142 | | -0.450888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039796 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043892 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036765 ******************************************************************************* -------------------------- 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= 0.370641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2938483358 7.9960199659 2 0.2951719818 8.0320382047 3 0.3677071331 10.0058200748 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.079358725756819 @@ 4 2 -107.078035079794049 @@ 4 3 -107.005499928517494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7280 % Double Excitation Contribution : 9.2720 % ||T1||/||T2|| : 3.1281 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 | | 0.526324 | | 2 3 | 2 1 | 97 | | -0.357900 | | 3 2 | 1 1 | 65 | | 0.526324 | | 3 2 | 2 1 | 66 | | -0.357900 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013045 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015536 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013365 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029381 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037547 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057955 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029832 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049443 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033551 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023674 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012516 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015607 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012983 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028515 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035547 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.052832 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027081 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042455 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027093 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019000 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018605 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019750 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025429 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037926 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020887 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033304 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020703 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016360 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018915 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016483 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.025166 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034949 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.020026 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023974 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026723 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028515 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035547 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.052832 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027081 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042455 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027093 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019000 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013668 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012295 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017782 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022456 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015539 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016456 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018605 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016360 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012698 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016857 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014539 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013462 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019995 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018915 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016483 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025166 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034949 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020026 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023974 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026723 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019549 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024460 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034419 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019498 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028845 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016033 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013414 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016857 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014539 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013045 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015536 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013365 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029381 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037547 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.057955 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029832 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049443 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033551 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023674 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019549 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024460 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034419 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019498 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028845 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.016033 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013668 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012295 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017782 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022456 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015539 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016456 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015490 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012698 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013462 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019995 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012516 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015607 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012983 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013414 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019750 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025429 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037926 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020887 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033304 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020703 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190503 Printed all double excitations greater than 0.012180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9066 % Double Excitation Contribution : 9.0934 % ||T1||/||T2|| : 3.1618 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 | | -0.528889 | | 2 3 | 2 1 | 97 | | 0.356697 | | 3 2 | 1 1 | 65 | | 0.528888 | | 3 2 | 2 1 | 66 | | -0.356696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013088 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015595 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013418 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028605 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037005 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057716 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029658 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049436 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033637 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023690 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012528 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015616 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013012 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028605 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035658 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053059 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027181 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042671 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027282 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019100 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012445 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018527 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018002 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024177 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036943 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020405 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032838 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020503 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016174 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018991 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016569 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.025265 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012110 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035104 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.020101 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024079 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026834 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028605 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035659 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053059 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.027181 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042671 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027282 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019100 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013587 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012218 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017692 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022348 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015475 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016389 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018528 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016174 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012452 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014922 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013623 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013504 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020073 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018991 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016569 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025265 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.012110 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035104 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020101 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012107 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024079 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026834 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019348 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024177 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034186 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019290 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028725 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016066 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013356 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014922 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013623 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013088 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015595 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013418 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012445 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028605 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037005 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.057716 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029658 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049436 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033637 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023690 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019348 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024177 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034186 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019290 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028725 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016066 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013587 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012218 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017692 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022348 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015474 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016388 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014922 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012452 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013504 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.020073 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012528 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015616 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013012 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013356 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018002 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024177 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036943 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020406 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032838 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020503 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190690 Printed all double excitations greater than 0.012062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6946 % Double Excitation Contribution : 9.3054 % ||T1||/||T2|| : 3.1219 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 | | 0.398394 | | 2 3 | 2 1 | 97 | | 0.505127 | | 3 2 | 1 1 | 65 | | 0.398460 | | 3 2 | 2 1 | 66 | | 0.505211 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022907 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027952 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.045350 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021581 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037660 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027670 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017680 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022333 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025355 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041448 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018674 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031920 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.023051 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013866 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012404 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025946 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026457 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035978 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.054339 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028756 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047084 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031613 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022827 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015162 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012370 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013804 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016460 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014937 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014838 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015030 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018186 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027846 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013123 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018086 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019889 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022330 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025351 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041442 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018671 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031915 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023047 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013863 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012532 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.018930 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017683 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015017 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.024125 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032993 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.019794 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023185 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025941 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022823 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015159 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012368 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014836 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014841 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015033 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.018189 