************************************************************************ *************** 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 07:32:28 2020 Host name : nazare076.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 3.400 ******************************************************************* *********** 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 0.91696943 Isotope 1 3 : 0.00000000 0.00000000 -2.48303057 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 -2.4830305652 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.586438 0.000000 1.000000 0.000000 IC 16.586438 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30469.41 MHz ( 1.016350 cm-1) @ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616 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 4.26 seconds Total CPU time used in HERMIT: 4.54 seconds Total wall time used in HERMIT: 1.18 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 -26.383016 -2.485036 -1.599388 -0.728480 -0.183492 -0.109788 Huckel EWMO eigenvalues for symmetry : 2 -0.734363 -0.125637 Huckel EWMO eigenvalues for symmetry : 3 -0.734363 -0.125637 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:32:29 2020 Host name : nazare076.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 0.57 seconds @ 1 -106.870605684 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975123 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.949645564 9.82D-01 -7.90D-02 4 1 1 0 Virial theorem: -V/T = 2.017563 @ MULPOP Li 0.62; F -0.62; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.977610153 8.01D-02 -2.80D-02 4 1 1 0 Virial theorem: -V/T = 2.002351 @ MULPOP Li 0.63; F -0.63; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.978213964 2.25D-02 -6.04D-04 4 1 1 0 Virial theorem: -V/T = 2.001199 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.978269471 4.07D-03 -5.55D-05 4 1 1 0 Virial theorem: -V/T = 2.001399 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.978273184 9.51D-04 -3.71D-06 4 1 1 0 Virial theorem: -V/T = 2.001388 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.978273347 2.14D-04 -1.62D-07 4 1 1 0 Virial theorem: -V/T = 2.001387 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.978273352 5.71D-05 -5.92D-09 4 1 1 0 Virial theorem: -V/T = 2.001390 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.978273353 8.16D-06 -6.59D-10 4 1 1 0 Virial theorem: -V/T = 2.001389 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.978273353 1.17D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 2.001389 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 11 -106.978273353 3.54D-07 -3.55D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.978273353160 3.54D-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 -26.09527861 -2.46838932 -1.35063311 -0.46878382 -0.01456755 0.04637019 0.05431037 0.13009075 0.16224760 0.17558812 0.22807121 0.33082719 0.40772498 0.44671999 0.48452277 0.50137720 0.62422480 0.66974633 0.79763133 0.83610835 0.97989843 1.09329451 1.21729300 1.22521129 2 B1 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719 0.45324106 0.47848801 0.58269078 0.64844780 0.91265624 0.99292086 1.23182852 1.33017049 1.34345093 1.43812109 1.45564265 1.96714541 2.42648538 2.69240760 4.27935800 4.73780218 3 B2 -0.45147878 0.02889519 0.09831064 0.19814992 0.27450719 0.45324106 0.47848801 0.58269078 0.64844780 0.91265624 0.99292086 1.23182852 1.33017049 1.34345093 1.43812109 1.45564265 1.96714541 2.42648538 2.69240760 4.27935800 4.73780218 4 A2 0.16224760 0.44671999 0.50137720 0.97989843 1.21729300 1.22521129 1.33580994 1.95325504 2.04426721 4.82653027 5.66420612 12.15750951 12.16003923 15.21336463 15.50226792 31.70381058 E(LUMO) : -0.01456755 au (symmetry 1) - E(HOMO) : -0.45147878 au (symmetry 2) ------------------------------------------ gap : 0.43691123 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.508 0.907 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.978273353160 @ Nuclear repulsion: 7.941176470588 @ Electronic energy: -114.919449823748 @ Final gradient norm: 0.000000354111 Date and time (Linux) : Thu Jan 23 07:32:30 2020 Host name : nazare076.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 1.0040 -0.0183 0.0074 -0.0040 -0.0417 0.0399 2 Li :s 0.0000 0.0115 0.0277 -0.1093 -0.1326 0.0703 0.0478 3 Li :s 0.0002 0.0248 0.0306 -0.3306 -6.8336 -26.0076 24.9273 4 Li :s 0.0000 -0.0005 0.0301 0.3155 11.9926 46.6756 -44.1701 5 Li :s -0.0000 0.0001 -0.0013 -0.0094 -1.9612 -4.7011 4.8248 6 Li :pz 0.0000 -0.0224 0.0122 -0.0485 0.0276 -0.0308 0.0130 7 Li :pz 0.0002 0.0422 0.0290 -0.0928 0.1153 0.2294 0.2602 8 Li :pz -0.0000 0.0032 0.0052 0.0189 0.1025 -1.1224 -0.4803 9 Li :pz 0.0000 -0.0008 -0.0007 0.0046 0.3694 1.1371 0.9366 10 Li :dxx 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031 11 Li :dyy 0.0000 -0.0003 -0.0016 0.0022 0.0251 0.0757 0.0031 12 Li :dzz -0.0000 -0.0017 0.0038 -0.0070 -0.0091 0.0010 -0.1566 13 Li :dxx -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043 14 Li :dyy -0.0001 -0.0055 -0.0078 0.0287 -0.1172 -0.3781 0.0043 15 Li :dzz 0.0002 -0.0074 0.0046 -0.0237 0.0359 0.0213 0.7611 16 Li :dxx -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448 17 Li :dyy -0.0000 -0.0002 -0.0045 -0.0443 -1.2985 -5.0511 4.9448 18 Li :dzz -0.0000 -0.0001 -0.0010 -0.0167 -1.3735 -5.1713 4.6000 19 Li :fxxz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102 20 Li :fyyz 0.0000 -0.0027 -0.0015 0.0077 -0.0011 -0.0158 -0.0102 22 Li :fxxz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139 23 Li :fyyz -0.0000 -0.0038 -0.0018 -0.0014 0.0044 0.0216 0.0139 24 Li :fzzz 0.0000 -0.0036 0.0006 0.0071 0.0054 0.0425 0.0292 25 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096 26 Li :g500 0.0000 0.0005 0.0005 -0.0032 0.0120 0.0348 0.0192 27 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367 28 Li :g500 0.0000 0.0002 0.0003 -0.0016 0.0060 0.0174 0.0096 29 Li :g500 -0.0000 0.0008 -0.0004 0.0017 0.0006 0.0075 -0.0367 30 Li :g500 -0.0000 0.0004 0.0005 0.0015 -0.0054 -0.0063 -0.0434 31 F :s 1.0018 -0.0001 -0.0083 0.0000 0.0000 -0.0009 -0.0004 32 F :s 0.0068 0.0095 0.9401 0.0574 0.0205 -0.0330 -0.0385 33 F :s 0.0000 -0.0000 0.0091 0.0052 0.0011 0.0117 0.0065 34 F :s -0.0025 -0.0010 -0.0134 -0.0016 0.0081 0.0453 0.0364 35 F :s -0.0035 0.0026 -0.0130 0.0292 -0.0261 -0.2947 -0.2320 36 F :pz -0.0021 -0.0065 -0.0175 0.9113 -0.0340 0.0295 -0.0096 37 F :pz 0.0011 0.0019 0.0026 0.0001 0.0053 0.0197 0.0150 38 F :pz 0.0011 -0.0061 -0.0119 -0.0400 -0.0226 -0.0911 -0.0676 39 F :pz 0.0006 0.0002 0.0109 0.0544 0.0142 0.1230 0.0938 46 F :dxx 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123 47 F :dyy 0.0002 -0.0003 0.0065 0.0032 0.0015 0.0171 0.0123 48 F :dzz 0.0002 0.0011 0.0082 -0.0030 0.0024 0.0161 0.0106 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0444 0.0000 0.0805 -0.0057 0.0411 -0.0004 0.0000 2 Li :s 0.0507 0.0000 0.3320 -0.0649 0.0353 0.2679 0.0000 3 Li :s 27.4655 -0.0000 58.8853 11.4844 44.4139 -56.0314 -0.0000 4 Li :s -48.0229 0.0000-101.1006 -18.8367 -76.3209 98.8442 0.0000 5 Li :s 3.7176 -0.0000 6.5864 1.3535 3.9811 -4.6903 -0.0000 6 Li :pz -0.0288 -0.0000 -0.0375 -0.0097 0.0950 -0.0049 -0.0000 7 Li :pz 0.2365 0.0000 -0.8533 1.9366 1.2170 1.5217 0.0000 8 Li :pz -1.5793 0.0000 1.3842 -2.2426 -1.6638 -1.1194 0.0000 9 Li :pz 0.9187 -0.0000 -0.5752 0.7276 0.5339 0.3106 -0.0000 10 Li :dxx -0.1521 0.3928 -0.0525 0.2528 -0.1462 -0.3486 0.8424 11 Li :dyy -0.1521 -0.3928 -0.0525 0.2528 -0.1462 -0.3486 -0.8424 12 Li :dzz 0.1821 -0.0000 -0.0948 -0.5004 0.5042 0.1522 -0.0000 13 Li :dxx 0.6979 -1.7600 0.3217 -1.2110 0.7773 1.4549 -3.9072 14 Li :dyy 0.6979 1.7600 0.3217 -1.2110 0.7773 1.4549 3.9072 15 Li :dzz -0.8106 0.0000 0.4541 3.0101 -2.3457 -0.2150 0.0000 16 Li :dxx 5.1415 0.8927 11.7862 2.5751 9.0834 -12.6408 0.8429 17 Li :dyy 5.1415 -0.8927 11.7862 2.5751 9.0834 -12.6408 -0.8429 18 Li :dzz 6.0357 -0.0000 11.6126 1.0519 9.8891 -12.1053 -0.0000 19 Li :fxxz -0.0270 0.0161 0.0327 -0.0380 -0.0484 -0.0267 -0.0734 20 Li :fyyz -0.0270 -0.0161 0.0327 -0.0380 -0.0484 -0.0267 0.0734 21 Li :fzzz -0.0227 0.0000 0.0232 0.0377 -0.0375 0.0172 0.0000 22 Li :fxxz 0.0789 -0.0501 -0.0717 -0.1016 0.1274 -0.1281 0.2858 23 Li :fyyz 0.0789 0.0501 -0.0717 -0.1016 0.1274 -0.1281 -0.2858 24 Li :fzzz 0.0487 -0.0000 -0.0935 0.2465 0.1527 0.3197 -0.0000 25 Li :g500 -0.0421 0.1342 -0.0002 0.0891 -0.0433 -0.1287 0.2940 26 Li :g500 -0.0842 -0.0000 -0.0003 0.1781 -0.0865 -0.2574 -0.0000 27 Li :g500 0.0290 0.1335 -0.0142 -0.1124 0.1417 -0.1106 0.2897 28 Li :g500 -0.0421 -0.1342 -0.0002 0.0891 -0.0433 -0.1287 -0.2940 29 Li :g500 0.0290 -0.1335 -0.0142 -0.1124 0.1417 -0.1106 -0.2897 30 Li :g500 0.0709 -0.0000 -0.0187 -0.1504 0.1943 0.0693 -0.0000 31 F :s -0.0018 0.0000 0.0018 -0.0038 -0.0051 -0.0127 0.0000 32 F :s 0.0499 0.0000 -0.0075 0.1224 -0.1273 -0.0952 0.0000 33 F :s 0.0186 -0.0000 -0.0248 0.0878 0.0474 0.1615 -0.0000 34 F :s -0.0301 -0.0000 -0.0607 0.4667 0.0032 0.4184 -0.0000 35 F :s 0.0627 -0.0000 0.4117 -2.7170 -0.4630 -3.1057 -0.0000 36 F :pz -0.0777 -0.0000 0.0659 0.0462 0.1495 0.0700 -0.0000 37 F :pz -0.0197 -0.0000 -0.0267 0.0992 -0.0272 0.0288 0.0000 38 F :pz 0.0939 0.0000 0.1176 -0.4724 0.1254 -0.1404 0.0000 39 F :pz -0.1085 0.0000 -0.1405 1.1988 0.0451 0.9602 0.0000 43 F :dxx 0.0009 0.0003 -0.0018 0.0077 0.0033 0.0125 -0.0000 44 F :dyy 0.0009 -0.0003 -0.0018 0.0077 0.0033 0.0125 0.0000 45 F :dzz 0.0018 -0.0000 -0.0019 0.0042 0.0041 0.0112 -0.0000 46 F :dxx 0.0038 0.0025 -0.0264 0.1519 0.0359 0.1954 -0.0038 47 F :dyy 0.0038 -0.0025 -0.0264 0.1519 0.0359 0.1954 0.0038 48 F :dzz 0.0135 0.0000 -0.0311 0.1074 0.0440 0.1709 0.0000 52 F :fxxz -0.0082 0.0002 -0.0112 0.0468 -0.0095 0.0157 0.0004 53 F :fyyz -0.0082 -0.0002 -0.0112 0.0468 -0.0095 0.0157 -0.0004 54 F :fzzz -0.0101 -0.0000 -0.0117 0.0495 -0.0131 0.0148 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 -0.0000 2 Li :px -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 0.0000 3 Li :px -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 0.0000 4 Li :px 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 -0.0000 5 Li :dxz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 0.0000 6 Li :dxz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 0.0000 7 Li :dxz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 0.0000 8 Li :fxxx 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804 9 Li :fxyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413 10 Li :fxzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 0.0000 11 Li :fxxx 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620 12 Li :fxyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861 13 Li :fxzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 0.0000 14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074 15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223 16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 -0.0000 17 F :px -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 0.0000 18 F :px 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 0.0000 19 F :px 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 -0.0000 20 F :px -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 -0.0000 23 F :dxz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 0.0000 27 F :fxxx -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000 28 F :fxyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001 29 F :fxzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1157 -0.3228 0.0071 -0.0540 2 Li :px 0.3227 0.2934 -0.4529 -0.0885 3 Li :px 0.5119 -2.3280 -0.1694 -0.0390 4 Li :px -0.1461 0.6306 0.0458 0.0048 5 Li :dxz -1.2679 -0.1659 -0.3706 -3.0890 6 Li :dxz 5.8628 1.1315 0.8529 11.6244 7 Li :dxz -0.7804 -0.1427 -0.7070 -1.3094 8 Li :fxxx 0.0952 -0.1527 0.0222 -0.0194 9 Li :fxyy 0.0952 -0.1527 0.0222 -0.0194 10 Li :fxzz -0.2215 -0.2445 -0.1125 0.1671 11 Li :fxxx -0.3032 0.4197 0.0712 0.0344 12 Li :fxyy -0.3032 0.4197 0.0712 0.0344 13 Li :fxzz 0.7809 0.7329 -0.5341 0.0919 14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741 17 F :px -0.2668 -0.0826 -0.4035 0.1573 18 F :px -0.1142 -0.0381 0.9359 -0.2721 19 F :px 0.4700 0.1488 -4.2480 1.2181 20 F :px -0.8660 -0.3295 3.1627 -0.8445 23 F :dxz -0.0228 -0.0059 -0.0560 0.0001 24 F :fxxx -0.0008 0.0000 0.0185 -0.0046 25 F :fxyy -0.0008 0.0000 0.0185 -0.0046 26 F :fxzz -0.0026 -0.0012 0.0165 -0.0046 27 F :fxxx -0.0477 -0.0152 0.4311 -0.1210 28 F :fxyy -0.0477 -0.0152 0.4311 -0.1210 29 F :fxzz -0.0394 -0.0108 0.4394 -0.1249 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0165 -0.0178 -0.0676 -0.0300 -0.1084 -0.0318 0.0000 2 Li :py -0.0382 -0.1655 0.2856 0.0458 -1.6600 -0.1890 -0.0000 3 Li :py -0.0367 0.4589 -2.0613 -0.6985 2.7548 0.1885 -0.0000 4 Li :py 0.0035 -1.2173 1.3155 0.2693 -0.9638 -0.0519 0.0000 5 Li :dyz -0.0199 0.1207 0.1644 -0.8261 -0.2220 1.4646 -0.0000 6 Li :dyz 0.0353 -0.5249 -0.6906 3.7275 1.1313 -6.7507 -0.0000 7 Li :dyz -0.0419 0.2784 0.4933 -1.7940 -0.2667 1.5164 -0.0000 8 Li :fxxy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 0.2413 9 Li :fyyy 0.0006 0.0089 -0.0290 -0.0005 0.0753 0.0390 -0.0804 10 Li :fyzz -0.0043 0.0091 -0.0257 -0.0498 0.0768 -0.1273 -0.0000 11 Li :fxxy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 -0.7861 12 Li :fyyy 0.0021 -0.0228 0.0638 -0.0035 -0.1913 -0.1337 0.2620 13 Li :fyzz -0.0059 -0.0192 0.0580 0.1195 -0.1920 0.5419 -0.0000 14 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 0.0223 15 Li :g500 -0.0028 0.0409 0.0536 -0.2829 -0.0791 0.5107 -0.0074 16 Li :g500 -0.0053 0.0415 0.0539 -0.2870 -0.0802 0.5147 0.0000 17 F :py -0.9227 0.0579 0.0757 0.1866 0.0631 0.0236 -0.0000 18 F :py 0.0045 -0.0022 0.0007 0.0582 -0.0026 -0.0101 -0.0000 19 F :py 0.0183 0.0103 -0.0047 -0.2864 0.0151 0.0355 0.0000 20 F :py -0.0651 0.0043 0.0134 0.1793 0.0238 -0.1405 0.0000 23 F :dyz 0.0079 0.0025 0.0030 -0.0164 0.0073 0.0223 -0.0000 27 F :fxxy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 0.0001 28 F :fyyy -0.0023 -0.0011 0.0004 0.0302 -0.0012 -0.0045 -0.0000 29 F :fyzz -0.0035 -0.0014 0.0007 0.0330 -0.0032 -0.0001 0.0000 Orbital 8 9 10 11 1 Li :py 0.1157 -0.3228 0.0071 -0.0540 2 Li :py 0.3227 0.2934 -0.4529 -0.0885 3 Li :py 0.5119 -2.3280 -0.1694 -0.0390 4 Li :py -0.1461 0.6306 0.0458 0.0048 5 Li :dyz -1.2679 -0.1659 -0.3706 -3.0890 6 Li :dyz 5.8628 1.1315 0.8529 11.6244 7 Li :dyz -0.7804 -0.1427 -0.7070 -1.3094 8 Li :fxxy 0.0952 -0.1527 0.0222 -0.0194 9 Li :fyyy 0.0952 -0.1527 0.0222 -0.0194 10 Li :fyzz -0.2215 -0.2445 -0.1125 0.1671 11 Li :fxxy -0.3032 0.4197 0.0712 0.0344 12 Li :fyyy -0.3032 0.4197 0.0712 0.0344 13 Li :fyzz 0.7809 0.7329 -0.5341 0.0919 14 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 15 Li :g500 -0.4290 -0.0668 -0.1252 -1.0617 16 Li :g500 -0.4408 -0.0719 -0.1796 -1.0741 17 F :py -0.2668 -0.0826 -0.4035 0.1573 18 F :py -0.1142 -0.0381 0.9359 -0.2721 19 F :py 0.4700 0.1488 -4.2480 1.2181 20 F :py -0.8660 -0.3295 3.1627 -0.8445 23 F :dyz -0.0228 -0.0059 -0.0560 0.0001 24 F :fxxy -0.0008 0.0000 0.0185 -0.0046 25 F :fyyy -0.0008 0.0000 0.0185 -0.0046 26 F :fyzz -0.0026 -0.0012 0.0165 -0.0046 27 F :fxxy -0.0477 -0.0152 0.4311 -0.1210 28 F :fyyy -0.0477 -0.0152 0.4311 -0.1210 29 F :fyzz -0.0394 -0.0108 0.4394 -0.1249 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7856 1.6848 0.7649 3.1031 0.0802 0.0000 0.2648 2 Li :dxy -3.5200 -7.8145 -3.6278 -11.5344 -0.3107 -0.0000 -0.9658 3 Li :dxy 1.7853 1.6858 0.7069 1.4541 0.0355 0.0000 0.1017 4 Li :fxyz 0.0323 -0.1468 0.3625 -0.1557 0.3170 -0.0000 1.5420 5 Li :fxyz -0.1003 0.5716 -1.1433 0.0854 -0.2313 -0.0000 -1.0179 6 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 -0.2887 0.0778 7 Li :g500 0.2684 0.5879 0.2654 1.0740 0.1343 0.2887 0.0778 8 Li :g500 0.2670 0.5793 0.2964 1.0798 -0.5936 0.0000 0.1800 10 F :dxy 0.0007 -0.0000 -0.0037 0.0002 -0.0066 -0.0000 0.0119 11 F :dxy 0.0050 -0.0077 0.0031 0.0034 -0.0749 -0.0000 0.1222 13 F :fxyz 0.0004 0.0007 0.0042 0.0010 -0.0231 0.0000 0.0033 Orbital 8 9 10 1 Li :dxy -0.8327 -0.0690 0.1165 2 Li :dxy 9.9270 0.9599 -0.4560 3 Li :dxy -0.9609 -0.0880 0.0411 4 Li :fxyz 0.0339 -0.2825 0.2045 5 Li :fxyz -0.0019 -0.0713 -0.1018 6 Li :g500 -1.0990 -0.0710 0.0337 7 Li :g500 -1.0990 -0.0710 0.0337 8 Li :g500 -1.0635 -0.4597 0.1408 9 F :dxy -0.0011 0.0031 -0.0233 10 F :dxy -0.0111 0.1148 -0.0239 11 F :dxy -0.1078 1.1747 -0.0036 12 F :fxyz 0.0010 -0.0005 -0.0938 13 F :fxyz -0.0060 0.0099 1.0532 14 F :g500 0.0021 -0.0259 -0.0161 15 F :g500 0.0021 -0.0259 -0.0161 16 F :g500 0.0025 -0.0254 -0.0168 Total CPU time used in SIRIUS : 2.60 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Thu Jan 23 07:32:30 2020 Host name : nazare076.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 : -107.3535426199160270 Iter. 1: Coupled cluster CC2 energy : -107.3533431635052295 Iter. 2: Coupled cluster CC2 energy : -107.3572071295632497 Iter. 3: Coupled cluster CC2 energy : -107.3587384024200873 Iter. 4: Coupled cluster CC2 energy : -107.3586672761520759 Iter. 5: Coupled cluster CC2 energy : -107.3586397220132795 Iter. 6: Coupled cluster CC2 energy : -107.3587002277429150 Iter. 7: Coupled cluster CC2 energy : -107.3587123123126048 Iter. 8: Coupled cluster CC2 energy : -107.3587083580319472 Iter. 9: Coupled cluster CC2 energy : -107.3587079449616510 Iter. 10: Coupled cluster CC2 energy : -107.3587074932804768 Iter. 11: Coupled cluster CC2 energy : -107.3587072187444988 Iter. 12: Coupled cluster CC2 energy : -107.3587073142762733 Iter. 13: Coupled cluster CC2 energy : -107.3587073364046205 Iter. 14: Coupled cluster CC2 energy : -107.3587072946863969 Iter. 15: Coupled cluster CC2 energy : -107.3587072897540935 CC2 energy converged to within 0.10D-07 is -107.358707289754 Final 2-norm of the CC vector function: 3.01027438D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total MP2 energy: -107.3535426199 Total CC2 energy: -107.3587072898 +--------------------------------------------+ ! 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1943885460 5.2895814101 2 0.2398442740 6.5264946915 3 0.2431893919 6.6175199798 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.164318743793785 @@ 1 2 -107.118863015713146 @@ 1 3 -107.115517897816289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0839 % Double Excitation Contribution : 8.9161 % ||T1||/||T2|| : 3.1962 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 | | 0.848661 | | 1 1 | 2 4 | 170 | | -0.383401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.065554 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081409 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.060184 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081409 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2943 % Double Excitation Contribution : 8.7057 % ||T1||/||T2|| : 3.2383 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 | | 0.570590 | | 2 2 | 2 1 | 226 | | 0.319838 | | 3 3 | 1 1 | 256 | | -0.570590 | | 3 3 | 2 1 | 257 | | -0.319838 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070296 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.191096 Printed all double excitations greater than 0.059011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1143 % Double Excitation Contribution : 9.8857 % ||T1||/||T2|| : 3.0192 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 | | 0.584438 | | 2 2 | 2 1 | 226 | | 0.302476 | | 3 3 | 1 1 | 256 | | 0.584438 | | 3 3 | 2 1 | 257 | | 0.302476 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070812 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.070812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.189857 Printed all double excitations greater than 0.062883 -------------------------- 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931214682 5.2551024701 2 0.2366963623 6.4408356563 3 0.2392734416 6.5109615508 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.165585821565699 @@ 1 2 -107.122010927431788 @@ 1 3 -107.119433848145690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5931 % Double Excitation Contribution (+/-): 1.2219 % / 2.1850 % ||T1||/||T2|| : 5.3247 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 | | 0.864568 | | 1 1 | 2 4 | 170 | | -0.398817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.038177 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.041345 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.038177 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.041345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution (+/-): 1.2499 % / 1.8297 % ||T1||/||T2|| : 5.6100 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 | | 0.573612 | | 2 2 | 2 1 | 226 | | 0.335345 | | 3 3 | 1 1 | 256 | | 0.573612 | | 3 3 | 2 1 | 257 | | 0.335345 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007220 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008474 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.009504 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007566 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007477 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011121 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007089 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012753 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013344 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007362 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009608 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010270 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015767 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016525 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009131 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009603 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.018010 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019152 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009694 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010295 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011389 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.012066 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.007397 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007746 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.013279 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.014418 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007424 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008054 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013956 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014856 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008130 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008575 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.007100 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007370 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007220 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008474 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009504 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007566 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007477 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011121 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007089 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012753 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013344 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007362 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009608 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010270 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015767 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016525 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009131 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009603 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018010 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019152 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009694 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010295 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011389 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012066 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007397 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007746 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013279 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014418 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007424 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008054 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013956 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014856 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008130 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008575 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007100 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007370 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009713 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028871 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008857 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022969 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021745 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007733 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007426 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007296 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013366 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012949 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011411 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027862 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022412 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008433 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028029 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025071 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010064 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007643 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018435 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019994 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.017158 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.018975 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022412 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008433 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017012 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016095 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011580 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007681 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010411 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011223 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008627 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.009875 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028029 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025071 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016095 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011580 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009985 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010064 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007643 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007681 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018435 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019994 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010411 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011223 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.017158 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018975 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008627 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009875 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009713 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.028871 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008857 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022969 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021745 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007733 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007426 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007296 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013366 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012949 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.007020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7818 % Double Excitation Contribution (+/-): 0.9847 % / 2.2335 % ||T1||/||T2|| : 5.4839 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 | | -0.583710 | | 2 2 | 2 1 | 226 | | -0.330207 | | 3 3 | 1 1 | 256 | | 0.583710 | | 3 3 | 2 1 | 257 | | 0.330207 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007449 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008627 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009736 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.007720 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.008848 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010026 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012720 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013931 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007606 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009746 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010557 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015889 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017077 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.008799 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.009744 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.018297 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019663 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009480 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010291 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011556 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012367 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007240 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007754 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.013536 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014743 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007313 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007994 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014233 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015170 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008024 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008495 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.007257 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007503 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007449 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008627 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009736 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007720 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008848 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.010026 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012720 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013931 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007606 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009746 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010557 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015889 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017077 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.008799 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009744 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018297 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019663 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009480 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010291 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.011556 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.012367 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007240 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007754 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013536 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014743 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007313 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007994 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014233 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015170 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008024 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008495 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007257 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007503 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010218 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.029929 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009164 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023547 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022217 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007896 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007565 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007436 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013569 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012928 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011295 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.031002 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008277 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024769 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024277 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.030931 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007362 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011118 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019210 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020263 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.018067 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018884 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008277 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024769 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018599 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011003 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.017267 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008378 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010606 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011070 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009063 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009224 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.024277 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.030931 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011003 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.017267 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010279 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007362 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.011118 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.008378 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019210 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020263 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010606 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011070 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.018067 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018884 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009063 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009224 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010218 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029929 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009164 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023547 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022217 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007896 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007565 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007436 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013569 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012928 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.007176 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778099729 4.8384554893 2 0.2568257914 6.9885852861 3 0.2598536052 7.0709762897 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.180897316842859 @@ 2 2 -107.101881498305318 @@ 2 3 -107.098853684543315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8472 % Double Excitation Contribution : 9.1528 % ||T1||/||T2|| : 3.1505 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 | | 0.846127 | | 1 2 | 2 1 | 126 | | -0.380459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.060764 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.094589 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.068171 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.062019 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.081898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2617 % Double Excitation Contribution : 8.7383 % ||T1||/||T2|| : 3.2317 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 | | 0.799726 | | 2 1 | 2 4 | 95 | | 0.462535 | | 2 1 | 3 4 | 96 | | 0.192929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062415 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077621 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2227 % Double Excitation Contribution : 8.7773 % ||T1||/||T2|| : 3.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.198570 | | 1 2 | 2 1 | 126 | | -0.206134 | | 1 2 | 3 1 | 127 | | -0.819189 | | 1 2 | 4 1 | 128 | | 0.291755 | | 1 2 | 7 1 | 131 | | 0.249546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.093538 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.064903 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064230 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.079702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059253 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774790906 4.8294517249 2 0.2561545238 6.9703191634 3 0.2578107444 7.0153872184 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.181228199104851 @@ 2 2 -107.102552765986360 @@ 2 3 -107.100896545388807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5829 % Double Excitation Contribution (+/-): 1.1051 % / 2.3120 % ||T1||/||T2|| : 5.3164 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 | | 0.867419 | | 1 2 | 2 1 | 126 | | -0.394128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.047479 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.038441 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7269 % Double Excitation Contribution (+/-): 1.0885 % / 2.1846 % ||T1||/||T2|| : 5.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 127 | | -0.214291 | | 2 1 | 1 4 | 94 | | 0.785709 | | 2 1 | 2 4 | 95 | | 0.461851 | | 2 1 | 3 4 | 96 | | 0.199131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038057 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7032 % Double Excitation Contribution (+/-): 1.0772 % / 2.2196 % ||T1||/||T2|| : 5.4160 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 | | -0.211522 | | 1 2 | 2 1 | 126 | | -0.204642 | | 1 2 | 3 1 | 127 | | -0.795810 | | 1 2 | 4 1 | 128 | | 0.299996 | | 1 2 | 7 1 | 131 | | 0.270104 | | 2 1 | 1 4 | 94 | | -0.222005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043022 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.038551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036314 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1778099729 4.8384554893 2 0.2568257914 6.9885852861 3 0.2598536052 7.0709762897 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.180897316842845 @@ 3 2 -107.101881498305318 @@ 3 3 -107.098853684543300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8472 % Double Excitation Contribution : 9.1528 % ||T1||/||T2|| : 3.1505 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 | | 0.846127 | | 1 3 | 2 1 | 142 | | -0.380459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.081898 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.060764 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.094589 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.068171 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.062019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2617 % Double Excitation Contribution : 8.7383 % ||T1||/||T2|| : 3.2317 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 | | 0.799726 | | 3 1 | 2 4 | 95 | | 0.462535 | | 3 1 | 3 4 | 96 | | 0.192929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062415 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079332 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2227 % Double Excitation Contribution : 8.7773 % ||T1||/||T2|| : 3.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.198570 | | 1 3 | 2 1 | 142 | | -0.206134 | | 1 3 | 3 1 | 143 | | -0.819189 | | 1 3 | 4 1 | 144 | | 0.291755 | | 1 3 | 7 1 | 147 | | 0.249546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.079702 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.093538 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.064903 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059253 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1774790906 4.8294517249 2 0.2561545238 6.9703191634 3 0.2578107444 7.0153872184 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.181228199104822 @@ 3 2 -107.102552765986360 @@ 3 3 -107.100896545388764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5829 % Double Excitation Contribution (+/-): 1.1051 % / 2.3120 % ||T1||/||T2|| : 5.3164 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 | | 0.867419 | | 1 3 | 2 1 | 142 | | -0.394128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041929 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.047479 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.038441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7269 % Double Excitation Contribution (+/-): 1.0885 % / 2.1846 % ||T1||/||T2|| : 5.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 143 | | -0.214291 | | 3 1 | 1 4 | 94 | | 0.785709 | | 3 1 | 2 4 | 95 | | 0.461851 | | 3 1 | 3 4 | 96 | | 0.199131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038180 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7032 % Double Excitation Contribution (+/-): 1.0772 % / 2.2196 % ||T1||/||T2|| : 5.4160 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 | | -0.211522 | | 1 3 | 2 1 | 142 | | -0.204642 | | 1 3 | 3 1 | 143 | | -0.795810 | | 1 3 | 4 1 | 144 | | 0.299996 | | 1 3 | 7 1 | 147 | | 0.270104 | | 3 1 | 1 4 | 94 | | -0.222005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.038551 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036314 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2398444083 6.5264983438 2 0.2410647566 6.5597057113 3 0.3067369923 8.3467381501 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.118862881491708 @@ 4 2 -107.117642533156044 @@ 4 3 -107.051970297408928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9413 % Double Excitation Contribution : 9.0587 % ||T1||/||T2|| : 3.1684 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 | | 0.569492 | | 2 3 | 2 1 | 97 | | 0.319226 | | 3 2 | 1 1 | 65 | | 0.569481 | | 3 2 | 2 1 | 66 | | 0.319220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064304 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.190726 Printed all double excitations greater than 0.060195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2051 % Double Excitation Contribution : 8.7949 % ||T1||/||T2|| : 3.2203 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 | | 0.572732 | | 2 3 | 2 1 | 97 | | 0.317112 | | 3 2 | 1 1 | 65 | | -0.572567 | | 3 2 | 2 1 | 66 | | -0.317020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.063895 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6062 % Double Excitation Contribution : 9.3938 % ||T1||/||T2|| : 3.1057 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 | | -0.340537 | | 2 3 | 2 1 | 97 | | 0.554061 | | 3 2 | 1 1 | 65 | | -0.340390 | | 3 2 | 2 1 | 66 | | 0.553819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.062030 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.062058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.190375 Printed all double excitations greater than 0.061299 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392717609 6.5109158153 2 0.2408889395 6.5549214836 3 0.3066849745 8.3453226725 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.119435528897384 @@ 4 2 -107.117818350292126 @@ 4 3 -107.052022315253836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution (+/-): 0.9847 % / 2.2336 % ||T1||/||T2|| : 5.4838 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 | | 0.583706 | | 2 3 | 2 1 | 97 | | 0.330267 | | 3 2 | 1 1 | 65 | | 0.583676 | | 3 2 | 2 1 | 66 | | 0.330250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.007448 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008625 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009734 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.007719 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016429 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018505 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032294 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010785 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023279 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021917 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007745 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007325 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007335 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014570 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008273 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016475 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024275 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028559 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007362 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009498 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019211 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020534 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.018067 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.019183 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008025 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008496 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007699 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009682 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016342 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012691 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011021 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009746 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010556 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015890 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017079 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018299 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019666 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011557 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012368 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013537 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014744 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014232 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015169 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007256 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007502 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014570 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016476 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028561 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009498 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020535 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.019184 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007608 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008801 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009746 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009483 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010294 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007242 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007756 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007315 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007996 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008026 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008497 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008848 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010025 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012719 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013929 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.009745 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010556 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015889 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017078 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.018298 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019664 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011556 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012367 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.013536 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014743 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014232 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015168 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008921 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011007 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014500 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010607 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011311 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009065 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009503 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007448 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008626 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009734 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007719 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016429 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018506 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032296 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010785 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023280 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021918 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007746 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008274 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008921 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014501 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011312 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009504 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007256 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007501 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007608 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008801 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009745 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009482 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010293 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007241 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007755 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007315 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007996 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008848 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010025 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012719 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013929 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007325 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007335 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007699 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009682 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016343 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012693 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011022 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024277 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011008 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007363 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019212 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010607 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.018068 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.007176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6520 % Double Excitation Contribution (+/-): 1.0122 % / 2.3358 % ||T1||/||T2|| : 5.3729 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 | | 0.589424 | | 2 3 | 2 1 | 97 | | 0.326213 | | 3 2 | 1 1 | 65 | | -0.589354 | | 3 2 | 2 1 | 66 | | -0.326178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007535 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008723 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009846 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.007806 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.018851 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019866 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033151 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011160 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023626 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022195 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.007848 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007410 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007421 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015087 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008613 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016982 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.025060 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029095 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007593 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009671 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019726 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020689 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.018379 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.019353 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007947 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008413 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010027 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010835 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016689 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012656 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010927 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009875 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010688 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016093 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017285 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018528 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019906 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.011687 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012507 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.013698 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014920 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014395 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015344 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007337 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007587 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015088 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016983 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029099 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009673 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020692 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.019355 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007549 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008743 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009665 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009403 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010196 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007689 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007920 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007948 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008414 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008973 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010158 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.012893 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014105 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009874 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010687 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016090 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017282 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018526 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019902 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.011686 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012505 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.013697 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014918 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014394 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015342 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009341 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011252 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014569 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010838 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011116 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009028 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009344 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007536 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008724 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009846 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007807 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.018851 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019868 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033155 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011162 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023630 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022197 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007849 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008613 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009342 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014571 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011116 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009345 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007337 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007586 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007548 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.008743 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.009665 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009403 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010196 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007688 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007920 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008973 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010158 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012895 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014107 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007410 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007422 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010029 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010837 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016691 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012657 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010928 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.025064 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011253 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007595 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019728 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010839 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.018381 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.007319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3543 % Double Excitation Contribution (+/-): 1.1916 % / 2.4542 % ||T1||/||T2|| : 5.1409 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 | | -0.355082 | | 2 3 | 2 1 | 97 | | 0.567749 | | 3 2 | 1 1 | 65 | | -0.355173 | | 3 2 | 2 1 | 66 | | 0.567892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.011279 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013481 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022221 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014912 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014927 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009877 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023985 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011793 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019003 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019595 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007880 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012126 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013057 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012254 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013230 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.014054 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.014972 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.017910 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017439 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031501 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010520 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022758 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021225 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007676 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010063 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010507 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012202 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013064 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008754 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009526 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008843 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009494 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009877 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011789 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019589 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013054 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013225 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008732 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009765 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012399 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013598 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009200 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010392 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015397 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016832 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.017823 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019224 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.011569 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.012450 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.013326 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.014582 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.014049 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.014967 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007673 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008560 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008948 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010065 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010509 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012205 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013067 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008757 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009530 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008846 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009497 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008394 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009499 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.016073 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015496 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024569 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027821 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009425 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018560 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020131 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.017295 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.018569 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011279 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013477 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022215 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014908 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014921 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023975 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.016067 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015489 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027813 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009424 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020130 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.018565 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008735 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009768 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012404 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013603 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009203 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010395 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015398 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016833 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.017823 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019225 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.011570 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.012451 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.013329 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.014585 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008557 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008945 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008390 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009495 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.017904 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017430 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031493 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010518 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022757 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021220 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018998 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024562 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007877 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012124 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018557 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012250 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.017291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.007638 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 : -107.3587072897540935 Iter. 1: Coupled cluster CCSD energy : -107.3457199925570933 Iter. 2: Coupled cluster CCSD energy : -107.3499140996277532 Iter. 3: Coupled cluster CCSD energy : -107.3525311967115812 Iter. 4: Coupled cluster CCSD energy : -107.3522844299072148 Iter. 5: Coupled cluster CCSD energy : -107.3521503236142109 Iter. 6: Coupled cluster CCSD energy : -107.3521201733570933 Iter. 7: Coupled cluster CCSD energy : -107.3521086119775703 Iter. 8: Coupled cluster CCSD energy : -107.3521017842398635 Iter. 9: Coupled cluster CCSD energy : -107.3521028045525867 Iter. 10: Coupled cluster CCSD energy : -107.3521028748951380 Iter. 11: Coupled cluster CCSD energy : -107.3521030995840277 Iter. 12: Coupled cluster CCSD energy : -107.3521031633358831 Iter. 13: Coupled cluster CCSD energy : -107.3521031150654323 Iter. 14: Coupled cluster CCSD energy : -107.3521030720097968 Iter. 15: Coupled cluster CCSD energy : -107.3521030647431047 CCSD energy converged to within 0.10D-07 is -107.352103064743 Final 2-norm of the CC vector function: 2.28772629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total RSTAR energy: -107.3587072898 Total CCSD energy: -107.3521030647 +--------------------------------------------+ ! 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 0.2362261888 6.4280415829 2 0.2772955160 7.5455948243 3 0.2911095833 7.9214947176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.115876875978017 @@ 1 2 -107.074807548791270 @@ 1 3 -107.060993481470277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0767 % Double Excitation Contribution : 4.9233 % ||T1||/||T2|| : 4.3945 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 | | 0.841587 | | 1 1 | 2 4 | 170 | | -0.414106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.050179 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.046253 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.046264 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.046264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0297 % Double Excitation Contribution : 4.9703 % ||T1||/||T2|| : 4.3726 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 | | 0.546021 | | 2 2 | 2 1 | 226 | | 0.355706 | | 3 3 | 1 1 | 256 | | -0.546021 | | 3 3 | 2 1 | 257 | | -0.355706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011175 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015185 | | 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.009751 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.012187 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.014472 | | 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | -0.009909 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011405 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.020597 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.014448 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.025237 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016235 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016929 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.012778 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009554 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020606 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013370 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022481 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015237 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011856 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011175 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015185 | | 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.009751 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | -0.012187 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.014472 | | 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.009909 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011405 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.020597 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | -0.014448 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025237 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.016235 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.016929 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.012778 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009554 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020606 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013370 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022481 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015237 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011856 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016842 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.031134 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044344 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.016930 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.036867 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.009626 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.035931 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.013584 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011190 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.013691 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013411 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.012456 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013640 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031840 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.014367 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025297 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.022094 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.009645 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009635 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013330 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.011822 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015337 | | 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | 0.011889 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.026225 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.026542 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.027102 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.009713 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010180 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010056 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009916 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014349 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.017034 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.016152 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.026225 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.014349 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.026542 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.017034 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.027102 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.016152 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.009713 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.010180 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010056 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009916 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.016842 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.031134 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.044344 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.016930 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.036867 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.009626 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.035931 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.013584 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011190 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.013691 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013411 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.012456 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.013640 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031840 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.014367 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.025297 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.022094 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.009645 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.009635 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013330 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.011822 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015337 | | 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | -0.011889 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011131 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011178 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011178 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.011131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.008918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9010 % Double Excitation Contribution : 5.0990 % ||T1||/||T2|| : 4.3141 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 | | 0.587833 | | 2 2 | 2 1 | 226 | | 0.321287 | | 3 3 | 1 1 | 256 | | 0.587833 | | 3 3 | 2 1 | 257 | | 0.321287 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011834 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009445 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.016098 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.012993 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.010973 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.014116 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011605 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.020766 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.011426 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.026151 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013405 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.017340 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.010582 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.010360 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.021692 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011431 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023656 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013095 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012656 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009618 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011834 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009445 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.016098 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.012993 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.010973 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.014116 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011605 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.020766 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011426 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026151 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013405 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.017340 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.010582 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.010360 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.021692 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011431 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.023656 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013095 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012656 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009618 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017977 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.031238 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044357 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.016765 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037983 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.010095 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.038074 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.014183 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011838 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.014420 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014522 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.013432 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012164 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.025938 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.012022 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.021115 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.019149 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.029163 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.025092 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034956 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.013151 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029088 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.029001 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.010440 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.010679 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010879 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.010561 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.025092 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.019506 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019981 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.009602 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.015967 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014126 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034956 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.019981 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.010217 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.013151 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.009602 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029088 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.015967 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.029001 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.014126 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.010440 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.010679 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010879 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.010561 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017977 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.031238 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.044357 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.016765 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.037983 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.010095 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.038074 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.014183 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.011838 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.014420 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014522 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.013432 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012164 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.025938 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.012022 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.021115 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.019149 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011931 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011931 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011931 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.009032 -------------------------- 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 0.2319784461 6.3124546264 2 0.2701882311 7.3521957659 3 0.2747704822 7.4768851598 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.120124618602759 @@ 1 2 -107.081914833628289 @@ 1 3 -107.077332582575920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3437 % Double Excitation Contribution (+/-): 0.4750 % / 1.1812 % ||T1||/||T2|| : 7.7056 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 | | 0.834612 | | 1 1 | 2 4 | 170 | | -0.426428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005749 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007564 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.005645 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006451 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005612 | | 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005821 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008468 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006471 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011825 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.005994 | | 1 1 1 1 | 1 21 4 3 | 169 133 | (-) 14329 | 0.006332 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.009056 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007731 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.012034 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.009088 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.006468 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.019421 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.008290 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024098 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.016992 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008585 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019705 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.022903 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.012823 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.006598 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005242 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.005763 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.009995 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.012064 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.009194 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009985 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.011902 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006684 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005278 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006429 | | 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005279 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009125 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010187 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.010914 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.012385 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019895 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.023086 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.007587 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.008646 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017815 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021403 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.005937 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.016508 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.020166 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.006442 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.007331 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.005185 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.005893 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.006726 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008222 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005826 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006459 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006539 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008736 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005479 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.006367 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009832 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011612 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.009155 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.011070 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007952 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009878 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006429 | | 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005279 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009125 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010187 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.010914 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.012385 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019895 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.023086 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.007587 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.008646 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017815 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021403 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.005937 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.016508 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.020166 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.006442 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.007331 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.005185 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.005893 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.006726 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008222 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005826 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006459 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006539 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008736 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005479 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.006367 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009832 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011612 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.009155 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.011070 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007952 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.005148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4619 % Double Excitation Contribution (+/-): 0.5341 % / 1.0040 % ||T1||/||T2|| : 8.0010 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 | | 0.529036 | | 2 2 | 2 1 | 226 | | 0.364988 | | 2 2 | 3 1 | 227 | | 0.225889 | | 3 3 | 1 1 | 256 | | 0.529036 | | 3 3 | 2 1 | 257 | | 0.364988 | | 3 3 | 3 1 | 258 | | 0.225889 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005242 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005466 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007232 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005859 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.005455 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.006221 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.006924 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.004993 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005600 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008836 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009862 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006569 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007263 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010513 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012153 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007158 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008264 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007111 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008166 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005851 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006479 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008290 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009957 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005737 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006841 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009142 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010879 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006681 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007798 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005762 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005242 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005466 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007232 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005859 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.005455 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006221 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.006924 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.004993 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005600 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008836 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009862 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006569 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007263 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010513 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012153 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007158 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008264 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007111 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008166 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005851 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006479 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008290 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009957 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005737 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006841 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009142 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010879 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006681 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007798 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005762 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015238 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016266 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016985 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.006232 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005308 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.006536 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006455 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.006087 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008661 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.010896 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.010890 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005240 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006532 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011603 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010817 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.015073 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012156 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.005717 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011721 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012592 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011097 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012970 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010817 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.009837 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011334 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006873 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.005277 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008592 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008441 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007030 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008143 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015073 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012156 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011334 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006873 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010297 