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027851 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013125 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018089 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019892 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014809 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012892 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024200 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034474 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.049019 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026369 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040323 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.025241 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018409 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022903 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027947 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045342 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021578 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037653 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027666 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017677 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024196 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034468 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.049011 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026364 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040316 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.025237 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012534 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018933 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017686 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015019 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.024129 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032998 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.019798 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023189 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013740 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018572 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017108 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014833 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012401 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014806 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012890 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018405 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026453 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035972 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.054330 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028751 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047076 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031607 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013801 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016457 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014935 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013738 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018569 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190467 Printed all double excitations greater than 0.012202 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= 0.367707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293858 7.996278 2 0.295181 8.032280 3 0.367716 10.006071 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.005490722188881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7385 % Double Excitation Contribution : 9.2615 % ||T1||/||T2|| : 3.1301 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 | | 0.526354 | | 2 3 | 2 1 | 97 | | -0.357928 | | 3 2 | 1 1 | 65 | | 0.526354 | | 3 2 | 2 1 | 66 | | -0.357928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013040 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015532 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013364 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029349 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037511 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057907 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029810 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049421 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033541 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023669 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012514 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015605 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012982 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028481 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035508 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.052782 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027057 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042433 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027085 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018995 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012371 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018601 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019734 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025410 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037900 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020875 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033292 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020700 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016356 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018896 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016466 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.025146 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034926 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.020016 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023964 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026715 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028481 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035508 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.052782 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.027057 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042433 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027085 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018995 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013657 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012284 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017771 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022444 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015533 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016451 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018601 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016356 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012694 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016850 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014535 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013445 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019974 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018896 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016466 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025146 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034926 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020016 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023964 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026715 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019531 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024439 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034394 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019483 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028834 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016031 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013411 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016850 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014535 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013040 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015532 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013364 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012371 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029349 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037511 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.057907 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029810 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049421 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033541 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023669 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019531 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024439 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034394 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019483 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028834 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.016031 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013657 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012284 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017771 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022444 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015533 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016451 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015484 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012694 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.013445 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019974 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012514 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015605 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012982 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013411 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019734 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025410 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037900 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020875 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033292 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020700 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.012173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9174 % Double Excitation Contribution : 9.0826 % ||T1||/||T2|| : 3.1639 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 | | -0.528948 | | 2 3 | 2 1 | 97 | | 0.356690 | | 3 2 | 1 1 | 65 | | 0.528948 | | 3 2 | 2 1 | 66 | | -0.356690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.013083 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015591 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013416 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028570 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036966 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.057668 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029635 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049417 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033630 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023685 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012526 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015614 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013012 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028570 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035618 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053009 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.027156 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042649 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027274 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019094 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012443 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018522 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017980 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024153 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036914 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020390 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032824 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020498 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016170 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018972 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016552 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.025246 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012102 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035084 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.020092 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012102 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024070 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026828 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028570 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035618 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053009 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.027156 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042649 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027274 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019094 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013574 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012207 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017679 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022334 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015467 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016382 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018522 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016170 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012449 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014917 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013621 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.013485 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020052 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018972 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016552 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.025246 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.012102 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035084 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.020092 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012102 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024070 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026828 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019328 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024153 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034156 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019274 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028710 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016061 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013352 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014917 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013621 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013083 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015591 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013416 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012443 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028570 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036966 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.057668 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029635 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049417 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033630 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023685 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019328 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024153 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034156 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019274 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028710 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016061 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013574 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.012207 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017679 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022334 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015467 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016382 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014917 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012449 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.013485 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.020052 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012526 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015614 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013012 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013352 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017980 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024153 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036914 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020390 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032824 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020498 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190701 Printed all double excitations greater than 0.012055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7066 % Double Excitation Contribution : 9.2934 % ||T1||/||T2|| : 3.1242 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 | | 0.398422 | | 2 3 | 2 1 | 97 | | 0.505158 | | 3 2 | 1 1 | 65 | | 0.398488 | | 3 2 | 2 1 | 66 | | 0.505242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022876 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027917 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.045305 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.021561 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037642 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.027662 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017675 