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005807 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.005717 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.005277 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011721 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012592 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008592 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008441 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005807 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011097 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.012970 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007030 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008143 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015238 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016266 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016985 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.006232 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005308 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006536 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006455 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006087 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008661 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010896 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.010890 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005240 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006532 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005409 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005409 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005409 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.004961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3896 % Double Excitation Contribution (+/-): 0.3947 % / 1.2157 % ||T1||/||T2|| : 7.8164 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 | | -0.546297 | | 2 2 | 2 1 | 226 | | -0.364311 | | 2 2 | 3 1 | 227 | | -0.205571 | | 3 3 | 1 1 | 256 | | 0.546297 | | 3 3 | 2 1 | 257 | | 0.364311 | | 3 3 | 3 1 | 258 | | 0.205571 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005587 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005525 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007599 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.006103 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006146 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007307 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.005181 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005748 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008787 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010378 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006177 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.007503 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010625 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012685 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006880 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008400 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007156 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008526 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005622 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006611 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008445 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010347 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005590 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006902 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009305 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011295 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006508 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007865 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005956 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005587 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005525 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007599 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006103 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.006146 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.007307 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.005181 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005748 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008787 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010378 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006177 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007503 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010625 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012685 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006880 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008400 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007156 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008526 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005622 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006611 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008445 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010347 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005590 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006902 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009305 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011295 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006508 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007865 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005956 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.016151 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.005104 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016991 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.017650 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.006475 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005505 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.006775 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006690 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.006284 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009005 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011081 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010970 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.006073 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013730 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.012714 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011171 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017856 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006800 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011150 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014364 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011184 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.013815 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.005084 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005140 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.012714 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.011324 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006175 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013031 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.006020 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007370 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.010124 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006667 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008557 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011171 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017856 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006175 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013031 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011219 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006363 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.006800 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006020 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011150 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014364 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007370 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010124 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006363 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011184 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013815 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.006667 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008557 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.005084 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005140 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016151 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.005104 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016991 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017650 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.006475 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005505 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.006775 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006690 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006284 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009005 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011081 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.010970 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006073 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005593 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005540 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005540 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.005076 ******************************************************************************* -------------------------- 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 0.2188325235 5.9547358743 2 0.2947284935 8.0199702749 3 0.2994119527 8.1474136814 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.133270541255740 @@ 2 2 -107.057374571217849 @@ 2 3 -107.052691112065659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9482 % Double Excitation Contribution : 5.0518 % ||T1||/||T2|| : 4.3353 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 | | 0.839959 | | 1 2 | 2 1 | 126 | | -0.410549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059142 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.054941 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.053749 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.046918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution : 4.9077 % ||T1||/||T2|| : 4.4019 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 | | 0.762405 | | 2 1 | 2 4 | 95 | | 0.514329 | | 2 1 | 3 4 | 96 | | 0.258833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.045042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0809 % Double Excitation Contribution : 4.9191 % ||T1||/||T2|| : 4.3965 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 | | -0.246544 | | 1 2 | 3 1 | 127 | | -0.805249 | | 1 2 | 4 1 | 128 | | 0.313690 | | 1 2 | 7 1 | 131 | | 0.305667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.057415 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.051653 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.054982 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.044909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044358 ******************************************************************************* -------------------------- 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 0.2165932660 5.8938025771 2 0.2922947459 7.9537446331 3 0.2954902361 8.0406983448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.135509798791176 @@ 2 2 -107.059808318848781 @@ 2 3 -107.056612828643551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3101 % Double Excitation Contribution (+/-): 0.4395 % / 1.2504 % ||T1||/||T2|| : 7.6273 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 | | 0.840516 | | 1 2 | 2 1 | 126 | | -0.421752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.028937 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.027222 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.026769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3803 % Double Excitation Contribution (+/-): 0.4207 % / 1.1990 % ||T1||/||T2|| : 7.7937 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 | | 0.740953 | | 2 1 | 2 4 | 95 | | 0.516949 | | 2 1 | 3 4 | 96 | | 0.269781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005164 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005249 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007638 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005686 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006777 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010543 | | 2 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | 0.005689 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005681 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007952 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006866 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006899 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005361 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009508 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.005542 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017101 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007447 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.021744 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.014186 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008045 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009241 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.009472 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010899 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017754 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020657 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006223 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007164 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015533 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018717 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.005541 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015110 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.018303 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.005407 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.006195 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005663 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006926 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005347 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005885 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005632 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007558 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.008072 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006645 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.012399 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005771 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014986 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.010992 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012149 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014330 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008037 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005319 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007352 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009234 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013892 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.005666 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010670 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013412 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009603 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.011799 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005339 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005344 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005574 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006468 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.006884 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007950 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012091 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014204 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.005702 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011088 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013325 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009547 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.011825 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005242 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005327 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005770 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007538 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005928 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006933 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005339 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005550 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005423 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005660 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005648 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008286 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017467 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019937 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011130 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006021 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008322 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.010356 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015327 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020506 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007032 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015176 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.018809 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.005649 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.015250 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.018363 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.005321 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.006200 | | 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005272 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007296 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.005542 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006552 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006658 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005394 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.006174 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.005721 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.006988 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005437 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005882 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005707 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007573 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005857 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007225 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005356 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006630 | | 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.006090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.005091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3671 % Double Excitation Contribution (+/-): 0.4200 % / 1.2129 % ||T1||/||T2|| : 7.7616 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 | | -0.275952 | | 1 2 | 3 1 | 127 | | -0.769719 | | 1 2 | 4 1 | 128 | | 0.324102 | | 1 2 | 7 1 | 131 | | 0.332485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.026202 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025557 ******************************************************************************* -------------------------- 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 0.2188325235 5.9547358743 2 0.2947284935 8.0199702749 3 0.2994119527 8.1474136814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.133270541255740 @@ 3 2 -107.057374571217849 @@ 3 3 -107.052691112065659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9482 % Double Excitation Contribution : 5.0518 % ||T1||/||T2|| : 4.3353 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 | | 0.839959 | | 1 3 | 2 1 | 142 | | -0.410549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.046918 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059142 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.054941 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.053749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0923 % Double Excitation Contribution : 4.9077 % ||T1||/||T2|| : 4.4019 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 | | 0.762405 | | 3 1 | 2 4 | 95 | | 0.514329 | | 3 1 | 3 4 | 96 | | 0.258833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.045042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0809 % Double Excitation Contribution : 4.9191 % ||T1||/||T2|| : 4.3965 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 | | -0.246544 | | 1 3 | 3 1 | 143 | | -0.805249 | | 1 3 | 4 1 | 144 | | 0.313690 | | 1 3 | 7 1 | 147 | | 0.305667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.044909 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.057415 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.051653 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.054982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044358 ******************************************************************************* -------------------------- 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 0.2165932660 5.8938025771 2 0.2922947459 7.9537446331 3 0.2954902361 8.0406983448 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.135509798791176 @@ 3 2 -107.059808318848781 @@ 3 3 -107.056612828643566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3101 % Double Excitation Contribution (+/-): 0.4395 % / 1.2504 % ||T1||/||T2|| : 7.6273 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 | | 0.840516 | | 1 3 | 2 1 | 142 | | -0.421752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.028937 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.027222 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.026769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3803 % Double Excitation Contribution (+/-): 0.4207 % / 1.1990 % ||T1||/||T2|| : 7.7937 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 | | 0.740953 | | 3 1 | 2 4 | 95 | | 0.516949 | | 3 1 | 3 4 | 96 | | 0.269781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005164 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005249 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007638 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005686 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006777 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010543 | | 3 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | 0.005689 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005681 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.007952 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006866 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006899 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005361 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.011582 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009508 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.005542 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017101 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007447 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.021744 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.014186 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008322 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010356 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015327 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020506 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007032 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015176 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018809 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.005649 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015250 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.018363 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.005321 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.006200 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005721 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006988 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005437 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005882 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005707 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007573 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.008072 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006645 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.012399 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005771 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014986 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.010992 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012149 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014330 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008037 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006468 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007950 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014204 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.005702 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013325 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.011825 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.005242 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005327 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005319 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007352 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009234 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013892 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.005666 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010670 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013412 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009603 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.011799 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.005339 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005344 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.005770 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007538 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005928 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006933 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005339 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005550 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005423 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005648 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008286 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017467 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019937 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011130 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006021 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005660 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009241 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.010899 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020657 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.007164 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.018717 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.005541 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.018303 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.006195 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.006926 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005885 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007558 | | 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005272 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007296 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.005542 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007225 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006630 | | 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.006090 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006552 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006658 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005394 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.006174 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008045 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.009472 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017754 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.006223 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015533 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.015110 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.005407 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005663 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005347 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005632 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005857 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005356 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005574 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.006884 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012091 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011088 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.009547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.005091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3671 % Double Excitation Contribution (+/-): 0.4200 % / 1.2129 % ||T1||/||T2|| : 7.7616 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 | | -0.275952 | | 1 3 | 3 1 | 143 | | -0.769719 | | 1 3 | 4 1 | 144 | | 0.324102 | | 1 3 | 7 1 | 147 | | 0.332485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.026202 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025557 ******************************************************************************* -------------------------- 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 0.2772957988 7.5456025209 2 0.2784857825 7.5779836245 3 0.3524989899 9.5919854483 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.074807265943889 @@ 4 2 -107.073617282249316 @@ 4 3 -106.999604074822656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8958 % Double Excitation Contribution : 5.1042 % ||T1||/||T2|| : 4.3118 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 | | 0.545629 | | 2 3 | 2 1 | 97 | | 0.355430 | | 3 2 | 1 1 | 65 | | 0.545654 | | 3 2 | 2 1 | 66 | | 0.355439 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011171 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011124 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011123 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011170 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011167 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.015174 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012179 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018019 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.020750 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038717 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013763 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.035323 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.009496 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.035538 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013237 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011067 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013503 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013377 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.012433 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015636 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.017633 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.031807 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.011339 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028044 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.027454 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.010045 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010353 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010077 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.009928 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015226 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012549 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014450 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025231 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.009975 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023369 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021782 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.009105 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009398 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011397 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020583 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025219 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016917 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009548 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020591 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022465 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011849 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015635 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017633 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031805 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.011338 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028042 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027452 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.010044 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009901 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014437 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016223 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012769 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013360 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015226 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.009105 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009398 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010301 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014198 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012209 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011413 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.014462 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011397 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.020584 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.025220 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016918 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.009548 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020592 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022466 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.009743 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011295 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012805 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020923 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018928 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016436 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014198 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012209 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.011414 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011166 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015173 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012178 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010352 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010076 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009927 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018018 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020749 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038715 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013762 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035320 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009496 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.035536 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013236 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011295 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012805 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020923 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018928 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016436 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011849 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009901 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.014437 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016223 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012769 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013360 | | 2 1 3 1 | 11 40 1 3 | 106 152 | 57548 | -0.009099 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012435 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010302 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014462 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011066 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013502 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013376 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.012432 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009743 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012549 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014450 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025231 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.009975 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.023369 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021782 | | 2 1 3 1 | 26 54 1 4 | 121 222 | 66383 | -0.009099 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.009037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1040 % Double Excitation Contribution : 4.8960 % ||T1||/||T2|| : 4.4073 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 | | 0.547868 | | 2 3 | 2 1 | 97 | | 0.354582 | | 3 2 | 1 1 | 65 | | -0.547882 | | 3 2 | 2 1 | 66 | | -0.354590 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.011235 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.011235 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011235 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011235 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011185 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015219 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012224 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015468 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.019132 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037907 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.013291 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035130 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009511 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.035557 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.013184 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011052 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.013479 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013390 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.012425 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015468 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017460 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031688 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.011282 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028098 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027599 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.010071 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.010403 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.010139 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009998 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015211 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009317 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.012406 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023994 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.009388 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022936 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.021577 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.008971 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009287 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011442 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.020667 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025333 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016991 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009596 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020690 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022567 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011900 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.008901 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015467 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017459 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031688 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.011281 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028097 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.027598 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.010071 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009876 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.014414 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016200 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012761 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013348 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015210 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.008971 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.009286 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010025 | | 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.008877 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011700 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011330 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011015 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014518 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011442 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020668 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025334 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016992 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009596 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020691 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022568 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009702 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010989 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.012406 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020563 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018796 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.016437 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.011700 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011330 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | -0.011015 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011185 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015219 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012224 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.010403 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010139 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009998 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015467 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019131 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037906 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013291 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035129 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009511 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.035557 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013183 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010989 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012406 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020563 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018795 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016437 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011901 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008901 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.009876 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.014414 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.016200 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012761 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013349 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.011700 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010025 | | 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | -0.008877 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.014517 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011052 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013478 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013390 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.012425 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009701 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009317 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.012406 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023993 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.009388 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022935 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021576 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.008851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0857 % Double Excitation Contribution : 4.9143 % ||T1||/||T2|| : 4.3987 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 | | -0.400594 | | 2 3 | 2 1 | 97 | | 0.527572 | | 3 2 | 1 1 | 65 | | -0.399812 | | 3 2 | 2 1 | 66 | | 0.526535 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010754 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010742 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010764 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010777 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011299 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009061 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013108 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.012693 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028126 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.025359 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027609 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.009186 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.009291 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010636 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009113 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011228 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.009587 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022733 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.019581 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.021744 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.010750 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.022021 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011638 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014748 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020723 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.036768 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.013725 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.034074 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.008946 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034101 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.012932 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010771 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013152 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012895 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012092 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009833 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.009730 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013959 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018803 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.010583 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009005 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015325 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016004 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011250 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.009606 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.022778 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.019620 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.021787 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014028 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011043 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.020091 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024454 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016824 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.008959 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020158 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.022066 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011661 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012959 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.010794 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013179 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012922 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012117 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.010005 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.013931 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018765 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010562 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.008987 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015294 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015972 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.014649 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.011832 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011760 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017901 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029904 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.011532 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027032 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.026219 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.009919 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010135 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009713 | | 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.009680 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011321 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009079 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013130 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.012723 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.028181 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025411 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.027665 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.009204 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011783 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017935 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029963 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.011554 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027086 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.026272 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014000 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011021 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.020051 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024405 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.016790 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.008940 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020118 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012003 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.011761 | | 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | 0.010136 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.010024 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009310 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010658 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009132 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.010772 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.014679 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.011856 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.009939 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010156 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009733 | | 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.009699 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014782 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020758 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.036841 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.013751 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.034143 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.008964 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034171 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009851 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.009748 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012026 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.011783 | | 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | 0.010156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.008867 ******************************************************************************* -------------------------- 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 0.2747683168 7.4768262366 2 0.2781741833 7.5695045789 3 0.3520491557 9.5797448376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.077334747962865 @@ 4 2 -107.073928881449007 @@ 4 3 -107.000053909002617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3896 % Double Excitation Contribution (+/-): 0.3947 % / 1.2157 % ||T1||/||T2|| : 7.8163 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 | | 0.546297 | | 2 3 | 2 1 | 97 | | 0.364312 | | 2 3 | 3 1 | 98 | | 0.205552 | | 3 2 | 1 1 | 65 | | 0.546297 | | 3 2 | 2 1 | 66 | | 0.364311 | | 3 2 | 3 1 | 67 | | 0.205553 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005540 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005593 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005593 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005540 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005586 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005525 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007600 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006104 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007618 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009432 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018787 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.006587 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017515 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.017761 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.006584 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005530 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006752 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006692 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006240 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006109 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007674 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011171 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015220 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.005318 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.011152 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013840 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011184 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.013703 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005162 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006507 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007866 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006202 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012192 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011758 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011140 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005748 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008788 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010378 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010625 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012685 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007156 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008526 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008446 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010347 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009306 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011295 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005956 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006109 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007674 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015221 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005318 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013840 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013703 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.005180 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006177 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007503 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006880 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008400 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005622 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006612 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005590 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006902 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006508 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007866 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.005086 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006263 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006257 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006272 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.006146 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.007306 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005748 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008788 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.010378 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010625 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012685 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007156 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008526 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008446 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010347 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009306 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011295 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005121 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006176 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009846 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007370 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009449 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.006667 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008389 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006263 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006257 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.006272 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005586 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005525 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007600 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006104 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005162 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007618 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009432 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018788 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.006587 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017515 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.017761 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.006584 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005121 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009846 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009449 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008389 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005956 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.005180 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006177 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007503 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006880 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008400 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005622 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006611 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005590 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006902 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.005086 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.006146 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007306 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005530 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006752 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006692 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006240 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006202 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012192 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011758 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011140 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011171 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006176 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011152 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007370 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011184 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.005076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3255 % Double Excitation Contribution (+/-): 0.4049 % / 1.2696 % ||T1||/||T2|| : 7.6628 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 | | 0.556450 | | 2 3 | 2 1 | 97 | | 0.360435 | | 3 2 | 1 1 | 65 | | -0.556453 | | 3 2 | 2 1 | 66 | | -0.360441 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005667 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005667 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005667 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005667 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005699 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005629 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007737 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.006208 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009090 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010472 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019638 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.006972 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017988 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.018141 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.006747 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005652 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006898 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006831 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.006365 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.006333 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007940 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011707 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015624 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.005457 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011634 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014093 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011549 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013914 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005229 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006398 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007742 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006237 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.007160 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012656 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.011807 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011064 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005837 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008920 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.010532 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010788 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012884 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007246 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008642 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008575 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010513 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009439 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011466 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006046 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006333 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007940 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015624 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.005457 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014093 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.013914 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006091 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007394 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006768 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008269 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005532 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006512 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005497 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006798 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006398 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007741 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006952 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006142 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005887 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006244 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007421 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005837 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008920 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010532 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010788 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012884 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007246 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008642 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008575 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010513 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009439 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011466 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005258 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006357 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009883 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007596 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009370 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006703 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008232 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.006952 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006143 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | 0.005888 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005699 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005628 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007737 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006208 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005229 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009090 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010472 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019638 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.006972 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017988 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018141 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.006747 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005258 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009883 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009370 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008232 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006046 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006091 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007395 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.006768 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008269 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005532 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006512 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005497 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006798 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.006244 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.007421 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005652 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006898 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006831 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006365 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006237 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007160 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012656 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011807 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011064 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011707 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006357 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011634 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007596 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011549 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.005176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3038 % Double Excitation Contribution (+/-): 0.4456 % / 1.2506 % ||T1||/||T2|| : 7.6128 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 | | -0.417978 | | 2 3 | 2 1 | 97 | | 0.526729 | | 3 2 | 1 1 | 65 | | -0.417234 | | 3 2 | 2 1 | 66 | | 0.525665 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005344 | | 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005373 | | 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005384 | | 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005355 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005892 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005825 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008001 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014814 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013365 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014378 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005544 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010889 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006700 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010977 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012024 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008926 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010377 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009525 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011311 | | 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | -0.005376 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009057 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011022 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005825 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008578 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008683 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018164 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006222 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016839 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017024 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.006386 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.005354 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006538 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006426 | | 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.006041 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006339 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007265 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008348 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009780 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.005525 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006562 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007977 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006831 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008338 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006712 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012045 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010394 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011331 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.005926 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007044 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005563 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008387 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010089 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010191 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012251 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007029 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008433 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008198 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010090 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009076 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011045 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005837 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006399 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005365 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006552 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006440 | | 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.006054 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006328 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007253 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008334 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009763 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005515 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006551 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007963 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006820 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008323 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.005293 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007317 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.005911 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007436 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006890 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011812 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014729 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010695 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013313 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.010701 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013109 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005903 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005837 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008014 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014840 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013388 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014404 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010909 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007451 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006904 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014758 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013341 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013136 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.005914 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007031 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005552 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008370 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010069 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010170 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012226 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007015 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008415 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008181 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010070 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005907 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.005803 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005219 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005554 | | 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | -0.005387 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.005304 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007332 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.005924 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008592 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008703 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018200 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006235 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016875 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017059 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010994 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011838 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005919 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008942 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010717 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.005814 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009542 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.010723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.005210 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 : -107.3521030647431047 Iter. 1: Coupled cluster CC3 energy : -107.3643727964532957 Iter. 2: Coupled cluster CC3 energy : -107.3636066751460589 Iter. 3: Coupled cluster CC3 energy : -107.3637432953512842 Iter. 4: Coupled cluster CC3 energy : -107.3638599043362234 Iter. 5: Coupled cluster CC3 energy : -107.3638800539624754 Iter. 6: Coupled cluster CC3 energy : -107.3638662768903629 Iter. 7: Coupled cluster CC3 energy : -107.3638667564231071 Iter. 8: Coupled cluster CC3 energy : -107.3638684319837466 Iter. 9: Coupled cluster CC3 energy : -107.3638680033916586 Iter. 10: Coupled cluster CC3 energy : -107.3638681518681892 Iter. 11: Coupled cluster CC3 energy : -107.3638682093244938 Iter. 12: Coupled cluster CC3 energy : -107.3638681585429850 Iter. 13: Coupled cluster CC3 energy : -107.3638681555026153 CC3 energy converged to within 0.10D-07 is -107.363868155503 Final 2-norm of the CC vector function: 3.27580554D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9782733532 Total RSTAR energy: -107.3521030647 Total CC3 energy: -107.3638681555 +--------------------------------------------+ ! 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= 0.291110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2299288523 6.2566823417 2 0.2737075453 7.4479611773 3 0.2831885789 7.7059532237 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.133939303171672 @@ 1 2 -107.090160610166450 @@ 1 3 -107.080679576626977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7193 % Double Excitation Contribution : 10.2807 % ||T1||/||T2|| : 2.9541 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 | | 0.818900 | | 1 1 | 2 4 | 170 | | -0.404698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070561 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.088252 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064481 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.088252 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.189440 Printed all double excitations greater than 0.064127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5819 % Double Excitation Contribution : 9.4181 % ||T1||/||T2|| : 3.1013 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 | | 0.531731 | | 2 2 | 2 1 | 226 | | 0.350539 | | 3 3 | 1 1 | 256 | | -0.531731 | | 3 3 | 2 1 | 257 | | -0.350539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070462 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.190349 Printed all double excitations greater than 0.061378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8080 % Double Excitation Contribution : 11.1920 % ||T1||/||T2|| : 2.8169 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 | | 0.559341 | | 2 2 | 2 1 | 226 | | 0.326071 | | 3 3 | 1 1 | 256 | | 0.559341 | | 3 3 | 2 1 | 257 | | 0.326071 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072396 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.072396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.188476 Printed all double excitations greater than 0.066909 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= 0.283189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229967 6.257722 2 0.273730 7.448562 3 0.283240 7.707348 Converged root to diff. -0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.080628330126373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7634 % Double Excitation Contribution : 10.2366 % ||T1||/||T2|| : 2.9612 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 | | 0.819105 | | 1 1 | 2 4 | 170 | | -0.404783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070446 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087945 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064367 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087945 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.189487 Printed all double excitations greater than 0.063989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6128 % Double Excitation Contribution : 9.3872 % ||T1||/||T2|| : 3.1069 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 | | 0.531823 | | 2 2 | 2 1 | 226 | | 0.350611 | | 3 3 | 1 1 | 256 | | -0.531823 | | 3 3 | 2 1 | 257 | | -0.350611 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070296 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8589 % Double Excitation Contribution : 11.1411 % ||T1||/||T2|| : 2.8241 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 | | 0.559511 | | 2 2 | 2 1 | 226 | | 0.326148 | | 3 3 | 1 1 | 256 | | 0.559511 | | 3 3 | 2 1 | 257 | | 0.326148 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072200 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.072200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.188530 Printed all double excitations greater than 0.066757 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= 0.273730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230015 6.259038 2 0.273755 7.449254 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.090113095115200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8149 % Double Excitation Contribution : 10.1851 % ||T1||/||T2|| : 2.9696 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 | | 0.819350 | | 1 1 | 2 4 | 170 | | -0.404884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.070318 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087582 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064231 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087582 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.189541 Printed all double excitations greater than 0.063828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6493 % Double Excitation Contribution : 9.3507 % ||T1||/||T2|| : 3.1136 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 | | 0.531934 | | 2 2 | 2 1 | 226 | | 0.350684 | | 3 3 | 1 1 | 256 | | -0.531934 | | 3 3 | 2 1 | 257 | | -0.350684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.070100 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.070100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.190420 Printed all double excitations greater than 0.061158 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230233 6.264948 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230232 6.264943 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 -107.133635714484143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0402 % Double Excitation Contribution : 9.9598 % ||T1||/||T2|| : 3.0067 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 | | 0.820210 | | 1 1 | 2 4 | 170 | | -0.405384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.069741 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.085963 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063605 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.085963 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.189779 Printed all double excitations greater than 0.063118 -------------------------- 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= 0.274770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2273192973 6.1856727358 2 0.2684743038 7.3055574314 3 0.2721437118 7.4054071030 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.136548858251359 @@ 1 2 -107.095393851694652 @@ 1 3 -107.091724443671410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1677 % Double Excitation Contribution (+/-): 1.3589 % / 2.4734 % ||T1||/||T2|| : 5.0094 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 | | 0.831902 | | 1 1 | 2 4 | 170 | | -0.422912 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041405 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044319 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041405 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196130 Printed all double excitations greater than 0.039152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8052 % Double Excitation Contribution (+/-): 1.3646 % / 1.8302 % ||T1||/||T2|| : 5.5046 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 | | 0.528844 | | 2 2 | 2 1 | 226 | | 0.364807 | | 2 2 | 3 1 | 227 | | 0.215011 | | 3 3 | 1 1 | 256 | | 0.528844 | | 3 3 | 2 1 | 257 | | 0.364807 | | 3 3 | 3 1 | 258 | | 0.215011 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008462 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011777 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008978 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007193 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007879 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012902 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013238 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008649 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009095 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009729 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010568 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007173 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015637 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016365 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011149 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011603 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016781 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018408 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011063 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012162 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010478 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011491 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008433 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008949 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011203 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013024 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007588 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008767 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011325 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013119 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008254 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009362 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008462 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011777 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008978 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007193 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007879 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012902 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013238 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008649 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009095 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009729 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010568 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007173 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015637 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016365 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011149 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011603 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016781 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018408 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011063 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012162 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010478 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011491 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008433 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008949 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011203 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013024 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007588 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008767 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011325 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013119 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008254 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009362 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007402 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025323 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008059 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022466 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020502 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007669 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014269 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014909 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013051 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007345 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027568 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024501 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029611 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022743 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011838 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007156 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018420 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018909 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014182 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016392 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024501 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020929 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021338 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012687 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010043 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013089 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012513 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008717 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010186 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029611 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022743 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021338 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012687 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016120 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007548 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007431 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011838 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007156 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010043 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007548 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018420 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018909 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013089 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012513 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007431 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014182 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016392 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008717 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010186 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007402 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025323 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008059 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022466 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020502 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007669 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014269 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014909 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013051 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.007150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6569 % Double Excitation Contribution (+/-): 0.8904 % / 2.4527 % ||T1||/||T2|| : 5.3770 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 | | -0.542328 | | 2 2 | 2 1 | 226 | | -0.363328 | | 2 2 | 3 1 | 227 | | -0.196872 | | 3 3 | 1 1 | 256 | | 0.542328 | | 3 3 | 2 1 | 257 | | 0.363328 | | 3 3 | 3 1 | 258 | | 0.196872 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008852 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009372 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009871 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007420 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012945 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013887 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008293 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009413 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010055 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010798 