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022301 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025320 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041403 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018657 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031902 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.023042 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013861 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012400 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025939 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026427 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035945 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.054295 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028736 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047064 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.031606 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022820 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015159 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012369 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013795 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016450 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014932 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014821 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015015 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.018169 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027827 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013115 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018077 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019882 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022298 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025315 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041397 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018654 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031897 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023038 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013859 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012517 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.018912 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.017665 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015001 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.024107 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.032972 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.019786 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023176 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025934 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022816 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015157 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012367 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014817 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014824 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015017 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.018172 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027831 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013118 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018080 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019886 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014806 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012890 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024170 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034439 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.048975 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026345 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040303 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.025235 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018404 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022873 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027912 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045298 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.021557 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037636 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027657 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017672 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024166 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034433 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.048967 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026341 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040296 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.025231 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012519 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018915 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.017668 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.015003 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.024111 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.032978 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.019789 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.023180 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013733 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018559 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017103 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014814 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012398 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014803 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012888 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018401 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026422 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035939 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.054286 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028732 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047056 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.031601 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013792 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016448 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014930 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013731 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018556 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.012194 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= 0.295181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293975 7.999466 2 0.295287 8.035158 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= 0.295287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293975 7.999466 2 0.295287 8.035158 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.077920422430935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9891 % Double Excitation Contribution : 9.0109 % ||T1||/||T2|| : 3.1777 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 | | 0.527112 | | 2 3 | 2 1 | 97 | | -0.358327 | | 3 2 | 1 1 | 65 | | 0.527112 | | 3 2 | 2 1 | 66 | | -0.358327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012946 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015489 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013396 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028594 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036605 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056762 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029241 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048916 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033412 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023564 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012499 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015611 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013040 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027610 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034472 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051492 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026416 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041868 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026948 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018881 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018530 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019332 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024909 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037235 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020549 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032980 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020625 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016284 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018356 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016092 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024641 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034376 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.019808 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023779 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026622 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027610 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034472 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051492 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026416 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041868 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026948 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018881 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013302 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017455 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022119 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015385 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016334 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018530 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016284 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012626 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016704 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014471 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012880 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019385 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018356 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016092 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024641 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034376 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019808 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023779 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026622 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019079 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023884 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033660 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019128 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028489 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015956 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013335 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016704 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014471 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012946 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015489 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013396 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028594 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036605 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056762 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029241 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048916 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033412 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023564 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019079 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023884 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033660 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019128 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028489 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015956 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013302 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017455 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022119 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015385 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016334 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015335 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012626 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012880 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019385 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012499 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015611 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013040 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013335 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019332 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024909 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037235 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020549 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032980 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020625 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.190776 Printed all double excitations greater than 0.012007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1748 % Double Excitation Contribution : 8.8252 % ||T1||/||T2|| : 3.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.529747 | | 2 3 | 2 1 | 97 | | 0.357027 | | 3 2 | 1 1 | 65 | | 0.529747 | | 3 2 | 2 1 | 66 | | -0.357027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012989 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015549 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013450 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027677 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035982 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056495 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029045 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048907 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033502 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023579 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012511 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015620 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013071 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027677 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034560 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051701 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026507 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042083 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027139 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018981 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012447 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018451 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017435 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023575 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036221 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020044 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032503 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020419 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016093 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018433 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016178 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.024743 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.034535 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.019885 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012021 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023887 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026738 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027677 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034560 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051701 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026507 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042083 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027139 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018981 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013223 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011906 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.017366 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022011 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015319 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016264 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018451 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016093 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012389 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014765 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013566 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012922 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019465 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018433 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016178 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024743 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034535 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019885 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012021 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023887 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026738 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018857 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023575 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033405 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018908 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028362 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015984 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013273 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014765 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013566 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012989 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015549 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013450 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012447 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027677 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035982 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.056495 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029045 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048907 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.033502 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023579 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018857 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023575 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033405 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018908 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028362 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015984 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013223 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.011906 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017366 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022011 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015319 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016264 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014765 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012389 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.012922 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.019465 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012511 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015620 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013071 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013273 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017435 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023575 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036221 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020044 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032503 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020419 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190971 Printed all double excitations greater than 0.011883 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293977 7.999525 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.079229899764684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9928 % Double Excitation Contribution : 9.0072 % ||T1||/||T2|| : 3.1784 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 | | 0.527124 | | 2 3 | 2 1 | 97 | | -0.358336 | | 3 2 | 1 1 | 65 | | 0.527124 | | 3 2 | 2 1 | 66 | | -0.358336 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012944 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015489 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013397 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028582 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036591 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056741 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029231 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.048904 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.033408 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023561 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012498 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015611 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013040 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027598 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034457 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051473 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026406 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041858 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.026945 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018878 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012372 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018530 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019326 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024905 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037225 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020546 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032975 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020624 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016283 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.018348 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.016084 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024634 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.034366 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.019804 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023774 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026619 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027598 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034457 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051473 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026406 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041858 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.026945 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018878 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.013299 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017452 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022115 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.015384 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016333 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018530 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016283 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012628 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016705 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014472 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.012874 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.019379 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018348 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016084 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024634 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.034366 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.019804 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023774 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026619 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019073 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023878 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033650 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019124 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028486 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015956 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013334 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016705 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014472 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012944 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015489 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013397 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012372 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028582 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036591 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056741 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029231 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048904 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.033408 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023561 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019073 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023878 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033650 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019124 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028486 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015956 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.013299 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017452 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022115 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.015384 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016333 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015336 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012628 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.012874 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.019379 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012498 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015611 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013040 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013334 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019326 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024905 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.037225 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020546 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032975 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020624 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.190780 Printed all double excitations greater than 0.012005 ******************************************************************************* -------------------------- 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= 0.369969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918548425 7.9417742519 2 0.2950029388 8.0274383100 3 0.3672541165 9.9934928663 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.081352219126245 @@ 4 2 -107.078204122819145 @@ 4 3 -107.005952945110209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution (+/-): 0.7932 % / 2.3220 % ||T1||/||T2|| : 5.5768 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 | | 0.534982 | | 2 3 | 2 1 | 97 | | -0.372048 | | 3 2 | 1 1 | 65 | | 0.534984 | | 3 2 | 2 1 | 66 | | -0.372046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007879 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014395 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018624 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029090 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014945 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024980 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017031 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011996 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007930 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013304 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007938 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017148 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020998 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026198 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009849 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013374 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018346 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021315 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011692 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013716 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007957 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009578 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008268 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009686 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009299 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012461 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019166 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010517 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017095 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010762 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008439 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008987 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009604 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007503 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008319 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011783 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012791 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015859 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017740 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009106 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010190 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010422 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012181 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011594 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013589 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013304 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017147 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026198 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013374 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021315 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013716 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009578 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007185 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008291 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009277 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010169 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011675 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007267 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008092 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007301 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008559 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008268 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009686 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008440 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008331 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007727 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009540 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010175 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008987 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009604 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007503 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008319 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011783 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012791 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015859 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017740 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009107 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010190 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010423 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012181 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011594 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013589 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008258 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011356 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011470 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016937 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009607 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012234 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014629 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008290 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008331 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007728 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007879 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014395 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018624 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029090 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014945 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024980 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017031 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011996 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007938 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008258 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011356 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016937 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009607 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014629 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008290 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007185 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008291 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009277 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010169 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011675 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007267 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008091 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007301 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008559 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009540 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010175 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007930 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009299 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012461 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019166 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010518 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017095 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010762 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020998 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011470 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009849 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018346 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012234 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011692 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7675 % Double Excitation Contribution (+/-): 0.8290 % / 2.4035 % ||T1||/||T2|| : 5.4713 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 | | -0.545289 | | 2 3 | 2 1 | 97 | | 0.367794 | | 3 2 | 1 1 | 65 | | 0.545292 | | 3 2 | 2 1 | 66 | | -0.367796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008040 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015205 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019431 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030027 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015444 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025635 