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015677 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017133 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010708 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.011973 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007344 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017016 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019115 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010786 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012364 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010536 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011962 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008168 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.009151 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011393 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013467 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008853 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011466 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013574 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008046 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009471 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008852 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009372 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009871 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007420 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012945 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013887 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008293 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009413 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010055 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010798 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015677 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017133 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.010708 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011973 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007344 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017016 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019115 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010786 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012364 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010536 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011962 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008168 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.009151 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011393 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013467 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007437 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008853 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011466 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013574 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008046 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009471 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007894 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026612 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008448 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023342 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.021190 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007931 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007379 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014757 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015165 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013156 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.029620 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026282 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022305 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.032388 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012952 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017606 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021225 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014508 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017070 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026282 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022155 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012179 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022815 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010666 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011499 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014631 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008607 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010345 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022305 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.032388 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012179 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022815 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016553 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.007984 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007814 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012952 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010666 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.007984 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017606 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021225 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011499 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014631 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007814 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014508 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017070 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008607 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010345 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007894 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026612 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008448 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023342 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021190 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007931 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007379 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014757 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015165 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.007314 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= 0.272144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227334 6.186078 2 0.268480 7.305700 3 0.272155 7.405711 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.091713283785097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1737 % Double Excitation Contribution (+/-): 1.3564 % / 2.4699 % ||T1||/||T2|| : 5.0135 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 | | 0.831941 | | 1 1 | 2 4 | 170 | | -0.422897 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041359 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044271 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041359 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8091 % Double Excitation Contribution (+/-): 1.3625 % / 1.8283 % ||T1||/||T2|| : 5.5081 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 | | 0.528870 | | 2 2 | 2 1 | 226 | | 0.364799 | | 2 2 | 3 1 | 227 | | 0.215015 | | 3 3 | 1 1 | 256 | | 0.528870 | | 3 3 | 2 1 | 257 | | 0.364799 | | 3 3 | 3 1 | 258 | | 0.215015 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008459 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011762 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008968 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007189 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007871 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012887 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013224 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008640 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009087 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009719 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010559 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007167 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015624 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016352 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011141 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011595 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016771 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018397 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011057 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012155 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010473 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011485 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008429 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008944 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011198 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013019 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007584 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008764 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011323 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013116 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008251 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009359 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008459 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011762 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008968 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007189 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007871 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012887 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013224 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008640 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009087 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009719 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010559 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007167 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015624 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016352 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011141 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011595 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016771 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018397 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011057 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012155 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010473 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011485 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008429 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008944 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011198 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013019 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007584 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008764 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011323 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013116 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008251 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009359 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007393 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025301 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008053 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022456 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020497 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007668 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007148 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014255 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014902 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013048 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007345 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027532 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024471 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029583 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022720 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011826 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007150 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018407 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018900 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014176 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016387 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024471 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020904 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021318 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012674 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010033 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013080 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012506 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008713 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010183 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029583 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022720 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021318 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012674 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016110 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007542 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007427 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011826 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007150 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010033 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007542 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018407 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018900 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013080 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012506 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007427 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014176 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016387 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008713 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010183 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007393 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025301 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008053 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022456 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020497 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007668 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007148 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014255 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014902 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013048 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.007145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6610 % Double Excitation Contribution (+/-): 0.8892 % / 2.4498 % ||T1||/||T2|| : 5.3805 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 | | -0.542355 | | 2 2 | 2 1 | 226 | | -0.363326 | | 2 2 | 3 1 | 227 | | -0.196859 | | 3 3 | 1 1 | 256 | | 0.542355 | | 3 3 | 2 1 | 257 | | 0.363326 | | 3 3 | 3 1 | 258 | | 0.196859 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008850 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009358 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009857 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007411 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.012931 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.013873 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.008285 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009404 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010044 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010788 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.015664 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.017121 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.010700 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.011965 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007339 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017006 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019104 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010779 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012357 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010531 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011957 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008164 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.009147 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011388 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013462 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007434 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008849 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011463 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013572 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008044 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009468 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008850 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009358 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009857 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007411 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012931 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013873 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008285 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009404 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010044 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010788 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015664 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017121 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.010700 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011965 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007339 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017006 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019104 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010779 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012357 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010531 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011957 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008164 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.009147 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011388 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013462 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007434 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008849 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011463 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013572 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008044 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009468 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007887 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.026590 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008441 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023331 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.021185 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.007929 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007378 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014744 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015157 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013152 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.029582 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026251 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022281 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.032360 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012940 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017595 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021215 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.014503 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.017067 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026251 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.022131 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012165 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022797 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010657 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011491 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014625 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.008603 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010343 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022281 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.032360 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012165 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022797 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016545 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.007979 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007813 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012940 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010657 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.007979 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017595 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021215 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011491 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014625 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007813 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014503 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017067 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008603 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010343 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007887 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.026590 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008441 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023331 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021185 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007929 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007378 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014744 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015157 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.007309 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= 0.268480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227352 6.186574 2 0.268488 7.305930 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.095380157881010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1827 % Double Excitation Contribution (+/-): 1.3525 % / 2.4649 % ||T1||/||T2|| : 5.0196 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 | | 0.831979 | | 1 1 | 2 4 | 170 | | -0.422903 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041283 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044198 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041283 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8150 % Double Excitation Contribution (+/-): 1.3593 % / 1.8257 % ||T1||/||T2|| : 5.5134 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 | | 0.528900 | | 2 2 | 2 1 | 226 | | 0.364790 | | 2 2 | 3 1 | 227 | | 0.215019 | | 3 3 | 1 1 | 256 | | 0.528900 | | 3 3 | 2 1 | 257 | | 0.364790 | | 3 3 | 3 1 | 258 | | 0.215019 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008457 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.011738 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.008953 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007181 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007857 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.012864 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.013203 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.008626 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.009074 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009702 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010543 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007158 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.015605 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.016333 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.011128 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.011583 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.016754 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018382 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011046 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012145 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010465 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011478 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008424 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008939 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011193 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013013 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007580 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008760 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011320 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013113 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008249 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009356 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008457 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011738 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.008953 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007181 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007857 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.012864 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.013203 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.008626 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.009074 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009702 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010543 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007158 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.015605 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.016333 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011128 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.011583 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016754 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018382 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011046 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012145 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010465 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011478 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.008424 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008939 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011193 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013013 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007580 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008760 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011320 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013113 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008249 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009356 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.007384 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025270 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.008043 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022443 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.020491 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.007666 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007147 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014238 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014892 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013044 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007343 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.027470 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024421 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.029535 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022686 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011807 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.007140 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018391 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018885 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014171 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016381 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024421 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020866 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021287 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012656 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010019 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013069 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012496 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.008710 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010179 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.029535 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022686 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021287 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012656 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016095 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.007534 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007423 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011807 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.007140 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010019 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.007534 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018391 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018885 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013069 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012496 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007423 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014171 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016381 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.008710 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010179 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007384 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025270 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008043 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022443 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.020491 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.007666 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007147 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014238 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014892 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013044 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.007139 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227490 6.190312 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227491 6.190358 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.136376685436375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2758 % Double Excitation Contribution (+/-): 1.3101 % / 2.4142 % ||T1||/||T2|| : 5.0844 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 | | 0.832161 | | 1 1 | 2 4 | 170 | | -0.423091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.040454 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.043427 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.040454 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.043427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038597 ******************************************************************************* -------------------------- 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= 0.299412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132780453 5.8035908329 2 0.2905514691 7.9063076573 3 0.2959630291 8.0535636976 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.150590110252438 @@ 2 2 -107.073316686445693 @@ 2 3 -107.067905126371514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5779 % Double Excitation Contribution : 10.4221 % ||T1||/||T2|| : 2.9317 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 | | 0.815828 | | 1 2 | 2 1 | 126 | | -0.401222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098495 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075510 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.089182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4478 % Double Excitation Contribution : 9.5522 % ||T1||/||T2|| : 3.0771 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 | | 0.742699 | | 2 1 | 2 4 | 95 | | 0.506881 | | 2 1 | 3 4 | 96 | | 0.246716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062110 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077472 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3695 % Double Excitation Contribution : 9.6305 % ||T1||/||T2|| : 3.0633 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 | | -0.229143 | | 1 2 | 3 1 | 127 | | -0.785856 | | 1 2 | 4 1 | 128 | | 0.318159 | | 1 2 | 7 1 | 131 | | 0.295709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.092591 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.069457 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064688 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.081996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.190126 Printed all double excitations greater than 0.062066 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= 0.295963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213293 5.804008 2 0.290560 7.906542 3 0.295971 8.053782 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.067897103272799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5965 % Double Excitation Contribution : 10.4035 % ||T1||/||T2|| : 2.9346 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 | | 0.815908 | | 1 2 | 2 1 | 126 | | -0.401270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098376 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075461 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.089048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.189311 Printed all double excitations greater than 0.064509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4629 % Double Excitation Contribution : 9.5371 % ||T1||/||T2|| : 3.0798 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 | | 0.742761 | | 2 1 | 2 4 | 95 | | 0.506917 | | 2 1 | 3 4 | 96 | | 0.246746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062070 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077364 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3849 % Double Excitation Contribution : 9.6151 % ||T1||/||T2|| : 3.0660 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 | | -0.229214 | | 1 2 | 3 1 | 127 | | -0.785915 | | 1 2 | 4 1 | 128 | | 0.318156 | | 1 2 | 7 1 | 131 | | 0.295749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.092489 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.069418 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.064672 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.081882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062016 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= 0.290560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213317 5.804660 2 0.290577 7.907007 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.073290981449631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6251 % Double Excitation Contribution : 10.3749 % ||T1||/||T2|| : 2.9392 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 | | 0.816049 | | 1 2 | 2 1 | 126 | | -0.401327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.098195 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075390 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.088840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.189341 Printed all double excitations greater than 0.064420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4857 % Double Excitation Contribution : 9.5143 % ||T1||/||T2|| : 3.0839 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 | | 0.742863 | | 2 1 | 2 4 | 95 | | 0.506971 | | 2 1 | 3 4 | 96 | | 0.246779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062011 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.077201 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.078280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061690 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213640 5.813433 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213639 5.813422 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 -107.150228815855229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0023 % Double Excitation Contribution : 9.9977 % ||T1||/||T2|| : 3.0004 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 | | 0.817662 | | 1 2 | 2 1 | 126 | | -0.402113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.095765 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074425 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.086036 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 ******************************************************************************* -------------------------- 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= 0.295490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119986255 5.7687760494 2 0.2890500362 7.8654515921 3 0.2927862341 7.9671187083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.151869530042106 @@ 2 2 -107.074818119260286 @@ 2 3 -107.071081921374230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1438 % Double Excitation Contribution (+/-): 1.1596 % / 2.6965 % ||T1||/||T2|| : 4.9932 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 | | 0.835393 | | 1 2 | 2 1 | 126 | | -0.418206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049635 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.042100 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5336 % Double Excitation Contribution (+/-): 1.0434 % / 2.4230 % ||T1||/||T2|| : 5.2771 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 | | 0.745493 | | 2 1 | 2 4 | 95 | | 0.520432 | | 2 1 | 3 4 | 96 | | 0.261443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038742 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4794 % Double Excitation Contribution (+/-): 1.0655 % / 2.4551 % ||T1||/||T2|| : 5.2349 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 | | -0.257978 | | 1 2 | 3 1 | 127 | | -0.773448 | | 1 2 | 4 1 | 128 | | 0.334861 | | 1 2 | 7 1 | 131 | | 0.326519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043880 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.040385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037526 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= 0.292786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212017 5.769282 2 0.289062 7.865790 3 0.292799 7.967457 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.071069494847904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1500 % Double Excitation Contribution (+/-): 1.1576 % / 2.6924 % ||T1||/||T2|| : 4.9974 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 | | 0.835412 | | 1 2 | 2 1 | 126 | | -0.418226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049585 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.042047 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5384 % Double Excitation Contribution (+/-): 1.0418 % / 2.4199 % ||T1||/||T2|| : 5.2809 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 | | 0.745530 | | 2 1 | 2 4 | 95 | | 0.520444 | | 2 1 | 3 4 | 96 | | 0.261432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038701 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4845 % Double Excitation Contribution (+/-): 1.0637 % / 2.4518 % ||T1||/||T2|| : 5.2388 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 | | -0.258028 | | 1 2 | 3 1 | 127 | | -0.773470 | | 1 2 | 4 1 | 128 | | 0.334853 | | 1 2 | 7 1 | 131 | | 0.326505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.043836 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.040342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037499 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= 0.289062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212034 5.769746 2 0.289074 7.866113 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.074793820261476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1587 % Double Excitation Contribution (+/-): 1.1545 % / 2.6867 % ||T1||/||T2|| : 5.0033 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 | | 0.835460 | | 1 2 | 2 1 | 126 | | -0.418244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049513 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.041967 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5453 % Double Excitation Contribution (+/-): 1.0393 % / 2.4154 % ||T1||/||T2|| : 5.2864 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 | | 0.745566 | | 2 1 | 2 4 | 95 | | 0.520459 | | 2 1 | 3 4 | 96 | | 0.261432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038642 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037173 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212299 5.776946 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212302 5.777032 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.151566128418438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3236 % Double Excitation Contribution (+/-): 1.0961 % / 2.5803 % ||T1||/||T2|| : 5.1186 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 | | 0.835898 | | 1 2 | 2 1 | 126 | | -0.418576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048204 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.040388 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.043958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038348 ******************************************************************************* -------------------------- 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= 0.299412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132780453 5.8035908329 2 0.2905514691 7.9063076573 3 0.2959630291 8.0535636976 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.150590110252423 @@ 3 2 -107.073316686445693 @@ 3 3 -107.067905126371500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5779 % Double Excitation Contribution : 10.4221 % ||T1||/||T2|| : 2.9317 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 | | 0.815828 | | 1 3 | 2 1 | 142 | | -0.401222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.089182 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098495 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.189291 Printed all double excitations greater than 0.064567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4478 % Double Excitation Contribution : 9.5522 % ||T1||/||T2|| : 3.0771 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 | | 0.742699 | | 3 1 | 2 4 | 95 | | 0.506881 | | 3 1 | 3 4 | 96 | | 0.246716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062110 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078543 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190208 Printed all double excitations greater than 0.061813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3695 % Double Excitation Contribution : 9.6305 % ||T1||/||T2|| : 3.0633 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 | | -0.229143 | | 1 3 | 3 1 | 143 | | -0.785856 | | 1 3 | 4 1 | 144 | | 0.318159 | | 1 3 | 7 1 | 147 | | 0.295709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.081996 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.092591 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.069457 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.190126 Printed all double excitations greater than 0.062066 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= 0.295963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213293 5.804008 2 0.290560 7.906542 3 0.295971 8.053782 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.067897103272799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5965 % Double Excitation Contribution : 10.4035 % ||T1||/||T2|| : 2.9346 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 | | 0.815908 | | 1 3 | 2 1 | 142 | | -0.401270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.089048 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098376 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.189311 Printed all double excitations greater than 0.064509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4629 % Double Excitation Contribution : 9.5371 % ||T1||/||T2|| : 3.0798 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 | | 0.742761 | | 3 1 | 2 4 | 95 | | 0.506917 | | 3 1 | 3 4 | 96 | | 0.246746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062070 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078438 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3849 % Double Excitation Contribution : 9.6151 % ||T1||/||T2|| : 3.0660 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 | | -0.229214 | | 1 3 | 3 1 | 143 | | -0.785915 | | 1 3 | 4 1 | 144 | | 0.318156 | | 1 3 | 7 1 | 147 | | 0.295749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.081882 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.092489 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.069418 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.064672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.190142 Printed all double excitations greater than 0.062016 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= 0.290560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213317 5.804660 2 0.290577 7.907007 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.073290981449631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6251 % Double Excitation Contribution : 10.3749 % ||T1||/||T2|| : 2.9392 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 | | 0.816049 | | 1 3 | 2 1 | 142 | | -0.401327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.088840 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.098195 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.189341 Printed all double excitations greater than 0.064420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4857 % Double Excitation Contribution : 9.5143 % ||T1||/||T2|| : 3.0839 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 | | 0.742863 | | 3 1 | 2 4 | 95 | | 0.506971 | | 3 1 | 3 4 | 96 | | 0.246779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.062011 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078280 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.077201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061690 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213640 5.813433 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213639 5.813422 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 -107.150228815855215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0023 % Double Excitation Contribution : 9.9977 % ||T1||/||T2|| : 3.0004 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 | | 0.817662 | | 1 3 | 2 1 | 142 | | -0.402113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.086036 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063295 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.095765 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 ******************************************************************************* -------------------------- 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= 0.295490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119986255 5.7687760494 2 0.2890500362 7.8654515921 3 0.2927862341 7.9671187083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.151869530042092 @@ 3 2 -107.074818119260286 @@ 3 3 -107.071081921374230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1438 % Double Excitation Contribution (+/-): 1.1596 % / 2.6965 % ||T1||/||T2|| : 4.9932 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 | | 0.835393 | | 1 3 | 2 1 | 142 | | -0.418206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045556 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049635 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.042100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5336 % Double Excitation Contribution (+/-): 1.0434 % / 2.4230 % ||T1||/||T2|| : 5.2771 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 | | 0.745493 | | 3 1 | 2 4 | 95 | | 0.520432 | | 3 1 | 3 4 | 96 | | 0.261443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038494 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4794 % Double Excitation Contribution (+/-): 1.0655 % / 2.4551 % ||T1||/||T2|| : 5.2349 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 | | -0.257978 | | 1 3 | 3 1 | 143 | | -0.773448 | | 1 3 | 4 1 | 144 | | 0.334861 | | 1 3 | 7 1 | 147 | | 0.326519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.040385 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037526 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= 0.292786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212017 5.769282 2 0.289062 7.865790 3 0.292799 7.967457 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.071069494847890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1500 % Double Excitation Contribution (+/-): 1.1576 % / 2.6924 % ||T1||/||T2|| : 4.9974 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 | | 0.835412 | | 1 3 | 2 1 | 142 | | -0.418226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045504 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049585 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.042047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5384 % Double Excitation Contribution (+/-): 1.0418 % / 2.4199 % ||T1||/||T2|| : 5.2809 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 | | 0.745530 | | 3 1 | 2 4 | 95 | | 0.520444 | | 3 1 | 3 4 | 96 | | 0.261432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038454 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4845 % Double Excitation Contribution (+/-): 1.0637 % / 2.4518 % ||T1||/||T2|| : 5.2388 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 | | -0.258028 | | 1 3 | 3 1 | 143 | | -0.773470 | | 1 3 | 4 1 | 144 | | 0.334853 | | 1 3 | 7 1 | 147 | | 0.326505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.040342 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.043836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037499 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= 0.289062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212034 5.769746 2 0.289074 7.866113 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.074793820261462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1587 % Double Excitation Contribution (+/-): 1.1545 % / 2.6867 % ||T1||/||T2|| : 5.0033 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 | | 0.835460 | | 1 3 | 2 1 | 142 | | -0.418244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045427 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049513 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.041967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5453 % Double Excitation Contribution (+/-): 1.0393 % / 2.4154 % ||T1||/||T2|| : 5.2864 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 | | 0.745566 | | 3 1 | 2 4 | 95 | | 0.520459 | | 3 1 | 3 4 | 96 | | 0.261432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038394 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037173 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212299 5.776946 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212302 5.777032 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.151566128418423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3236 % Double Excitation Contribution (+/-): 1.0961 % / 2.5803 % ||T1||/||T2|| : 5.1186 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 | | 0.835898 | | 1 3 | 2 1 | 142 | | -0.418576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.043958 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048204 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.040388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038348 ******************************************************************************* -------------------------- 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= 0.352499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735227034 7.4429313715 2 0.2748079788 7.4779054964 3 0.3483090818 9.4779722484 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.090345452134883 @@ 4 2 -107.089060176656218 @@ 4 3 -107.015559073712211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9710 % Double Excitation Contribution : 10.0290 % ||T1||/||T2|| : 2.9952 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 | | 0.529889 | | 2 3 | 2 1 | 97 | | 0.349504 | | 3 2 | 1 1 | 65 | | 0.529889 | | 3 2 | 2 1 | 66 | | 0.349503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014194 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017412 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032211 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036749 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062983 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022950 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047933 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041728 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016002 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014313 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031450 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035123 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057764 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021121 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041354 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033773 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012804 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018299 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020902 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024098 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040156 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015744 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031581 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025569 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021866 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034336 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014714 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038121 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023696 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026600 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026667 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031450 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035123 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057764 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021121 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041354 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033773 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012804 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012824 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018507 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013975 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023462 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024189 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017805 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017179 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018299 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012758 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018609 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014509 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020214 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.015130 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.028103 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021866 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.034336 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014714 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038121 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023696 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026600 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026667 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020689 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023332 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036691 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014937 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027551 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020107 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018609 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014509 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014194 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017412 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032211 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036749 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062983 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022950 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047933 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041728 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016002 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020689 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023332 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036691 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014937 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027551 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020107 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012824 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.018507 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013975 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.023462 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024189 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017805 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017179 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017152 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012758 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020214 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015130 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028103 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014313 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020902 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024098 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040156 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015745 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031581 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025569 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.189706 Printed all double excitations greater than 0.012667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1278 % Double Excitation Contribution : 9.8722 % ||T1||/||T2|| : 3.0215 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 | | 0.532413 | | 2 3 | 2 1 | 97 | | 0.348339 | | 3 2 | 1 1 | 65 | | -0.532413 | | 3 2 | 2 1 | 66 | | -0.348339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014240 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017476 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.031574 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036302 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062778 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022814 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047938 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041827 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.016009 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014325 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012674 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.031574 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035250 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.058026 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021197 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041558 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033990 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012863 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018225 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019464 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023100 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039279 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015423 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031195 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025336 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021951 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034468 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014765 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038284 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023785 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026719 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026776 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031574 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035250 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.058026 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021197 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041558 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033990 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012863 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012723 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018401 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013893 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023347 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024075 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017733 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017110 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018225 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016544 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013605 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020279 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015179 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.028209 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021951 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.034468 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014765 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.038284 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023785 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026719 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026776 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020515 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023100 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036468 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014780 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027431 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.020110 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016544 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013605 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014240 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017476 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031574 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036302 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062778 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022814 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047938 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041827 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016009 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020515 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023100 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036468 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014780 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027431 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020110 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012723 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018401 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013893 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.023347 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.024075 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017733 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017110 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016544 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020279 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015179 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028209 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014325 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012674 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019464 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023100 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039279 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015423 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031195 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025336 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.189871 Printed all double excitations greater than 0.012568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9629 % Double Excitation Contribution : 10.0371 % ||T1||/||T2|| : 2.9938 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 | | -0.390295 | | 2 3 | 2 1 | 97 | | 0.511754 | | 3 2 | 1 1 | 65 | | -0.389544 | | 3 2 | 2 1 | 66 | | 0.510761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013056 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024357 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026575 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047672 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015820 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035136 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.032927 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023892 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024342 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043774 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013723 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029811 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027286 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013591 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.026008 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029446 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.035228 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059469 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022147 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045852 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.039848 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015538 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013927 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.017200 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013887 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016490 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024134 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029149 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014974 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020121 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018958 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023938 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024390 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043859 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013750 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029869 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027338 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.018938 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | 0.014221 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.026659 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.020643 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.032947 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014257 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.036418 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023308 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025765 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.026058 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015568 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013954 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.015139 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020384 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016458 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024087 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029093 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014945 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020082 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018921 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.016746 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027400 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033980 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.054072 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020555 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039442 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.032050 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013082 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024403 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026629 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047764 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015851 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035205 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.032991 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027453 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034045 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.054177 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020595 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039519 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.032112 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.018901 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | 0.014194 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.026607 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.020603 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.032883 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014229 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.036347 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023263 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025715 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.019157 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.015772 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015169 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.020424 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013618 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.016778 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029505 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.035294 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059585 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022190 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045941 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.039925 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.017233 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013913 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.019194 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.015802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.189698 Printed all double excitations greater than 0.012673 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= 0.348309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273537 7.443315 2 0.274821 7.478255 3 0.348322 9.478330 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.015545942524042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9905 % Double Excitation Contribution : 10.0095 % ||T1||/||T2|| : 2.9984 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 | | 0.529950 | | 2 3 | 2 1 | 97 | | 0.349545 | | 3 2 | 1 1 | 65 | | 0.529951 | | 3 2 | 2 1 | 66 | | 0.349544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014188 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017409 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032153 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036687 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062895 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022919 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047899 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041717 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015997 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014313 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031382 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035053 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057667 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021085 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.041317 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033764 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012799 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018295 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020872 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024066 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040105 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015728 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031561 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025564 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021825 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034290 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014695 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038082 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023679 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026587 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026660 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031382 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035053 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057667 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021085 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041317 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033763 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012799 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012797 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018477 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013953 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023436 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024166 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017794 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017172 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018295 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012751 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018595 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014502 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020161 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.015095 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.028050 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021825 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.034290 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014695 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038082 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023679 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026587 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026660 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020654 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023295 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036638 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014917 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027530 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.020103 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018595 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014502 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014188 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017409 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032153 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036687 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062895 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022919 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047899 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041717 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015997 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020654 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023295 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036638 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014917 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027530 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020103 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012797 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.018477 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013953 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.023436 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024166 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017794 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017172 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017139 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012751 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020161 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015095 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028050 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014313 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020872 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024066 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040105 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015728 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031561 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025564 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.189727 Printed all double excitations greater than 0.012655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1477 % Double Excitation Contribution : 9.8523 % ||T1||/||T2|| : 3.0249 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 | | 0.532483 | | 2 3 | 2 1 | 97 | | 0.348370 | | 3 2 | 1 1 | 65 | | -0.532483 | | 3 2 | 2 1 | 66 | | -0.348370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014235 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017474 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.031504 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036232 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062690 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022780 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047905 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041818 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.016003 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014325 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012677 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.031504 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035176 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.057927 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021160 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041520 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033980 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012857 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018221 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019423 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023061 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.039229 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015405 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031176 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025331 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021911 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.034423 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014746 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038247 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023769 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026707 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026770 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031504 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035176 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057927 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021160 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041520 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033980 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012857 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.012697 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.018371 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013872 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.023320 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024053 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017722 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017102 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018221 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016530 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013600 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020225 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015143 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.028156 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021911 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.034423 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014746 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.038247 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023769 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026707 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026770 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.020479 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023061 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.036413 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014761 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027408 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.020104 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016530 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013600 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014235 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017474 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031504 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036232 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062690 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022780 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047905 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041818 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016003 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020479 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023061 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036413 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014761 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027408 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.020104 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012697 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.018371 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013872 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.023320 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.024053 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017722 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017102 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016530 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020225 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015143 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.028156 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014325 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012677 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.019423 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023061 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039229 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015405 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031176 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025331 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.189892 Printed all double excitations greater than 0.012555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9845 % Double Excitation Contribution : 10.0155 % ||T1||/||T2|| : 2.9974 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 | | -0.390340 | | 2 3 | 2 1 | 97 | | 0.511811 | | 3 2 | 1 1 | 65 | | -0.389592 | | 3 2 | 2 1 | 66 | | 0.510821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013054 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024307 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026513 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047598 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.015790 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035110 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.032918 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.023832 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.024274 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043691 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013694 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029783 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.027275 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.013587 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.026001 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.029383 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.035173 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059389 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022119 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045821 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.039840 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015531 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.013926 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.017178 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013878 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016454 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.024098 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029118 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014961 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020110 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018954 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023878 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.024320 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043775 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013721 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029840 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.027327 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.018893 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | 0.014191 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.026613 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.020607 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.032907 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014239 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.036382 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.023293 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.025753 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.026052 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015561 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.013953 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.015090 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.020340 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016423 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.024051 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029062 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014933 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020071 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018917 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.016745 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.027332 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033916 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.053985 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020522 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039408 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.032042 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013079 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024353 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026566 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047690 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.015821 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035177 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.032981 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.027385 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033982 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.054089 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020562 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039484 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.032105 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.018856 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | 0.014163 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.026561 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.020567 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.032844 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014211 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.036312 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.023248 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.025703 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.019133 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.015763 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015119 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.020379 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.013613 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.016777 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.029442 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.035239 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059504 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022161 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045909 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.039917 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.017211 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013904 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.019169 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.015793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.189720 Printed all double excitations greater than 0.012659 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= 0.274821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273753 7.449207 2 0.275028 7.483887 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= 0.275028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273753 7.449202 2 0.275028 7.483882 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 -107.088840536089293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3086 % Double Excitation Contribution : 9.6914 % ||T1||/||T2|| : 3.0526 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 | | 0.530892 | | 2 3 | 2 1 | 97 | | 0.350040 | | 3 2 | 1 1 | 65 | | 0.530892 | | 3 2 | 2 1 | 66 | | 0.350040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014080 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017361 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031194 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035658 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061469 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022392 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047329 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041533 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015902 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014315 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012712 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030284 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033880 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056070 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020494 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040685 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033568 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012697 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018218 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020361 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023508 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039291 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015439 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031217 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025457 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021142 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033522 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014360 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037444 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023394 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026373 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026556 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030284 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033880 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056070 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020494 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040685 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033568 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012697 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017944 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013579 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022972 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023798 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017601 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017047 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018218 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012686 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018425 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014443 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019234 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014461 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.027139 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021142 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.033522 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014360 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.037444 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023394 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026373 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026556 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020083 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022678 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035742 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014603 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027152 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019995 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018425 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014443 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014080 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017361 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031194 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035658 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061469 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022392 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047329 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041533 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015902 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020083 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022678 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035742 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014603 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027152 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019995 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017944 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013579 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.022972 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023798 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017601 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017047 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016963 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012686 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019234 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014461 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027139 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014315 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012712 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020361 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023508 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039291 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015439 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031217 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025457 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.012452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4746 % Double Excitation Contribution : 9.5254 % ||T1||/||T2|| : 3.