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017422 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012282 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008104 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013652 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008405 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017594 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021949 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026840 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010308 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013698 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019147 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021768 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012093 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013964 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008271 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009755 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008170 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009569 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010100 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012989 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019467 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010673 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017128 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010696 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008417 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009199 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009821 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007671 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008518 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012044 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013059 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016206 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018116 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009278 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010377 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010628 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012421 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011811 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013842 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013652 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017594 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026840 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013698 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021768 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013964 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009755 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008253 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009210 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010087 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011569 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007207 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008013 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007224 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008469 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008170 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009569 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008417 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008551 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007492 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009767 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010404 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009199 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009821 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007671 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008518 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012044 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013059 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016206 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018116 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009278 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010377 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010628 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012421 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011811 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013842 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008264 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011401 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011790 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016890 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009644 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012605 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014525 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008125 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008551 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007492 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008040 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015205 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019431 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030027 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015444 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025635 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017421 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012281 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008405 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008264 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011401 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016890 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009644 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014525 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008125 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008253 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009210 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010087 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011569 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007207 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008013 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007224 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008469 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009767 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010404 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008104 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010100 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012989 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019467 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010673 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017128 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010696 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021949 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011790 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010308 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019147 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012604 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012093 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.007192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5143 % Double Excitation Contribution (+/-): 1.0405 % / 2.4452 % ||T1||/||T2|| : 5.2620 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 | | 0.420697 | | 2 3 | 2 1 | 97 | | 0.511551 | | 3 2 | 1 1 | 65 | | 0.420952 | | 3 2 | 2 1 | 66 | | 0.511877 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011798 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015343 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024032 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011712 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019993 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014573 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009380 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011023 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025631 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014619 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021150 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022040 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013503 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010435 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015561 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017042 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010493 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012129 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011176 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013150 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014005 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017237 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.027379 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014098 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023687 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016036 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011495 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007661 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008324 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007470 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007588 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007812 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007921 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009034 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009611 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013382 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014690 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008188 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009553 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008945 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010505 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011017 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014610 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022027 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010429 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017032 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012122 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.008899 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009607 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008111 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.009007 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007570 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011046 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012245 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014768 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016712 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008887 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010030 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.009988 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011744 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011169 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013142 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011488 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007656 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007623 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007841 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007592 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007817 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007926 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009040 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009617 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013390 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014699 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008193 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009559 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008950 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010512 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007494 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013603 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015606 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021895 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024619 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012595 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017157 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020175 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010889 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012813 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007571 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009231 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011791 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015334 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024018 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011705 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019981 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014564 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009375 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025615 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013595 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015596 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024603 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012587 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020162 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012805 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008905 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009614 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008116 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009013 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007574 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011053 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012253 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014777 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016722 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008893 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010036 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.009994 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011751 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009436 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008647 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007618 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007837 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007490 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009225 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013997 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017225 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.027361 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014088 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023672 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016026 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021138 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021881 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013494 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008319 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009430 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015551 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017145 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008642 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010487 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010882 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.007468 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= 0.367254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291863 7.941992 2 0.295013 8.027721 3 0.367266 9.993822 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.005940851856820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution (+/-): 0.7922 % / 2.3192 % ||T1||/||T2|| : 5.5803 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 | | 0.534985 | | 2 3 | 2 1 | 97 | | -0.372072 | | 3 2 | 1 1 | 65 | | 0.534989 | | 3 2 | 2 1 | 66 | | -0.372072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007877 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014376 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018603 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029066 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014934 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024970 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017027 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011994 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007930 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013285 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007927 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017127 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020972 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026172 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009839 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013363 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018333 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021304 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011687 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013711 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007954 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009576 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008266 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009685 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009290 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012450 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019153 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010509 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017090 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010760 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008438 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008977 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009593 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007495 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008309 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011771 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012781 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015847 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017727 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009101 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010184 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010418 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012176 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011591 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013585 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013285 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017127 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026172 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013363 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021304 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013711 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009576 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007179 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008286 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009271 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010164 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011669 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007264 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008089 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007299 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008556 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008266 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009685 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008438 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008328 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007726 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009527 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010163 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008977 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009593 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007495 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008309 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011771 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012781 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015847 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017727 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009101 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010184 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010418 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012176 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011591 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013585 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008248 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011344 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011460 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016924 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009600 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012227 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014623 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008288 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008328 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007726 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007877 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014376 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018603 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029066 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014934 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024970 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017027 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011994 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007926 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008249 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011344 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016924 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009600 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014623 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008288 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007179 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008286 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009271 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010164 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011669 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007264 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008089 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007299 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008556 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009527 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010163 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007930 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009290 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012450 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019153 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010509 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017090 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010760 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020972 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011460 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009839 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018333 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012227 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011687 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.007056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7714 % Double Excitation Contribution (+/-): 0.8279 % / 2.4007 % ||T1||/||T2|| : 5.4748 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 | | -0.545323 | | 2 3 | 2 1 | 97 | | 0.367782 | | 3 2 | 1 1 | 65 | | 0.545322 | | 3 2 | 2 1 | 66 | | -0.367781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008038 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015189 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019411 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030002 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015433 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025625 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017418 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012278 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008103 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013633 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008394 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017573 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021925 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026816 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010297 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013686 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019135 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021758 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012089 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013961 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008268 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009753 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008168 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009566 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010091 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012978 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019452 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010666 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017121 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010693 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008415 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009189 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009811 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007662 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008509 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.012034 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.013050 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016196 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018105 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009274 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010373 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010624 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012416 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011808 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013839 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013633 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017573 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026816 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013686 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021758 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013961 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009753 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008246 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009203 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010080 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011562 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007204 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008010 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007221 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008465 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008168 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009566 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008415 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008549 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007490 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009756 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010393 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009189 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009811 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007662 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008509 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012034 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013050 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016196 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018105 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009274 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010373 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010624 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012416 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011808 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013839 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008253 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011389 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011776 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016876 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009637 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012596 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014519 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008123 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008549 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007490 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008038 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015189 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019411 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030002 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015433 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025625 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017418 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012278 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008394 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008253 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011389 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016876 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009637 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014519 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008123 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008246 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009203 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010080 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011562 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007204 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008010 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007221 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008465 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009756 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010393 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008103 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010091 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012978 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019453 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010666 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017121 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010693 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021925 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011776 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010297 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019135 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012596 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012089 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.007187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5191 % Double Excitation Contribution (+/-): 1.0389 % / 2.4420 % ||T1||/||T2|| : 5.2658 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 | | 0.420735 | | 2 3 | 2 1 | 97 | | 0.511547 | | 3 2 | 1 1 | 65 | | 0.420988 | | 3 2 | 2 1 | 66 | | 0.511872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011781 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015327 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024009 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011700 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019985 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.014569 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009378 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011006 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025597 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014601 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021128 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022016 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013491 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010424 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015554 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017032 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010490 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012125 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011172 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013147 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013992 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017218 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.027356 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014086 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023676 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.016031 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011491 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007659 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008319 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007468 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007578 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007803 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007913 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009026 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009603 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013372 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014680 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008184 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009549 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008942 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010502 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010999 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014592 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022002 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010418 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017022 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012118 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.008890 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.009598 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.008102 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008998 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007562 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.011038 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.012235 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014758 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016701 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008883 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010025 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.009983 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011738 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011165 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013138 