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.533426 | | 2 3 | 2 1 | 97 | | 0.348891 | | 3 2 | 1 1 | 65 | | -0.533425 | | 3 2 | 2 1 | 66 | | -0.348891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.014125 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.017424 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.012439 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.030375 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035107 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.061224 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022229 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047326 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.041632 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.015905 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014324 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012743 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.030375 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033977 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.056303 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020560 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040884 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.033783 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.012755 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018148 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018761 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022425 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038393 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.015098 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.030830 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025226 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021226 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033652 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014411 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037609 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023483 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026493 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026666 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030375 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033977 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056303 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020560 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040884 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033783 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012755 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017844 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013503 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022862 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023692 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017533 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016981 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018148 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012422 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016341 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013540 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.019294 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014506 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.027242 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.021226 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.033652 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.014411 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.037609 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023483 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026493 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026666 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019891 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.022425 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035506 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014439 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027033 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.019997 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.016341 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013540 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014125 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017424 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012439 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030375 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035107 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061224 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022229 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047326 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041632 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015905 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019891 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022425 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035506 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014439 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027033 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019997 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.017844 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013503 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.022862 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023692 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017533 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016981 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.016341 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012422 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019294 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014506 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027242 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014324 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012743 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018761 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022425 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.038393 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015098 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030830 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025226 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190236 Printed all double excitations greater than 0.012345 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273754 7.449237 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.090113739308634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3086 % Double Excitation Contribution : 9.6914 % ||T1||/||T2|| : 3.0526 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 | | 0.530892 | | 2 3 | 2 1 | 97 | | 0.350040 | | 3 2 | 1 1 | 65 | | 0.530892 | | 3 2 | 2 1 | 66 | | 0.350040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014080 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.017361 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031194 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035658 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061469 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.022392 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047329 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.041533 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015902 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014315 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012712 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.030284 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033880 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.056070 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020494 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040685 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.033568 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012697 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018218 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020361 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023508 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039291 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015439 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031217 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.025457 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.021142 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.033522 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014360 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.037444 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.023394 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026373 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026556 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.030284 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033880 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.056070 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020494 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040685 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.033568 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012697 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017944 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013579 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.022972 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023798 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.017601 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017047 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018218 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012686 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018425 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014443 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019234 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014461 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.027139 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.021142 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.033522 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014360 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.037444 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.023394 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026373 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026556 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020083 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022678 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035742 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014603 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027152 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019995 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018425 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014443 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014080 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.017361 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031194 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035658 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061469 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.022392 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.047329 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.041533 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015902 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020083 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022678 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035742 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.014603 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027152 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019995 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017944 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013579 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.022972 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023798 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.017601 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017047 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016963 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012686 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.019234 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014461 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.027139 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014315 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012712 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020361 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023508 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039291 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015439 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.031217 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.025457 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.012452 ******************************************************************************* -------------------------- 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= 0.352049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719705140 7.4006941514 2 0.2746922520 7.4747564095 3 0.3480502840 9.4709300011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.091897641459397 @@ 4 2 -107.089175903473674 @@ 4 3 -107.015817871546403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5186 % Double Excitation Contribution (+/-): 0.9313 % / 2.5502 % ||T1||/||T2|| : 5.2653 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 | | 0.542146 | | 2 3 | 2 1 | 97 | | 0.363020 | | 3 2 | 1 1 | 65 | | 0.542142 | | 3 2 | 2 1 | 66 | | 0.363021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008890 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016010 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018404 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031864 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011571 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024379 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021316 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008157 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014980 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017133 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023165 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028901 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010491 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017981 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020907 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014642 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017206 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008091 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009516 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010062 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011915 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020368 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007940 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016212 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013259 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010469 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011177 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016147 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017565 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007532 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017402 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019484 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010710 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012130 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011524 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013601 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011539 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013650 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014980 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017134 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028901 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010491 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020907 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017206 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008617 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009699 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010986 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012224 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010997 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012566 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008281 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009258 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007508 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008923 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008091 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009516 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009185 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007646 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009950 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010372 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007765 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.013506 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.014388 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010469 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011177 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.016147 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017565 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007532 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017402 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019484 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010710 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012130 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011524 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013601 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011539 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013650 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009130 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011014 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012605 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018205 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011713 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014000 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008676 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010373 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009185 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007646 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008890 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016010 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018404 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031864 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011571 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024379 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021316 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008157 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009130 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011014 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018205 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014000 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010373 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008617 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009699 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010986 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012224 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010997 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012567 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008281 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009258 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007508 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008923 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007630 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009951 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010372 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007765 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013506 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014388 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010062 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011915 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020368 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007940 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016212 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013259 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023165 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012605 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007630 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017981 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011713 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014642 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.007463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4082 % Double Excitation Contribution (+/-): 0.9668 % / 2.6250 % ||T1||/||T2|| : 5.1809 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 | | 0.550512 | | 2 3 | 2 1 | 97 | | 0.359876 | | 3 2 | 1 1 | 65 | | -0.550515 | | 3 2 | 2 1 | 66 | | -0.359878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009038 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016730 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019081 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032732 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011914 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024918 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021720 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008320 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015297 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007626 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017500 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024072 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029482 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010706 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018681 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021274 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015100 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017455 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008017 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009428 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010728 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012350 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020657 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008060 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016264 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013212 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010674 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011386 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016440 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017868 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007655 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017709 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019817 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010871 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012312 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011712 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013821 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011708 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013851 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015296 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017500 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029482 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010705 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021274 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017454 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008606 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009674 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010954 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012166 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010935 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012485 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008229 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009194 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008852 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008017 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009428 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009444 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010163 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010585 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007602 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007917 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013774 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014659 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010674 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011386 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016440 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017868 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007655 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017709 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019817 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010871 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012312 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011712 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013821 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011708 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013851 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009147 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011063 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012928 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018189 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012063 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013946 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008773 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010225 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009444 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009038 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016730 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019081 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032732 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011914 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024918 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021720 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008320 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007625 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009147 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011063 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018189 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013946 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010225 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008606 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009674 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010954 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012166 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010935 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012485 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008229 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009194 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008852 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010163 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010585 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007602 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007917 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013774 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014659 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010728 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012350 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020657 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008060 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016263 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013212 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024072 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012928 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018680 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012063 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015100 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.007581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution (+/-): 1.1972 % / 2.6593 % ||T1||/||T2|| : 4.9930 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 | | -0.410472 | | 2 3 | 2 1 | 97 | | 0.522448 | | 3 2 | 1 1 | 65 | | -0.409725 | | 3 2 | 2 1 | 66 | | 0.521462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012576 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014493 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025172 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008582 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018579 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017292 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011891 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026773 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013956 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022747 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023208 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011321 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014616 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015852 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012372 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014328 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011204 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013282 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015506 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017157 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030201 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010948 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023264 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.020343 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007877 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008706 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008387 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008645 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011866 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012691 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013908 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015321 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007896 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009024 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010577 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008370 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009974 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011913 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013981 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023251 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015881 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014354 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009261 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009713 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012683 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013641 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009614 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010600 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015234 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016863 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016465 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.018599 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010443 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011907 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011099 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013155 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011225 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013307 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007892 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008044 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007941 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010384 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010718 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008372 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008629 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011844 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012668 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013883 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015293 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007882 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009008 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010558 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008354 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009956 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008542 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015097 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015750 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024187 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027373 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009902 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016957 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019923 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013905 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016365 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012599 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014519 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025218 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008597 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018613 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017324 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026823 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015126 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015780 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027425 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009921 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019961 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016396 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009244 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009694 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012659 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013616 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009596 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010580 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015205 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016831 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016434 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.018564 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010423 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011885 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011078 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013130 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009725 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.007989 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008059 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007956 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010403 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010738 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008559 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015534 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017191 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030258 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010969 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023308 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.020382 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022789 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024233 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011341 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008722 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009743 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014643 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016989 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008004 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012394 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.007855 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= 0.348050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271990 7.401223 2 0.274714 7.475347 3 0.348076 9.471636 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.015791913672075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5259 % Double Excitation Contribution (+/-): 0.9291 % / 2.5450 % ||T1||/||T2|| : 5.2711 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 | | 0.542155 | | 2 3 | 2 1 | 97 | | 0.363064 | | 3 2 | 1 1 | 65 | | 0.542154 | | 3 2 | 2 1 | 66 | | 0.363066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008887 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015975 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018369 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031819 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011555 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024361 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021308 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008153 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014945 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017099 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023117 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028853 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010476 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017961 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020889 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014633 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017197 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008089 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009513 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010045 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011898 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020344 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007929 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016204 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013255 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010449 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011157 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016122 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017542 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007523 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017380 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019462 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010699 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012120 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011516 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013592 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011533 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013644 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014945 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017099 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028853 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010476 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020890 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017197 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008604 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009686 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010975 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012212 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010988 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012557 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008276 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009252 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007504 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008919 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008089 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009513 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009179 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007643 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009927 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010348 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007749 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.013478 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.014362 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010449 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011157 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.016122 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017542 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007523 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017380 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019462 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010699 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012120 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011516 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013592 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011533 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013644 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009113 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010994 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012586 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018181 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011703 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013990 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008673 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010369 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009179 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007643 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008887 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015975 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018369 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031819 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011555 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024361 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021308 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008153 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009113 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010994 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018181 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013990 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010369 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008604 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009686 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010975 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012213 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010988 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012557 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008276 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009252 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007504 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008919 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007624 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009927 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010348 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007749 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013478 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014362 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010045 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011897 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020344 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007929 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016204 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013255 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023118 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012585 