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011484 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007654 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.007613 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007832 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007583 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007808 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007917 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009032 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009609 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013380 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014689 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008189 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009554 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008948 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010509 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007492 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013587 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015587 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021873 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024597 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012584 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017146 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020165 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010885 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.012809 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007568 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009228 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011774 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015318 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023994 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011693 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019973 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014560 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009373 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025581 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013579 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015577 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024581 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012576 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020152 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.012801 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008896 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009604 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.008107 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.009004 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007566 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011045 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012243 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014768 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016712 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008889 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010031 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.009989 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011746 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009431 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008644 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.007608 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007827 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007487 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009222 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013983 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017207 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.027338 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014076 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023661 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.016021 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021116 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021859 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013483 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008314 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007463 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009425 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015545 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017135 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008639 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010484 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010878 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.007463 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= 0.295013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291930 7.943818 2 0.295119 8.030608 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= 0.295119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291931 7.943847 2 0.295121 8.030638 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.078086534862564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9870 % Double Excitation Contribution (+/-): 0.7650 % / 2.2480 % ||T1||/||T2|| : 5.6736 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 | | 0.535175 | | 2 3 | 2 1 | 97 | | -0.372216 | | 3 2 | 1 1 | 65 | | 0.535175 | | 3 2 | 2 1 | 66 | | -0.372216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007846 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013907 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018084 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028441 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014620 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024687 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016943 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011928 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007925 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012746 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007628 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016538 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020330 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025477 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009552 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013014 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018021 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020994 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011600 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013626 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007889 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009507 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008226 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009644 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009000 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012138 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018782 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010323 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016917 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010715 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008394 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008674 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009317 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007304 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008115 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011485 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012518 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015541 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017435 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008981 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010070 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010312 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012071 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011530 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013525 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012746 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016538 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025477 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020994 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013626 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009507 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.006998 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008108 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009109 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009987 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011501 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007180 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008010 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007235 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008493 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008226 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009644 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008394 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008227 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007689 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009191 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009862 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008674 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009317 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007304 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008115 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011485 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012518 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015541 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017435 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008981 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010070 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010312 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012071 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011530 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013525 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007920 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010998 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011135 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016519 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009397 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012039 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014434 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008245 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008227 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007689 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007846 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013907 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018084 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028441 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014620 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024687 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016943 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011928 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007628 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007920 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010998 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016519 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009397 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014434 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008245 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.006998 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008108 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009109 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009987 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011501 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007180 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008010 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007234 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008493 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009191 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009862 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007925 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009000 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012138 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018782 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010323 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016917 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010715 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020330 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011135 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009552 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018021 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012039 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011600 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.006943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8720 % Double Excitation Contribution (+/-): 0.7991 % / 2.3289 % ||T1||/||T2|| : 5.5650 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 | | -0.545652 | | 2 3 | 2 1 | 97 | | 0.367866 | | 3 2 | 1 1 | 65 | | 0.545651 | | 3 2 | 2 1 | 66 | | -0.367866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008010 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014786 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018924 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029383 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015123 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025342 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017337 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012213 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008099 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013091 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008085 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016981 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021270 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026118 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010001 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013332 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018815 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021445 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012002 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013880 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008201 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009683 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008124 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009522 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009870 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012702 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019086 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010485 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016943 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010644 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008369 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008874 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009527 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007468 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008314 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.011743 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.012782 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015884 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017810 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009154 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.010259 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010518 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012312 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011749 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013781 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013091 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016981 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026118 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013332 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021445 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013880 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009683 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008062 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009036 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009897 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011387 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007117 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007928 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007153 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008399 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008124 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009522 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008369 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008455 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007447 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009412 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010085 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008874 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009527 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007468 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008314 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011743 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012782 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015884 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017810 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009154 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010259 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010518 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012312 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011749 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013781 