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007624 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017961 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011703 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014633 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.007456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4157 % Double Excitation Contribution (+/-): 0.9646 % / 2.6197 % ||T1||/||T2|| : 5.1865 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 | | 0.550544 | | 2 3 | 2 1 | 97 | | 0.359894 | | 3 2 | 1 1 | 65 | | -0.550545 | | 3 2 | 2 1 | 66 | | -0.359893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009034 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016697 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019047 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032685 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011898 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024900 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021711 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008316 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015261 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007607 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017464 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024027 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029435 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010689 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018660 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021257 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015091 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017446 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008014 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009425 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010711 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012333 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020634 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.008050 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016254 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013208 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010654 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011367 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.016417 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017845 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007646 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017689 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019797 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010861 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012303 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011704 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013812 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011702 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013845 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015261 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017464 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029435 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010689 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021257 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017446 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008592 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009660 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010942 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012153 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010925 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012475 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008223 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009188 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008848 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008014 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009425 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009439 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010138 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010560 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007586 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007901 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013748 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014633 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010654 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011367 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.016417 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017845 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007646 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017689 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019797 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010861 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012303 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011704 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013812 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011702 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013845 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009128 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011045 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012907 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018165 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012051 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013937 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008769 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010222 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009439 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009034 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016697 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019047 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032685 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011898 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024900 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021711 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008316 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007607 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009128 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011045 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018166 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013937 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010222 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008592 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009660 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010942 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012153 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010925 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012475 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008223 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009188 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008848 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010138 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010560 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007586 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007901 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013748 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014633 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010711 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012333 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020634 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008050 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016254 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013208 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024027 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012907 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018660 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012051 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015091 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.007573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1527 % Double Excitation Contribution (+/-): 1.1940 % / 2.6533 % ||T1||/||T2|| : 4.9992 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 | | -0.410527 | | 2 3 | 2 1 | 97 | | 0.522452 | | 3 2 | 1 1 | 65 | | -0.409782 | | 3 2 | 2 1 | 66 | | 0.521468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012546 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014466 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025131 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008568 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018565 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017285 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011860 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026712 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013926 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.022707 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023167 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011302 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014604 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015837 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012366 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014320 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011198 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013276 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015478 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017126 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.030158 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010932 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023246 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.020334 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007872 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008695 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008371 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008629 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.011849 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.012674 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013892 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015304 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007889 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009018 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010571 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008366 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009970 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011881 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013952 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023209 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015866 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014347 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009240 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.009691 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.012661 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.013618 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009597 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010583 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.015215 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.016842 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016448 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.018581 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010434 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011897 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011091 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013146 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011219 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013301 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007887 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008022 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007920 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010363 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.010697 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008355 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008614 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011827 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.012651 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013866 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015277 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007875 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009001 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010551 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008351 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009952 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008538 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015067 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015718 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024146 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.027331 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009888 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016939 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019907 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.013897 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016356 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012570 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014492 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025176 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008583 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018599 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017317 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026762 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015095 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015748 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.027382 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009906 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019945 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016387 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009223 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.009673 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.012637 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.013593 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009579 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010563 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.015186 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.016810 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016417 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.018546 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010414 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011875 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011070 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013121 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009715 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.007984 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008036 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007934 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010381 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.010717 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008554 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015506 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017160 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.030215 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010953 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023290 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.020372 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022749 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024192 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011323 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008711 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009733 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014631 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016972 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.007998 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012388 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.013923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.007846 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= 0.274714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272145 7.405446 2 0.274908 7.480641 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= 0.274908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272147 7.405505 2 0.274911 7.480700 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.088957474278658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6569 % Double Excitation Contribution (+/-): 0.8904 % / 2.4527 % ||T1||/||T2|| : 5.3770 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 | | 0.542429 | | 2 3 | 2 1 | 97 | | 0.363213 | | 2 3 | 3 1 | 98 | | 0.196830 | | 3 2 | 1 1 | 65 | | 0.542428 | | 3 2 | 2 1 | 66 | | 0.363213 | | 3 2 | 3 1 | 67 | | 0.196830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008853 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015375 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017769 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031033 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011260 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024041 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021191 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008094 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014249 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016414 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022312 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027977 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010145 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017611 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020537 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014511 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017077 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008043 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009468 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009682 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011545 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019883 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007759 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016009 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013189 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010057 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010801 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015678 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017136 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007346 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017020 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019119 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010537 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011964 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011395 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013470 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011467 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013577 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014249 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016414 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027977 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010145 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020537 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017077 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008289 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009410 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010703 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011969 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010782 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012360 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008165 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009148 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007434 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008849 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008043 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009468 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009052 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007603 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009373 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009873 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007422 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012946 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013889 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010057 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010801 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015678 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017136 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007346 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017020 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019119 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010537 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011964 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011395 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013470 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011467 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013577 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008699 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010601 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012175 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017675 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011495 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013777 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008604 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010303 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009052 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007603 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008853 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015375 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017769 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031033 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011260 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024041 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021191 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008094 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008699 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010601 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017675 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013777 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010303 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008289 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009410 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010703 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.011969 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010782 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012360 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008165 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009148 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007434 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008849 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007495 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009373 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009873 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007422 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012946 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013889 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009682 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011545 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019883 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007759 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016009 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013189 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022312 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012175 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007495 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017611 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011495 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014511 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.007314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5490 % Double Excitation Contribution (+/-): 0.9239 % / 2.5271 % ||T1||/||T2|| : 5.2893 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 | | 0.550841 | | 2 3 | 2 1 | 97 | | 0.360100 | | 3 2 | 1 1 | 65 | | -0.550841 | | 3 2 | 2 1 | 66 | | -0.360100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008999 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016170 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018481 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.031898 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011607 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024573 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.021591 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.008257 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007440 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.014561 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016774 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023198 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.028548 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010353 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018299 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020895 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.014964 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.017324 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007968 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009380 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010431 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012024 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020188 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007890 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016062 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013143 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010250 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011000 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015962 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017428 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007465 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017318 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019444 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010695 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.012142 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011579 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013687 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011635 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013777 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014561 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016774 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028548 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010353 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020896 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017324 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008274 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009381 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010667 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011907 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010717 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012277 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008111 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009083 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008778 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007968 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009380 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009332 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.009566 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010070 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007564 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013201 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.014146 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010250 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011000 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.015962 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.017428 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007465 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017318 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019444 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010695 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012142 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011579 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013687 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011635 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013777 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008724 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010666 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012493 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017671 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011842 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013725 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008698 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010158 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009332 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008999 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016170 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018481 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031898 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011607 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024573 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021591 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008257 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008724 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010666 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017671 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013725 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010158 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.008274 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.009381 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010667 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011907 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010717 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012277 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008111 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009083 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008778 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009566 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010070 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007564 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.013201 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.014146 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007440 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010431 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012024 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020188 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007890 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016062 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013143 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023198 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012493 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018299 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011842 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014964 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.007431 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272155 7.405707 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.091713418192910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6609 % Double Excitation Contribution (+/-): 0.8892 % / 2.4499 % ||T1||/||T2|| : 5.3804 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 | | 0.542440 | | 2 3 | 2 1 | 97 | | 0.363230 | | 2 3 | 3 1 | 98 | | 0.196828 | | 3 2 | 1 1 | 65 | | 0.542439 | | 3 2 | 2 1 | 66 | | 0.363230 | | 3 2 | 3 1 | 67 | | 0.196828 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008852 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015358 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017751 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031008 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011249 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024027 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.021186 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008091 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014229 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016394 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022286 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027952 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010135 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017598 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020527 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.014506 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.017073 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008041 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009465 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009671 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011534 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019868 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007754 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016001 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013186 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010046 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010790 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.015667 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.017124 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007340 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017009 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019108 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010533 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011959 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011390 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013465 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011465 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013574 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014229 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016394 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027952 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010135 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020527 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.017073 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008282 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.009401 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.010696 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.011961 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010775 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012353 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.008162 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.009145 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007431 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008846 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008041 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009465 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009048 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007602 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009359 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009859 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007413 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.012933 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.013875 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010046 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010790 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.015667 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.017124 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007340 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017009 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019108 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010533 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011959 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011390 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013465 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011465 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013574 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008687 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010591 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012161 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017662 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011487 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013772 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008600 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010301 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009048 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007602 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008852 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015358 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017751 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031008 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011249 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024027 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.021186 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008091 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008687 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010591 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017662 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013772 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010301 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008282 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.009402 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.010696 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.011961 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010775 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012353 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008162 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009145 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007431 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008846 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007494 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009359 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009859 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007413 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.012933 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.013875 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009671 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011534 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019868 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007754 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016001 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013186 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022286 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012161 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007494 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017598 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011487 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.014506 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.007309 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9782733532 Total MP2 energy: -107.3535426199 Total CC2 energy: -107.3587072898 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1943885 | 5.28958 | 42663.354 | 91.08 | | ^1A1 | 2 | 0.2398443 | 6.52649 | 52639.733 | 91.29 | | ^1A1 | 3 | 0.2431894 | 6.61752 | 53373.902 | 90.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1931215 | 5.25510 | 42385.263 | 96.59 | | ^3A1 | 2 | 0.2366964 | 6.44084 | 51948.846 | 96.92 | | ^3A1 | 3 | 0.2392734 | 6.51096 | 52514.450 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1778100 | 4.83846 | 39024.778 | 90.85 | | ^1B1 | 2 | 0.2568258 | 6.98859 | 56366.745 | 91.26 | | ^1B1 | 3 | 0.2598536 | 7.07098 | 57031.274 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1774791 | 4.82945 | 38952.158 | 96.58 | | ^3B1 | 2 | 0.2561545 | 6.97032 | 56219.419 | 96.73 | | ^3B1 | 3 | 0.2578107 | 7.01539 | 56582.918 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1778100 | 4.83846 | 39024.778 | 90.85 | | ^1B2 | 2 | 0.2568258 | 6.98859 | 56366.745 | 91.26 | | ^1B2 | 3 | 0.2598536 | 7.07098 | 57031.274 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1774791 | 4.82945 | 38952.158 | 96.58 | | ^3B2 | 2 | 0.2561545 | 6.97032 | 56219.419 | 96.73 | | ^3B2 | 3 | 0.2578107 | 7.01539 | 56582.918 | 96.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2398444 | 6.52650 | 52639.763 | 90.94 | | ^1A2 | 2 | 0.2410648 | 6.55971 | 52907.598 | 91.21 | | ^1A2 | 3 | 0.3067370 | 8.34674 | 67320.988 | 90.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2392718 | 6.51092 | 52514.081 | 96.78 | | ^3A2 | 2 | 0.2408889 | 6.55492 | 52869.011 | 96.65 | | ^3A2 | 3 | 0.3066850 | 8.34532 | 67309.571 | 96.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1643187438 2 ^1A1 -107.1188630157 3 ^1A1 -107.1155178978 1 ^3A1 -107.1655858216 2 ^3A1 -107.1220109274 3 ^3A1 -107.1194338481 1 ^1B1 -107.1808973168 2 ^1B1 -107.1018814983 3 ^1B1 -107.0988536845 1 ^3B1 -107.1812281991 2 ^3B1 -107.1025527660 3 ^3B1 -107.1008965454 1 ^1B2 -107.1808973168 2 ^1B2 -107.1018814983 3 ^1B2 -107.0988536845 1 ^3B2 -107.1812281991 2 ^3B2 -107.1025527660 3 ^3B2 -107.1008965454 1 ^1A2 -107.1188628815 2 ^1A2 -107.1176425332 3 ^1A2 -107.0519702974 1 ^3A2 -107.1194355289 2 ^3A2 -107.1178183503 3 ^3A2 -107.0520223153 Total SCF energy: -106.9782733532 Total RSTAR energy: -107.3587072898 Total CCSD energy: -107.3521030647 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2362262 | 6.42804 | 51845.655 | 95.08 | | ^1A1 | 2 | 0.2772955 | 7.54559 | 60859.331 | 95.03 | | ^1A1 | 3 | 0.2911096 | 7.92149 | 63891.168 | 94.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2319784 | 6.31245 | 50913.383 | 98.34 | | ^3A1 | 2 | 0.2701882 | 7.35220 | 59299.462 | 98.46 | | ^3A1 | 3 | 0.2747705 | 7.47689 | 60305.150 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2188325 | 5.95474 | 48028.187 | 94.95 | | ^1B1 | 2 | 0.2947285 | 8.01997 | 64685.427 | 95.09 | | ^1B1 | 3 | 0.2994120 | 8.14741 | 65713.327 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2165933 | 5.89380 | 47536.727 | 98.31 | | ^3B1 | 2 | 0.2922947 | 7.95374 | 64151.281 | 98.38 | | ^3B1 | 3 | 0.2954902 | 8.04070 | 64852.610 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2188325 | 5.95474 | 48028.187 | 94.95 | | ^1B2 | 2 | 0.2947285 | 8.01997 | 64685.427 | 95.09 | | ^1B2 | 3 | 0.2994120 | 8.14741 | 65713.327 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2165933 | 5.89380 | 47536.727 | 98.31 | | ^3B2 | 2 | 0.2922947 | 7.95374 | 64151.281 | 98.38 | | ^3B2 | 3 | 0.2954902 | 8.04070 | 64852.610 | 98.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2772958 | 7.54560 | 60859.393 | 94.90 | | ^1A2 | 2 | 0.2784858 | 7.57798 | 61120.564 | 95.10 | | ^1A2 | 3 | 0.3524990 | 9.59199 | 77364.585 | 95.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2747683 | 7.47683 | 60304.674 | 98.39 | | ^3A2 | 2 | 0.2781742 | 7.56950 | 61052.176 | 98.33 | | ^3A2 | 3 | 0.3520492 | 9.57974 | 77265.858 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1158768760 2 ^1A1 -107.0748075488 3 ^1A1 -107.0609934815 1 ^3A1 -107.1201246186 2 ^3A1 -107.0819148336 3 ^3A1 -107.0773325826 1 ^1B1 -107.1332705413 2 ^1B1 -107.0573745712 3 ^1B1 -107.0526911121 1 ^3B1 -107.1355097988 2 ^3B1 -107.0598083188 3 ^3B1 -107.0566128286 1 ^1B2 -107.1332705413 2 ^1B2 -107.0573745712 3 ^1B2 -107.0526911121 1 ^3B2 -107.1355097988 2 ^3B2 -107.0598083188 3 ^3B2 -107.0566128286 1 ^1A2 -107.0748072659 2 ^1A2 -107.0736172822 3 ^1A2 -106.9996040748 1 ^3A2 -107.0773347480 2 ^3A2 -107.0739288814 3 ^3A2 -107.0000539090 Total SCF energy: -106.9782733532 Total RSTAR energy: -107.3521030647 Total CC3 energy: -107.3638681555 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2302324 | 6.26494 | 50530.180 | 90.04 | | ^1A1 | 2 | 0.2737551 | 7.44925 | 60082.290 | 90.65 | | ^1A1 | 3 | 0.2832398 | 7.70735 | 62163.956 | 88.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2274915 | 6.19036 | 49928.606 | 96.28 | | ^3A1 | 2 | 0.2684880 | 7.30593 | 58926.304 | 96.82 | | ^3A1 | 3 | 0.2721549 | 7.40571 | 59731.090 | 96.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2136393 | 5.81342 | 46888.415 | 90.00 | | ^1B1 | 2 | 0.2905772 | 7.90701 | 63774.318 | 90.49 | | ^1B1 | 3 | 0.2959711 | 8.05378 | 64958.137 | 90.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2123020 | 5.77703 | 46594.909 | 96.32 | | ^3B1 | 2 | 0.2890743 | 7.86611 | 63444.483 | 96.55 | | ^3B1 | 3 | 0.2927987 | 7.96746 | 64261.878 | 96.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2136393 | 5.81342 | 46888.415 | 90.00 | | ^1B2 | 2 | 0.2905772 | 7.90701 | 63774.318 | 90.49 | | ^1B2 | 3 | 0.2959711 | 8.05378 | 64958.137 | 90.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2123020 | 5.77703 | 46594.909 | 96.32 | | ^3B2 | 2 | 0.2890743 | 7.86611 | 63444.483 | 96.55 | | ^3B2 | 3 | 0.2927987 | 7.96746 | 64261.878 | 96.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2737544 | 7.44924 | 60082.149 | 90.31 | | ^1A2 | 2 | 0.2750276 | 7.48388 | 60361.585 | 90.47 | | ^1A2 | 3 | 0.3483222 | 9.47833 | 76447.889 | 89.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2721547 | 7.40571 | 59731.060 | 96.66 | | ^3A2 | 2 | 0.2749107 | 7.48070 | 60335.920 | 96.55 | | ^3A2 | 3 | 0.3480762 | 9.47164 | 76393.904 | 96.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1336357145 2 ^1A1 -107.0901130951 3 ^1A1 -107.0806283301 1 ^3A1 -107.1363766854 2 ^3A1 -107.0953801579 3 ^3A1 -107.0917132838 1 ^1B1 -107.1502288159 2 ^1B1 -107.0732909814 3 ^1B1 -107.0678971033 1 ^3B1 -107.1515661284 2 ^3B1 -107.0747938203 3 ^3B1 -107.0710694948 1 ^1B2 -107.1502288159 2 ^1B2 -107.0732909814 3 ^1B2 -107.0678971033 1 ^3B2 -107.1515661284 2 ^3B2 -107.0747938203 3 ^3B2 -107.0710694948 1 ^1A2 -107.0901137393 2 ^1A2 -107.0888405361 3 ^1A2 -107.0155459425 1 ^3A2 -107.0917134182 2 ^3A2 -107.0889574743 3 ^3A2 -107.0157919137 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 53014.538 13321.606 Date and time (Linux) : Thu Jan 23 11:14:32 2020 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 43 minutes 42 seconds Total wall time used in DALTON: 3 hours 42 minutes 4 seconds Date and time (Linux) : Thu Jan 23 11:14:32 2020 Host name : nazare076.cluster