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007927 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011052 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011445 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016473 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009438 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012402 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014326 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008078 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008455 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007447 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008010 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014786 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018924 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029383 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015123 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025342 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017337 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012213 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008085 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007927 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011052 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016473 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009438 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014326 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008078 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008062 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009036 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009897 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011387 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007117 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007928 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007153 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008399 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009412 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.010085 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008099 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009870 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012702 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019086 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010485 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016943 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010644 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021270 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011445 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010001 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018815 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012402 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012002 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.007074 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291937 7.944002 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.081270339541973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9907 % Double Excitation Contribution (+/-): 0.7639 % / 2.2454 % ||T1||/||T2|| : 5.6772 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 | | 0.535186 | | 2 3 | 2 1 | 97 | | -0.372233 | | 3 2 | 1 1 | 65 | | 0.535186 | | 3 2 | 2 1 | 66 | | -0.372232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007845 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013891 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018065 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028417 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014607 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024674 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016939 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011924 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007924 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012728 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007616 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020305 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025453 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009540 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013002 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018007 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020984 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011596 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013623 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007886 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009504 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008224 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009642 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008989 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012127 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018767 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010316 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016910 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010713 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008392 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008663 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009306 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007294 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008106 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011476 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012508 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015529 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017424 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008977 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010066 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010308 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012066 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011527 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013521 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012728 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025453 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013002 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020984 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013623 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009504 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.006992 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008102 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009102 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009981 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011494 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007177 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008007 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007232 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008490 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008224 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009642 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008392 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008223 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007687 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.009181 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.009852 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008663 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009306 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.007294 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.008106 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011476 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012508 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015529 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017424 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.008977 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010066 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010308 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012066 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011527 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013521 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007909 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010987 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011123 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016506 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009390 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012031 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014428 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008243 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008223 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007687 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007845 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013891 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018065 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028417 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014607 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024674 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016939 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011924 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007616 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007909 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010987 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016506 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009390 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014428 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008243 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.006992 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008102 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009102 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009981 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011494 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007177 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008007 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007232 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008490 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.009181 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009852 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007924 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008989 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012127 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018767 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010316 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016910 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010713 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020305 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011123 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009540 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018007 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012031 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011596 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.006939 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9888902805 Total MP2 energy: -107.3626203897 Total CC2 energy: -107.3672696136 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2125484 | 5.78374 | 46648.978 | 91.59 | | ^1A1 | 2 | 0.2621250 | 7.13278 | 57529.785 | 91.83 | | ^1A1 | 3 | 0.2667504 | 7.25865 | 58544.934 | 90.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2114725 | 5.75446 | 46412.856 | 96.69 | | ^3A1 | 2 | 0.2581386 | 7.02431 | 56654.878 | 97.18 | | ^3A1 | 3 | 0.2611759 | 7.10696 | 57321.487 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1988502 | 5.41099 | 43642.580 | 91.41 | | ^1B1 | 2 | 0.2766377 | 7.52770 | 60714.967 | 91.73 | | ^1B1 | 3 | 0.2800257 | 7.61989 | 61458.539 | 91.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1984730 | 5.40073 | 43559.790 | 96.83 | | ^3B1 | 2 | 0.2758095 | 7.50516 | 60533.196 | 96.84 | | ^3B1 | 3 | 0.2779732 | 7.56404 | 61008.064 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1988502 | 5.41099 | 43642.580 | 91.41 | | ^1B2 | 2 | 0.2766377 | 7.52770 | 60714.967 | 91.73 | | ^1B2 | 3 | 0.2800257 | 7.61989 | 61458.539 | 91.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1984730 | 5.40073 | 43559.790 | 96.83 | | ^3B2 | 2 | 0.2758095 | 7.50516 | 60533.196 | 96.84 | | ^3B2 | 3 | 0.2779732 | 7.56404 | 61008.064 | 96.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2621252 | 7.13279 | 57529.835 | 91.51 | | ^1A2 | 2 | 0.2633476 | 7.16605 | 57798.112 | 91.76 | | ^1A2 | 3 | 0.3285303 | 8.93976 | 72104.069 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2611739 | 7.10690 | 57321.053 | 97.03 | | ^3A2 | 2 | 0.2631294 | 7.16011 | 57750.224 | 96.90 | | ^3A2 | 3 | 0.3282719 | 8.93273 | 72047.352 | 96.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1547212279 2 ^1A1 -107.1051446215 3 ^1A1 -107.1005192635 1 ^3A1 -107.1557970817 2 ^3A1 -107.1091309933 3 ^3A1 -107.1060937009 1 ^1B1 -107.1684193857 2 ^1B1 -107.0906318671 3 ^1B1 -107.0872439022 1 ^3B1 -107.1687966068 2 ^3B1 -107.0914600782 3 ^3B1 -107.0892964173 1 ^1B2 -107.1684193857 2 ^1B2 -107.0906318671 3 ^1B2 -107.0872439022 1 ^3B2 -107.1687966068 2 ^3B2 -107.0914600782 3 ^3B2 -107.0892964173 1 ^1A2 -107.1051443964 2 ^1A2 -107.1039220340 3 ^1A2 -107.0387392998 1 ^3A2 -107.1060956780 2 ^3A2 -107.1041402291 3 ^3A2 -107.0389977228 Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3672696136 Total CCSD energy: -107.3619094733 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2538733 | 6.90824 | 55718.752 | 95.24 | | ^1A1 | 2 | 0.2963128 | 8.06308 | 65033.134 | 95.14 | | ^1A1 | 3 | 0.3114405 | 8.47473 | 68353.278 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2507418 | 6.82303 | 55031.454 | 98.35 | | ^3A1 | 2 | 0.2881790 | 7.84175 | 63247.972 | 98.53 | | ^3A1 | 3 | 0.2933723 | 7.98307 | 64387.785 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2368090 | 6.44390 | 51973.566 | 95.06 | | ^1B1 | 2 | 0.3142644 | 8.55157 | 68973.055 | 95.27 | | ^1B1 | 3 | 0.3171635 | 8.63046 | 69609.343 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2344605 | 6.37999 | 51458.132 | 98.35 | | ^3B1 | 2 | 0.3118454 | 8.48575 | 68442.158 | 98.41 | | ^3B1 | 3 | 0.3134049 | 8.52818 | 68784.420 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2368090 | 6.44390 | 51973.566 | 95.06 | | ^1B2 | 2 | 0.3142644 | 8.55157 | 68973.055 | 95.27 | | ^1B2 | 3 | 0.3171635 | 8.63046 | 69609.343 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2344605 | 6.37999 | 51458.132 | 98.35 | | ^3B2 | 2 | 0.3118454 | 8.48575 | 68442.158 | 98.41 | | ^3B2 | 3 | 0.3134049 | 8.52818 | 68784.420 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2963139 | 8.06311 | 65033.381 | 95.00 | | ^1A2 | 2 | 0.2975506 | 8.09676 | 65304.814 | 95.22 | | ^1A2 | 3 | 0.3706407 | 10.08565 | 81346.237 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2933709 | 7.98303 | 64387.472 | 98.45 | | ^3A2 | 2 | 0.2971769 | 8.08660 | 65222.799 | 98.38 | | ^3A2 | 3 | 0.3699695 | 10.06738 | 81198.918 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1080361589 2 ^1A1 -107.0655967087 3 ^1A1 -107.0504690187 1 ^3A1 -107.1111677180 2 ^3A1 -107.0737305038 3 ^3A1 -107.0685371373 1 ^1B1 -107.1251004805 2 ^1B1 -107.0476451093 3 ^1B1 -107.0447459648 1 ^3B1 -107.1274489712 2 ^3B1 -107.0500640535 3 ^3B1 -107.0485045905 1 ^1B2 -107.1251004805 2 ^1B2 -107.0476451093 3 ^1B2 -107.0447459648 1 ^3B2 -107.1274489712 2 ^3B2 -107.0500640535 3 ^3B2 -107.0485045905 1 ^1A2 -107.0655955821 2 ^1A2 -107.0643588441 3 ^1A2 -106.9912687423 1 ^3A2 -107.0685385629 2 ^3A2 -107.0647325340 3 ^3A2 -106.9919399792 Total SCF energy: -106.9888902805 Total RSTAR energy: -107.3619094733 Total CC3 energy: -107.3732070616 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2483889 | 6.75900 | 54515.055 | 90.61 | | ^1A1 | 2 | 0.2939751 | 7.99947 | 64520.068 | 91.31 | | ^1A1 | 3 | 0.3053639 | 8.30937 | 67019.619 | 89.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2462691 | 6.70132 | 54049.820 | 96.37 | | ^3A1 | 2 | 0.2876772 | 7.82809 | 63137.846 | 97.15 | | ^3A1 | 3 | 0.2919361 | 7.94399 | 64072.570 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2328203 | 6.33536 | 51098.152 | 90.67 | | ^1B1 | 2 | 0.3105803 | 8.45132 | 68164.497 | 91.03 | | ^1B1 | 3 | 0.3147027 | 8.56350 | 69069.264 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2313606 | 6.29564 | 50777.789 | 96.62 | | ^3B1 | 2 | 0.3089514 | 8.40699 | 67806.989 | 96.71 | | ^3B1 | 3 | 0.3116173 | 8.47954 | 68392.096 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2328203 | 6.33536 | 51098.152 | 90.67 | | ^1B2 | 2 | 0.3105803 | 8.45132 | 68164.497 | 91.03 | | ^1B2 | 3 | 0.3147027 | 8.56350 | 69069.264 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2313606 | 6.29564 | 50777.789 | 96.62 | | ^3B2 | 2 | 0.3089514 | 8.40699 | 67806.989 | 96.71 | | ^3B2 | 3 | 0.3116173 | 8.47954 | 68392.096 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2939772 | 7.99953 | 64520.529 | 90.99 | | ^1A2 | 2 | 0.2952866 | 8.03516 | 64807.926 | 91.17 | | ^1A2 | 3 | 0.3677163 | 10.00607 | 80704.407 | 90.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2919367 | 7.94400 | 64072.704 | 96.99 | | ^3A2 | 2 | 0.2951205 | 8.03064 | 64771.468 | 96.87 | | ^3A2 | 3 | 0.3672662 | 9.99382 | 80605.615 | 96.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1248181926 2 ^1A1 -107.0792319978 3 ^1A1 -107.0678432046 1 ^3A1 -107.1269379595 2 ^3A1 -107.0855298674 3 ^3A1 -107.0812709488 1 ^1B1 -107.1403867463 2 ^1B1 -107.0626267594 3 ^1B1 -107.0585043360 1 ^3B1 -107.1418464298 2 ^3B1 -107.0642556835 3 ^3B1 -107.0615897412 1 ^1B2 -107.1403867463 2 ^1B2 -107.0626267594 3 ^1B2 -107.0585043360 1 ^3B2 -107.1418464298 2 ^3B2 -107.0642556835 3 ^3B2 -107.0615897412 1 ^1A2 -107.0792298998 2 ^1A2 -107.0779204224 3 ^1A2 -107.0054907222 1 ^3A2 -107.0812703395 2 ^3A2 -107.0780865349 3 ^3A2 -107.0059408519 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67481.070 17494.570 Date and time (Linux) : Thu Jan 23 12:23:54 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 44 minutes 48 seconds Total wall time used in DALTON: 4 hours 51 minutes 37 seconds Date and time (Linux) : Thu Jan 23 12:23:54 2020 Host name : nazare073.cluster